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AsCsRb
Cs Rb As
data_CsRbAs _symmetry_space_group_name_H-M F-43m _cell_length_a 8.55 _cell_length_b 8.55 _cell_length_c 8.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural CsRbAs _chemical_formula_sum 'Cs4 Rb4 As4' _cell_volume 624.45 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' 25 'x+1/2, y+1/2, z' 26 'y+1/2, -x+1/2, -z' 27 '-x+1/2, -y+1/2, z' 28 '-y+1/2, x+1/2, -z' 29 'x+1/2, -y+1/2, -z' 30 'y+1/2, x+1/2, z' 31 '-x+1/2, y+1/2, -z' 32 '-y+1/2, -x+1/2, z' 33 'z+1/2, x+1/2, y' 34 '-z+1/2, y+1/2, -x' 35 'z+1/2, -x+1/2, -y' 36 '-z+1/2, -y+1/2, x' 37 '-z+1/2, x+1/2, -y' 38 'z+1/2, y+1/2, x' 39 '-z+1/2, -x+1/2, y' 40 'z+1/2, -y+1/2, -x' 41 'y+1/2, z+1/2, x' 42 '-x+1/2, -z+1/2, y' 43 '-y+1/2, z+1/2, -x' 44 'x+1/2, -z+1/2, -y' 45 '-y+1/2, -z+1/2, x' 46 'x+1/2, z+1/2, y' 47 'y+1/2, -z+1/2, -x' 48 '-x+1/2, z+1/2, -y' 49 'x+1/2, y, z+1/2' 50 'y+1/2, -x, -z+1/2' 51 '-x+1/2, -y, z+1/2' 52 '-y+1/2, x, -z+1/2' 53 'x+1/2, -y, -z+1/2' 54 'y+1/2, x, z+1/2' 55 '-x+1/2, y, -z+1/2' 56 '-y+1/2, -x, z+1/2' 57 'z+1/2, x, y+1/2' 58 '-z+1/2, y, -x+1/2' 59 'z+1/2, -x, -y+1/2' 60 '-z+1/2, -y, x+1/2' 61 '-z+1/2, x, -y+1/2' 62 'z+1/2, y, x+1/2' 63 '-z+1/2, -x, y+1/2' 64 'z+1/2, -y, -x+1/2' 65 'y+1/2, z, x+1/2' 66 '-x+1/2, -z, y+1/2' 67 '-y+1/2, z, -x+1/2' 68 'x+1/2, -z, -y+1/2' 69 '-y+1/2, -z, x+1/2' 70 'x+1/2, z, y+1/2' 71 'y+1/2, -z, -x+1/2' 72 '-x+1/2, z, -y+1/2' 73 'x, y+1/2, z+1/2' 74 'y, -x+1/2, -z+1/2' 75 '-x, -y+1/2, z+1/2' 76 '-y, x+1/2, -z+1/2' 77 'x, -y+1/2, -z+1/2' 78 'y, x+1/2, z+1/2' 79 '-x, y+1/2, -z+1/2' 80 '-y, -x+1/2, z+1/2' 81 'z, x+1/2, y+1/2' 82 '-z, y+1/2, -x+1/2' 83 'z, -x+1/2, -y+1/2' 84 '-z, -y+1/2, x+1/2' 85 '-z, x+1/2, -y+1/2' 86 'z, y+1/2, x+1/2' 87 '-z, -x+1/2, y+1/2' 88 'z, -y+1/2, -x+1/2' 89 'y, z+1/2, x+1/2' 90 '-x, -z+1/2, y+1/2' 91 '-y, z+1/2, -x+1/2' 92 'x, -z+1/2, -y+1/2' 93 '-y, -z+1/2, x+1/2' 94 'x, z+1/2, y+1/2' 95 'y, -z+1/2, -x+1/2' 96 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 4 0.0 0.0 0.5 1.0 Rb Rb1 4 0.0 0.0 0.0 1.0 As As2 4 0.25 0.25 0.75 1.0
data_CsRbAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03 _cell_length_b 6.06 _cell_length_c 6.05 _cell_angle_alpha 59.84 _cell_angle_beta 60.26 _cell_angle_gamma 59.92 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsRbAs _chemical_formula_sum 'Cs1 Rb1 As1' _cell_volume 156.11 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25 0.25 0.25 1.0 Rb Rb1 1 0.75 0.75 0.75 1.0 As As2 1 0.0 1.0 1.0 1.0
Cs Rb 1 7.4 As 2 3.7 1 71
Cs Rb As 6.03 6.06 6.05 59 60 59
Cs Rb As 0 2 o - - 0 2 o - o 0 2 + - - 0 2 o o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 + - o 1 2 o o o 1 2 + o - 1 2 + o o
6.0 6.1 6.0 59 60 59 Cs 0.25 0.25 0.25 Rb 0.75 0.75 0.75 As 0.00 1.00 1.00
mb-mp-gap-000003
P1 Rb (1a) [Cs][As]([Cs])[Cs].[Cs][As][Cs].[As][Rb].[As][Cs] As (1a) [Rb][As]([Cs])[Rb].[Rb][Cs].[Rb].[Cs].[Cs] Cs (1a) [Rb][As]([Rb])[Rb].[Rb][As][Rb].[As][Rb].[As][Cs]
SiSn
Si Sn
data_SiSn _symmetry_space_group_name_H-M F-43m _cell_length_a 6.07 _cell_length_b 6.07 _cell_length_c 6.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural SiSn _chemical_formula_sum 'Si4 Sn4' _cell_volume 223.57 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' 25 'x+1/2, y+1/2, z' 26 'y+1/2, -x+1/2, -z' 27 '-x+1/2, -y+1/2, z' 28 '-y+1/2, x+1/2, -z' 29 'x+1/2, -y+1/2, -z' 30 'y+1/2, x+1/2, z' 31 '-x+1/2, y+1/2, -z' 32 '-y+1/2, -x+1/2, z' 33 'z+1/2, x+1/2, y' 34 '-z+1/2, y+1/2, -x' 35 'z+1/2, -x+1/2, -y' 36 '-z+1/2, -y+1/2, x' 37 '-z+1/2, x+1/2, -y' 38 'z+1/2, y+1/2, x' 39 '-z+1/2, -x+1/2, y' 40 'z+1/2, -y+1/2, -x' 41 'y+1/2, z+1/2, x' 42 '-x+1/2, -z+1/2, y' 43 '-y+1/2, z+1/2, -x' 44 'x+1/2, -z+1/2, -y' 45 '-y+1/2, -z+1/2, x' 46 'x+1/2, z+1/2, y' 47 'y+1/2, -z+1/2, -x' 48 '-x+1/2, z+1/2, -y' 49 'x+1/2, y, z+1/2' 50 'y+1/2, -x, -z+1/2' 51 '-x+1/2, -y, z+1/2' 52 '-y+1/2, x, -z+1/2' 53 'x+1/2, -y, -z+1/2' 54 'y+1/2, x, z+1/2' 55 '-x+1/2, y, -z+1/2' 56 '-y+1/2, -x, z+1/2' 57 'z+1/2, x, y+1/2' 58 '-z+1/2, y, -x+1/2' 59 'z+1/2, -x, -y+1/2' 60 '-z+1/2, -y, x+1/2' 61 '-z+1/2, x, -y+1/2' 62 'z+1/2, y, x+1/2' 63 '-z+1/2, -x, y+1/2' 64 'z+1/2, -y, -x+1/2' 65 'y+1/2, z, x+1/2' 66 '-x+1/2, -z, y+1/2' 67 '-y+1/2, z, -x+1/2' 68 'x+1/2, -z, -y+1/2' 69 '-y+1/2, -z, x+1/2' 70 'x+1/2, z, y+1/2' 71 'y+1/2, -z, -x+1/2' 72 '-x+1/2, z, -y+1/2' 73 'x, y+1/2, z+1/2' 74 'y, -x+1/2, -z+1/2' 75 '-x, -y+1/2, z+1/2' 76 '-y, x+1/2, -z+1/2' 77 'x, -y+1/2, -z+1/2' 78 'y, x+1/2, z+1/2' 79 '-x, y+1/2, -z+1/2' 80 '-y, -x+1/2, z+1/2' 81 'z, x+1/2, y+1/2' 82 '-z, y+1/2, -x+1/2' 83 'z, -x+1/2, -y+1/2' 84 '-z, -y+1/2, x+1/2' 85 '-z, x+1/2, -y+1/2' 86 'z, y+1/2, x+1/2' 87 '-z, -x+1/2, y+1/2' 88 'z, -y+1/2, -x+1/2' 89 'y, z+1/2, x+1/2' 90 '-x, -z+1/2, y+1/2' 91 '-y, z+1/2, -x+1/2' 92 'x, -z+1/2, -y+1/2' 93 '-y, -z+1/2, x+1/2' 94 'x, z+1/2, y+1/2' 95 'y, -z+1/2, -x+1/2' 96 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 4 0.0 0.0 0.0 1.0 Sn Sn1 4 0.25 0.25 0.25 1.0
data_SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29 _cell_length_b 4.29 _cell_length_c 4.29 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSn _chemical_formula_sum 'Si1 Sn1' _cell_volume 55.89 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.0 0.0 0.0 1.0 Sn Sn1 1 0.75 0.75 0.75 1.0
Si Sn 1 7.9
Si Sn 4.29 4.29 4.29 60 60 60
Si Sn 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o -
4.3 4.3 4.3 59 59 59 Si 0.00 0.00 0.00 Sn 0.75 0.75 0.75
mb-mp-gap-000004
F-43m Si (1a) [Sn][Si]([Sn])([Sn])[Sn] Sn (1c) [Si][Sn]([Si])([Si])[Si]
CdCoMg6
Mg Mg Mg Mg Mg Mg Cd Co
data_Mg6CdCo _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.9 _cell_length_b 6.16 _cell_length_c 10.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural Mg6CdCo _chemical_formula_sum 'Mg12 Cd2 Co2' _cell_volume 318.19 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.0 0.25 0.42 1.0 Mg Mg1 4 0.5 0.24 0.09 1.0 Mg Mg2 2 0.0 0.0 0.67 1.0 Mg Mg3 2 0.5 0.0 0.83 1.0 Cd Cd4 2 0.5 0.0 0.33 1.0 Co Co5 2 0.0 0.0 0.15 1.0
data_Mg6CdCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11 _cell_length_b 6.11 _cell_length_c 4.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.48 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CdCo _chemical_formula_sum 'Mg6 Cd1 Co1' _cell_volume 159.09 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.83 0.25 1.0 Mg Mg1 1 0.67 0.33 0.25 1.0 Mg Mg2 1 0.67 0.83 0.25 1.0 Mg Mg3 1 0.33 0.64 0.75 1.0 Mg Mg4 1 0.86 0.17 0.75 1.0 Mg Mg5 1 0.83 0.67 0.75 1.0 Cd Cd6 1 0.33 0.17 0.75 1.0 Co Co7 1 0.15 0.35 0.25 1.0
Mg Mg 1 5.3 Mg 1 3.1 2 30 Mg 3 3.0 1 60 2 -68 Mg 2 3.1 4 92 3 132 Mg 3 3.0 2 60 4 56 Cd 4 2.9 2 46 6 -92 Co 4 2.9 1 59 7 -2
Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119
Mg Mg Mg Mg Mg Mg Cd Co 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o +
6.1 6.1 4.9 90 90 119 Mg 0.17 0.83 0.25 Mg 0.67 0.33 0.25 Mg 0.67 0.83 0.25 Mg 0.33 0.64 0.75 Mg 0.86 0.17 0.75 Mg 0.83 0.67 0.75 Cd 0.33 0.17 0.75 Co 0.15 0.35 0.25
mb-mp-gap-000011
Amm2 Co (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg] Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg] Cd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co] Mg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg] Mg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1 Mg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd]
Mg6NiY
Y Mg Mg Mg Mg Mg Mg Ni
data_YMg6Ni _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.92 _cell_length_b 5.91 _cell_length_c 12.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural YMg6Ni _chemical_formula_sum 'Y2 Mg12 Ni2' _cell_volume 353.84 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 2 0.5 0.0 0.19 1.0 Mg Mg1 4 0.0 0.24 0.58 1.0 Mg Mg2 4 0.5 0.25 0.44 1.0 Mg Mg3 2 0.0 0.0 0.35 1.0 Mg Mg4 2 0.0 0.0 0.8 1.0 Ni Ni5 2 0.5 0.0 0.63 1.0
data_YMg6Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77 _cell_length_b 5.91 _cell_length_c 4.92 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 115.91 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg6Ni _chemical_formula_sum 'Y1 Mg6 Ni1' _cell_volume 176.92 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.12 0.31 0.25 1.0 Mg Mg1 1 0.62 0.31 0.25 1.0 Mg Mg2 1 0.62 0.81 0.25 1.0 Mg Mg3 1 0.34 0.16 0.75 1.0 Mg Mg4 1 0.34 0.68 0.75 1.0 Mg Mg5 1 0.81 0.15 0.75 1.0 Mg Mg6 1 0.91 0.7 0.75 1.0 Ni Ni7 1 0.24 0.87 0.25 1.0
Y Mg 1 3.4 Mg 2 3.0 1 64 Mg 2 3.0 1 59 3 108 Mg 3 3.0 4 45 1 86 Mg 2 3.1 4 63 3 122 Mg 6 3.0 3 38 2 162 Ni 3 2.8 5 60 1 68
Y Mg Mg Mg Mg Mg Mg Ni 6.77 5.91 4.92 90 90 115
Y Mg Mg Mg Mg Mg Mg Ni 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o - o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 4 o o o 3 4 o - o 3 7 o - o 3 7 o - + 3 5 o o o 3 5 - o o 4 7 o o o 4 7 o o + 4 6 - o o 4 5 o + o 4 5 - o o 5 6 o o o 5 6 o - o 6 7 + o o 6 7 + o +
6.8 5.9 4.9 90 90 115 Y 0.12 0.31 0.25 Mg 0.62 0.31 0.25 Mg 0.62 0.81 0.25 Mg 0.34 0.16 0.75 Mg 0.34 0.68 0.75 Mg 0.81 0.15 0.75 Mg 0.91 0.70 0.75 Ni 0.24 0.87 0.25
mb-mp-gap-000018
Amm2 Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Y].[Y] Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ni][Mg][Mg][Ni].[Mg].[Mg].[Mg] Ni (1b) [Mg]1[Mg][Ni]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg].[Y].[Y] Y (1b) [Mg]1[Mg][Ni]23[Y][Ni]1([Mg][Mg]3)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg] Mg (2d) [Mg][Mg][Y]1[Ni][Mg][Mg][Mg][Ni]2([Y][Mg]1)[Mg][Mg]2 Mg (2e) [Mg][Y]1[Mg][Ni]21([Mg])[Mg][Mg]2.[Mg][Mg][Y].[Mg][Mg]
Mg14TiV
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V
data_Mg14TiV _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14TiV _chemical_formula_sum 'Mg14 Ti1 V1' _cell_volume 349.56 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 6 0.16 0.32 0.25 1.0 Mg Mg1 3 0.0 0.5 0.0 1.0 Mg Mg2 3 0.0 0.5 0.5 1.0 Mg Mg3 2 0.67 0.33 0.25 1.0 Ti Ti4 1 0.0 0.0 0.5 1.0 V V5 1 0.0 0.0 0.0 1.0
data_Mg14TiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14TiV _chemical_formula_sum 'Mg14 Ti1 V1' _cell_volume 349.56 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.83 0.12 1.0 Mg Mg1 1 0.17 0.84 0.62 1.0 Mg Mg2 1 0.67 0.33 0.12 1.0 Mg Mg3 1 0.66 0.33 0.62 1.0 Mg Mg4 1 0.67 0.83 0.12 1.0 Mg Mg5 1 0.66 0.84 0.62 1.0 Mg Mg6 1 0.33 0.17 0.37 1.0 Mg Mg7 1 0.33 0.17 0.88 1.0 Mg Mg8 1 0.33 0.66 0.37 1.0 Mg Mg9 1 0.33 0.66 0.88 1.0 Mg Mg10 1 0.84 0.17 0.37 1.0 Mg Mg11 1 0.84 0.17 0.88 1.0 Mg Mg12 1 0.83 0.67 0.38 1.0 Mg Mg13 1 0.83 0.67 0.87 1.0 Ti Ti14 1 0.17 0.33 0.62 1.0 V V15 1 0.17 0.33 0.12 1.0
Mg Mg 1 5.1 Mg 1 5.5 2 90 Mg 3 5.1 2 47 1 -180 Mg 1 3.1 3 30 2 90 Mg 2 3.1 4 30 5 -73 Mg 3 3.1 4 36 5 -88 Mg 4 3.1 6 89 7 -108 Mg 7 3.1 1 30 5 90 Mg 8 3.1 2 30 6 90 Mg 3 3.1 4 36 7 -124 Mg 4 3.1 8 62 11 -80 Mg 6 3.1 4 59 5 -20 Mg 6 3.1 4 59 12 -1 Ti 7 3.1 8 35 9 -30 V 7 3.1 9 60 1 0
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 6.31 6.31 10.14 90 90 120
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 15 o + o 0 15 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 14 o + o 1 14 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 15 o o o 2 15 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 14 o o o 3 14 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 14 o o o 5 14 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 14 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 14 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 15 o o o 8 14 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o o 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 10 14 + o o 11 13 o o o 11 13 o - o 11 14 + o o 11 15 + o +
6.3 6.3 10.1 90 90 120 Mg 0.17 0.83 0.12 Mg 0.17 0.84 0.62 Mg 0.67 0.33 0.12 Mg 0.66 0.33 0.62 Mg 0.67 0.83 0.12 Mg 0.66 0.84 0.62 Mg 0.33 0.17 0.37 Mg 0.33 0.17 0.88 Mg 0.33 0.66 0.37 Mg 0.33 0.66 0.88 Mg 0.84 0.17 0.37 Mg 0.84 0.17 0.88 Mg 0.83 0.67 0.38 Mg 0.83 0.67 0.87 Ti 0.17 0.33 0.62 V 0.17 0.33 0.12
mb-mp-gap-000030
P-6m2 V (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[V] Ti (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Ti] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][V]1.[Mg]1[Mg][Mg][V]1.[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Ti][Mg].[Mg][Ti][Mg] Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Ti].[V]
C4Ba2
Ba Ba C C C C
data_BaC2 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.66 _cell_length_b 4.78 _cell_length_c 8.34 _cell_angle_alpha 90.0 _cell_angle_beta 110.21 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba4 C8' _cell_volume 286.47 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 4 0.0 0.19 0.25 1.0 C C1 8 0.24 0.65 0.45 1.0
data_BaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51 _cell_length_b 4.51 _cell_length_c 8.34 _cell_angle_alpha 72.96 _cell_angle_beta 72.96 _cell_angle_gamma 63.89 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba2 C4' _cell_volume 143.23 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba4 1 0.81 0.19 0.25 1.0 Ba Ba5 1 0.19 0.81 0.75 1.0 C C0 1 0.11 0.41 0.45 1.0 C C1 1 0.59 0.89 0.05 1.0 C C2 1 0.41 0.11 0.95 1.0 C C3 1 0.89 0.59 0.55 1.0
Ba Ba 1 5.1 C 1 3.0 2 45 C 1 3.0 3 84 2 -83 C 2 3.0 3 82 1 -85 C 2 3.0 1 45 5 90
Ba Ba C C C C 4.51 4.51 8.34 72 72 63
Ba Ba C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 2 + - o 0 2 o o o 0 2 + o o 0 5 o - o 0 4 + o - 1 5 - o o 1 5 o o o 1 5 - + o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + -
4.5 4.5 8.3 72 72 63 Ba 0.81 0.19 0.25 Ba 0.19 0.81 0.75 C 0.11 0.41 0.45 C 0.59 0.89 0.05 C 0.41 0.11 0.95 C 0.89 0.59 0.55
mb-mp-gap-000033
C2/c Ba (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C] C (4f) [C]#[C]
AlKMg14O16
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O
data_KMg14AlO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.58 _cell_length_b 8.58 _cell_length_c 4.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural KMg14AlO16 _chemical_formula_sum 'K1 Mg14 Al1 O16' _cell_volume 322.12 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.5 0.5 0.0 1.0 Mg Mg1 4 0.0 0.25 0.5 1.0 Mg Mg2 4 0.25 0.5 0.5 1.0 Mg Mg3 4 0.25 0.25 0.0 1.0 Mg Mg4 2 0.0 0.5 0.0 1.0 Al Al5 1 0.0 0.0 0.0 1.0 O O6 4 0.0 0.23 0.0 1.0 O O7 4 0.22 0.5 0.0 1.0 O O8 4 0.25 0.25 0.5 1.0 O O9 2 0.0 0.5 0.5 1.0 O O10 1 0.0 0.0 0.5 1.0 O O11 1 0.5 0.5 0.5 1.0
data_KMg14AlO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58 _cell_length_b 8.58 _cell_length_c 4.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg14AlO16 _chemical_formula_sum 'K1 Mg14 Al1 O16' _cell_volume 322.12 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.5 0.5 0.0 1.0 Mg Mg1 1 0.0 0.5 0.0 1.0 Mg Mg2 1 0.5 0.0 0.0 1.0 Mg Mg3 1 0.0 0.25 0.5 1.0 Mg Mg4 1 0.0 0.75 0.5 1.0 Mg Mg5 1 0.5 0.25 0.5 1.0 Mg Mg6 1 0.5 0.75 0.5 1.0 Mg Mg7 1 0.25 0.0 0.5 1.0 Mg Mg8 1 0.25 0.5 0.5 1.0 Mg Mg9 1 0.75 0.0 0.5 1.0 Mg Mg10 1 0.75 0.5 0.5 1.0 Mg Mg11 1 0.25 0.25 0.0 1.0 Mg Mg12 1 0.25 0.75 0.0 1.0 Mg Mg13 1 0.75 0.25 0.0 1.0 Mg Mg14 1 0.75 0.75 0.0 1.0 Al Al15 1 0.0 0.0 0.0 1.0 O O16 1 0.23 0.0 0.0 1.0 O O17 1 0.22 0.5 0.0 1.0 O O18 1 0.77 0.0 0.0 1.0 O O19 1 0.78 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.23 0.0 1.0 O O29 1 0.0 0.77 0.0 1.0 O O30 1 0.5 0.22 0.0 1.0 O O31 1 0.5 0.78 0.0 1.0
K Mg 1 4.3 Mg 1 4.3 2 90 Mg 2 3.1 1 90 3 46 Mg 2 3.1 4 88 1 -90 Mg 1 3.1 3 46 4 63 Mg 1 3.1 6 89 5 55 Mg 6 3.0 4 45 3 -46 Mg 6 3.0 7 45 4 0 Mg 6 3.0 3 60 8 109 Mg 6 3.0 7 45 1 90 Mg 1 3.0 3 45 2 0 Mg 1 3.0 2 45 9 -90 Mg 1 3.0 3 45 6 90 Mg 1 3.0 7 60 11 -71 Al 12 3.1 4 60 8 71 O 16 1.9 12 45 8 -55 O 2 1.9 12 45 13 0 O 14 2.2 10 46 3 -62 O 14 2.1 15 7 11 -90 O 4 2.1 8 44 6 0 O 5 2.1 9 45 7 0 O 10 2.1 11 0 6 180 O 11 2.2 7 45 15 56 O 4 2.2 8 45 16 55 O 4 2.1 5 0 9 90 O 8 2.1 10 0 6 -90 O 6 2.1 9 45 7 0 O 16 1.9 12 45 4 55 O 13 2.2 5 46 2 62 O 3 1.9 12 45 14 0 O 15 2.1 13 7 7 -90
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 8.58 8.58 4.38 90 90 90
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 0 17 o o o 0 30 o o o 0 27 o o - 0 27 o o o 0 31 o o o 0 19 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 17 o o o 1 29 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 17 o o o 8 17 o o + 8 25 o o o 8 21 o o o 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 27 o o o 10 22 o o o 10 19 o o o 10 19 o o + 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 16 o o o 11 17 o o o 11 30 o o o 12 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 29 o o o 12 31 o o o 13 30 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 18 o o o 13 19 o o o 14 31 o o o 14 19 o o o 14 23 o o - 14 23 o o o 14 29 + o o 14 18 o + o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o
8.6 8.6 4.4 90 90 90 K 0.50 0.50 0.00 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.00 0.25 0.50 Mg 0.00 0.75 0.50 Mg 0.50 0.25 0.50 Mg 0.50 0.75 0.50 Mg 0.25 0.00 0.50 Mg 0.25 0.50 0.50 Mg 0.75 0.00 0.50 Mg 0.75 0.50 0.50 Mg 0.25 0.25 0.00 Mg 0.25 0.75 0.00 Mg 0.75 0.25 0.00 Mg 0.75 0.75 0.00 Al 0.00 0.00 0.00 O 0.23 0.00 0.00 O 0.22 0.50 0.00 O 0.77 0.00 0.00 O 0.78 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.23 0.00 O 0.00 0.77 0.00 O 0.50 0.22 0.00 O 0.50 0.78 0.00
mb-mp-gap-000038
P4/mmm Al (1a) [O][Al]([O])([O])([O])([O])[O] O (1b) O1[Mg][Mg][Mg][Mg]1.[Al].[Al] K (1c) [O][K].[O].[O].[O].[O].[O] O (1d) [Mg]1[Mg]O1.[Mg][Mg].[K].[K] O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] Mg (2f) [O][Mg][O].[O].[O].[O].[O] Mg (4j) [O][Mg][O].[O].[O].[O].[O] O (4k) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg] O (4l) O1[Mg][Mg][Mg][Al]1.[Mg].[Mg] Mg (4m) [O][Mg][O].[O].[O].[O].[O] O (4n) [Mg]O[Mg].[Mg][Mg][K].[Mg] Mg (4o) [O][Mg][O].[O].[O].[O].[O]
Mg30O32SiSn
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Mg30SiSnO32 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.64 _cell_length_b 8.64 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg30SiSnO32 _chemical_formula_sum 'Mg30 Si1 Sn1 O32' _cell_volume 642.48 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.0 0.26 0.25 1.0 Mg Mg1 8 0.25 0.5 0.25 1.0 Mg Mg2 4 0.25 0.25 0.5 1.0 Mg Mg3 4 0.25 0.25 0.0 1.0 Mg Mg4 2 0.0 0.5 0.0 1.0 Mg Mg5 2 0.0 0.5 0.5 1.0 Mg Mg6 1 0.5 0.5 0.0 1.0 Mg Mg7 1 0.5 0.5 0.5 1.0 Si Si8 1 0.0 0.0 0.5 1.0 Sn Sn9 1 0.0 0.0 0.0 1.0 O O10 8 0.25 0.25 0.25 1.0 O O11 4 0.0 0.26 0.5 1.0 O O12 4 0.0 0.27 0.0 1.0 O O13 4 0.0 0.5 0.25 1.0 O O14 4 0.25 0.5 0.5 1.0 O O15 4 0.25 0.5 0.0 1.0 O O16 2 0.0 0.0 0.27 1.0 O O17 2 0.5 0.5 0.25 1.0
data_Mg30SiSnO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64 _cell_length_b 8.64 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg30SiSnO32 _chemical_formula_sum 'Mg30 Si1 Sn1 O32' _cell_volume 642.48 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.5 0.0 1.0 Mg Mg1 1 0.0 0.5 0.5 1.0 Mg Mg2 1 0.5 0.0 0.0 1.0 Mg Mg3 1 0.5 0.0 0.5 1.0 Mg Mg4 1 0.5 0.5 0.0 1.0 Mg Mg5 1 0.5 0.5 0.5 1.0 Mg Mg6 1 0.0 0.26 0.25 1.0 Mg Mg7 1 0.0 0.26 0.75 1.0 Mg Mg8 1 0.0 0.74 0.25 1.0 Mg Mg9 1 0.0 0.74 0.75 1.0 Mg Mg10 1 0.5 0.25 0.25 1.0 Mg Mg11 1 0.5 0.25 0.75 1.0 Mg Mg12 1 0.5 0.75 0.25 1.0 Mg Mg13 1 0.5 0.75 0.75 1.0 Mg Mg14 1 0.26 0.0 0.25 1.0 Mg Mg15 1 0.26 0.0 0.75 1.0 Mg Mg16 1 0.25 0.5 0.25 1.0 Mg Mg17 1 0.25 0.5 0.75 1.0 Mg Mg18 1 0.74 0.0 0.25 1.0 Mg Mg19 1 0.74 0.0 0.75 1.0 Mg Mg20 1 0.75 0.5 0.25 1.0 Mg Mg21 1 0.75 0.5 0.75 1.0 Mg Mg22 1 0.25 0.25 0.0 1.0 Mg Mg23 1 0.25 0.25 0.5 1.0 Mg Mg24 1 0.25 0.75 0.0 1.0 Mg Mg25 1 0.25 0.75 0.5 1.0 Mg Mg26 1 0.75 0.25 0.0 1.0 Mg Mg27 1 0.75 0.25 0.5 1.0 Mg Mg28 1 0.75 0.75 0.0 1.0 Mg Mg29 1 0.75 0.75 0.5 1.0 Si Si30 1 0.0 0.0 0.5 1.0 Sn Sn31 1 0.0 0.0 0.0 1.0 O O32 1 0.27 0.0 0.0 1.0 O O33 1 0.26 0.0 0.5 1.0 O O34 1 0.25 0.5 0.0 1.0 O O35 1 0.25 0.5 0.5 1.0 O O36 1 0.73 0.0 0.0 1.0 O O37 1 0.74 0.0 0.5 1.0 O O38 1 0.75 0.5 0.0 1.0 O O39 1 0.75 0.5 0.5 1.0 O O40 1 0.25 0.25 0.25 1.0 O O41 1 0.25 0.25 0.75 1.0 O O42 1 0.25 0.75 0.25 1.0 O O43 1 0.25 0.75 0.75 1.0 O O44 1 0.75 0.25 0.25 1.0 O O45 1 0.75 0.25 0.75 1.0 O O46 1 0.75 0.75 0.25 1.0 O O47 1 0.75 0.75 0.75 1.0 O O48 1 0.0 0.0 0.27 1.0 O O49 1 0.0 0.0 0.73 1.0 O O50 1 0.0 0.5 0.25 1.0 O O51 1 0.0 0.5 0.75 1.0 O O52 1 0.5 0.0 0.25 1.0 O O53 1 0.5 0.0 0.75 1.0 O O54 1 0.5 0.5 0.25 1.0 O O55 1 0.5 0.5 0.75 1.0 O O56 1 0.0 0.27 0.0 1.0 O O57 1 0.0 0.26 0.5 1.0 O O58 1 0.0 0.73 0.0 1.0 O O59 1 0.0 0.74 0.5 1.0 O O60 1 0.5 0.25 0.0 1.0 O O61 1 0.5 0.25 0.5 1.0 O O62 1 0.5 0.75 0.0 1.0 O O63 1 0.5 0.75 0.5 1.0
Mg Mg 1 4.3 Mg 1 6.1 2 90 Mg 3 4.3 2 55 1 180 Mg 1 4.3 3 45 2 90 Mg 5 4.3 2 45 4 -55 Mg 2 3.0 1 45 6 -90 Mg 2 3.0 7 91 6 -90 Mg 2 3.0 1 45 7 180 Mg 2 3.0 8 89 9 0 Mg 6 3.0 5 45 4 0 Mg 6 3.0 4 45 11 180 Mg 6 3.0 5 45 11 180 Mg 6 3.0 13 90 12 180 Mg 4 3.0 11 60 3 -54 Mg 4 3.0 12 60 8 -36 Mg 7 3.0 9 46 6 -27 Mg 8 3.0 10 46 6 27 Mg 4 3.0 11 60 3 54 Mg 4 3.0 12 60 16 -109 Mg 6 3.0 13 60 11 55 Mg 6 3.0 14 60 12 -55 Mg 5 3.0 11 60 17 -71 Mg 11 3.0 12 45 17 -45 Mg 5 3.0 17 60 13 -71 Mg 18 3.0 13 30 14 90 Mg 5 3.0 11 60 21 71 Mg 12 3.0 22 60 21 35 Mg 5 3.0 13 60 21 -71 Mg 14 3.0 22 60 13 -35 Si 7 3.1 15 59 8 -36 Sn 23 3.1 7 60 15 70 O 3 2.0 15 46 23 -55 O 4 2.0 15 45 16 0 O 23 2.1 25 0 5 180 O 6 2.1 17 45 18 0 O 3 2.0 19 46 27 55 O 4 2.0 19 45 20 0 O 27 2.1 29 0 5 180 O 6 2.1 22 45 21 0 O 23 2.2 24 1 7 -46 O 24 2.2 8 45 16 -53 O 25 2.2 26 1 9 46 O 26 2.2 10 45 18 -56 O 27 2.2 28 1 19 -46 O 28 2.2 20 45 12 56 O 29 2.2 30 1 13 135 O 30 2.2 14 46 22 -55 O 31 2.0 7 46 15 -55 O 31 2.0 8 46 16 55 O 7 2.1 9 0 2 180 O 8 2.1 10 0 2 -180 O 15 2.1 19 0 4 180 O 16 2.1 20 0 4 180 O 6 2.1 13 45 21 -55 O 6 2.1 14 45 22 55 O 1 2.0 7 46 23 55 O 2 2.0 7 45 8 0 O 1 2.0 9 46 25 -55 O 2 2.0 9 45 10 0 O 23 2.1 27 0 5 -180 O 6 2.1 11 45 12 0 O 29 2.1 25 0 5 180 O 6 2.1 14 45 13 0
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.64 8.64 8.6 90 90 90
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 38 - o o 0 56 o o o 0 51 o o - 0 34 o o o 0 58 o o o 0 50 o o o 1 39 - o o 1 57 o o o 1 50 o o o 1 35 o o o 1 59 o o o 1 51 o o o 2 32 o o o 2 62 o - o 2 53 o o - 2 60 o o o 2 52 o o o 2 36 o o o 3 33 o o o 3 63 o - o 3 52 o o o 3 61 o o o 3 53 o o o 3 37 o o o 4 34 o o o 4 60 o o o 4 55 o o - 4 62 o o o 4 54 o o o 4 38 o o o 5 35 o o o 5 61 o o o 5 54 o o o 5 63 o o o 5 55 o o o 5 39 o o o 6 44 - o o 6 40 o o o 6 48 o o o 6 56 o o o 6 50 o o o 6 57 o o o 7 45 - o o 7 49 o o o 7 41 o o o 7 57 o o o 7 56 o o + 7 51 o o o 8 46 - o o 8 58 o o o 8 50 o o o 8 59 o o o 8 42 o o o 8 48 o + o 9 47 - o o 9 59 o o o 9 58 o o + 9 51 o o o 9 49 o + o 9 43 o o o 10 40 o o o 10 44 o o o 10 52 o o o 10 60 o o o 10 54 o o o 10 61 o o o 11 41 o o o 11 53 o o o 11 45 o o o 11 61 o o o 11 60 o o + 11 55 o o o 12 42 o o o 12 62 o o o 12 54 o o o 12 63 o o o 12 46 o o o 12 52 o + o 13 43 o o o 13 63 o o o 13 62 o o + 13 55 o o o 13 53 o + o 13 47 o o o 14 42 o - o 14 40 o o o 14 48 o o o 14 52 o o o 14 32 o o o 14 33 o o o 15 43 o - o 15 49 o o o 15 41 o o o 15 33 o o o 15 32 o o + 15 53 o o o 16 40 o o o 16 42 o o o 16 50 o o o 16 54 o o o 16 34 o o o 16 35 o o o 17 41 o o o 17 51 o o o 17 43 o o o 17 35 o o o 17 34 o o + 17 55 o o o 18 52 o o o 18 36 o o o 18 37 o o o 18 46 o - o 18 44 o o o 18 48 + o o 19 37 o o o 19 36 o o + 19 53 o o o 19 47 o - o 19 49 + o o 19 45 o o o 20 54 o o o 20 38 o o o 20 39 o o o 20 44 o o o 20 46 o o o 20 50 + o o 21 39 o o o 21 38 o o + 21 55 o o o 21 45 o o o 21 51 + o o 21 47 o o o 22 41 o o - 22 40 o o o 22 34 o o o 22 56 o o o 22 60 o o o 22 32 o o o 23 40 o o o 23 41 o o o 23 57 o o o 23 33 o o o 23 61 o o o 23 35 o o o 24 34 o o o 24 58 o o o 24 43 o o - 24 42 o o o 24 32 o + o 24 62 o o o 25 59 o o o 25 42 o o o 25 43 o o o 25 63 o o o 25 35 o o o 25 33 o + o 26 60 o o o 26 36 o o o 26 45 o o - 26 44 o o o 26 56 + o o 26 38 o o o 27 37 o o o 27 61 o o o 27 39 o o o 27 44 o o o 27 45 o o o 27 57 + o o 28 36 o + o 28 62 o o o 28 58 + o o 28 38 o o o 28 47 o o - 28 46 o o o 29 63 o o o 29 39 o o o 29 37 o + o 29 59 + o o 29 46 o o o 29 47 o o o 30 37 - o o 30 59 o - o 30 48 o o o 30 49 o o o 30 33 o o o 30 57 o o o 31 36 - o o 31 58 o - o 31 49 o o - 31 48 o o o 31 32 o o o 31 56 o o o
8.6 8.6 8.6 90 90 90 Mg 0.00 0.50 0.00 Mg 0.00 0.50 0.50 Mg 0.50 0.00 0.00 Mg 0.50 0.00 0.50 Mg 0.50 0.50 0.00 Mg 0.50 0.50 0.50 Mg 0.00 0.26 0.25 Mg 0.00 0.26 0.75 Mg 0.00 0.74 0.25 Mg 0.00 0.74 0.75 Mg 0.50 0.25 0.25 Mg 0.50 0.25 0.75 Mg 0.50 0.75 0.25 Mg 0.50 0.75 0.75 Mg 0.26 0.00 0.25 Mg 0.26 0.00 0.75 Mg 0.25 0.50 0.25 Mg 0.25 0.50 0.75 Mg 0.74 0.00 0.25 Mg 0.74 0.00 0.75 Mg 0.75 0.50 0.25 Mg 0.75 0.50 0.75 Mg 0.25 0.25 0.00 Mg 0.25 0.25 0.50 Mg 0.25 0.75 0.00 Mg 0.25 0.75 0.50 Mg 0.75 0.25 0.00 Mg 0.75 0.25 0.50 Mg 0.75 0.75 0.00 Mg 0.75 0.75 0.50 Si 0.00 0.00 0.50 Sn 0.00 0.00 0.00 O 0.27 0.00 0.00 O 0.26 0.00 0.50 O 0.25 0.50 0.00 O 0.25 0.50 0.50 O 0.73 0.00 0.00 O 0.74 0.00 0.50 O 0.75 0.50 0.00 O 0.75 0.50 0.50 O 0.25 0.25 0.25 O 0.25 0.25 0.75 O 0.25 0.75 0.25 O 0.25 0.75 0.75 O 0.75 0.25 0.25 O 0.75 0.25 0.75 O 0.75 0.75 0.25 O 0.75 0.75 0.75 O 0.00 0.00 0.27 O 0.00 0.00 0.73 O 0.00 0.50 0.25 O 0.00 0.50 0.75 O 0.50 0.00 0.25 O 0.50 0.00 0.75 O 0.50 0.50 0.25 O 0.50 0.50 0.75 O 0.00 0.27 0.00 O 0.00 0.26 0.50 O 0.00 0.73 0.00 O 0.00 0.74 0.50 O 0.50 0.25 0.00 O 0.50 0.25 0.50 O 0.50 0.75 0.00 O 0.50 0.75 0.50
mb-mp-gap-000040
P4/mmm Sn (1a) [O][Sn]([O])([O])[O].[O].[O] Si (1b) [O][Si][O].[O].[O].[O].[O] Mg (1c) [O][Mg][O].[O].[O].[O].[O] Mg (1d) [O][Mg][O].[O].[O].[O].[O] Mg (2e) [O][Mg][O].[O].[O].[O].[O] Mg (2f) [O][Mg][O].[O].[O].[O].[O] O (2g) [Si]O[Mg][Sn]([Mg])([Mg])[Mg] O (2h) [Mg]O[Mg].[Mg][Mg][Mg].[Mg] O (4i) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] Mg (4j) [O][Mg][O].[O].[O].[O].[O] Mg (4k) [O][Mg][O].[O].[O].[O].[O] O (4l) [Mg]O[Mg][Mg][Mg][Sn].[Mg] O (4m) [Mg]O[Mg].[Mg][Mg][Mg].[Si] O (4n) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] O (4o) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg] O (8r) [Mg][Mg][Mg]O[Mg][Mg][Mg] Mg (8s) [O][Mg][O].[O].[O].[O].[O] Mg (8t) [O][Mg][O].[O].[O].[O].[O]
Bi6Mg12
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi
data_Mg2Bi _symmetry_space_group_name_H-M R32 _cell_length_a 5.8 _cell_length_b 5.8 _cell_length_c 16.08 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 155 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg12 Bi6' _cell_volume 467.76 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x-y, z' 3 '-x+y, -x, z' 4 'y, x, -z' 5 'x-y, -y, -z' 6 '-x, -x+y, -z' 7 'x+2/3, y+1/3, z+1/3' 8 '-y+2/3, x-y+1/3, z+1/3' 9 '-x+y+2/3, -x+1/3, z+1/3' 10 'y+2/3, x+1/3, -z+1/3' 11 'x-y+2/3, -y+1/3, -z+1/3' 12 '-x+2/3, -x+y+1/3, -z+1/3' 13 'x+1/3, y+2/3, z+2/3' 14 '-y+1/3, x-y+2/3, z+2/3' 15 '-x+y+1/3, -x+2/3, z+2/3' 16 'y+1/3, x+2/3, -z+2/3' 17 'x-y+1/3, -y+2/3, -z+2/3' 18 '-x+1/3, -x+y+2/3, -z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 9 0.0 0.34 0.0 1.0 Mg Mg1 3 0.0 0.0 0.5 1.0 Bi Bi2 6 0.0 0.0 0.16 1.0
data_Mg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.8 _cell_length_b 5.8 _cell_length_c 16.08 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg12 Bi6' _cell_volume 467.76 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.34 0.0 1.0 Mg Mg1 1 0.66 0.66 0.0 1.0 Mg Mg2 1 0.33 0.67 0.17 1.0 Mg Mg3 1 0.34 0.0 0.0 1.0 Mg Mg4 1 0.67 0.67 0.33 1.0 Mg Mg5 1 0.33 1.0 0.33 1.0 Mg Mg6 1 0.0 0.0 0.5 1.0 Mg Mg7 1 0.0 0.33 0.33 1.0 Mg Mg8 1 0.33 0.0 0.67 1.0 Mg Mg9 1 1.0 0.33 0.67 1.0 Mg Mg10 1 0.67 0.33 0.83 1.0 Mg Mg11 1 0.67 0.67 0.67 1.0 Bi Bi12 1 0.67 0.33 0.17 1.0 Bi Bi13 1 0.0 0.0 0.16 1.0 Bi Bi14 1 0.33 0.67 0.5 1.0 Bi Bi15 1 0.67 0.33 0.5 1.0 Bi Bi16 1 0.0 0.0 0.84 1.0 Bi Bi17 1 0.33 0.67 0.83 1.0
Mg Mg 1 3.3 Mg 2 3.3 1 60 Mg 2 3.3 1 61 3 110 Mg 3 3.3 2 109 1 145 Mg 3 3.3 5 61 1 150 Mg 5 4.7 6 90 3 -105 Mg 3 3.3 7 17 5 -143 Mg 7 3.3 8 146 5 25 Mg 9 3.3 7 121 5 -12 Mg 9 3.3 10 60 7 -141 Mg 11 3.3 10 61 9 -71 Bi 5 3.3 2 36 4 30 Bi 4 3.3 1 59 8 20 Bi 12 3.3 5 36 8 -30 Bi 5 3.3 12 36 9 -30 Bi 9 3.3 11 61 12 -110 Bi 12 3.3 11 61 17 54
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi 5.8 5.8 16.08 90 90 120
Bi Bi Mg Mg Mg Mg 0 1 + + o 0 1 + o o 0 1 o + o 0 5 o o + 0 5 o o o 0 3 + + - 0 3 o + o 0 4 o + o 0 4 + o o 0 4 o o o 0 2 o + - 0 2 o o o 1 3 o o o 1 3 o o - 1 4 o o o 1 4 o - o 1 4 - o o 1 2 o o - 1 2 - o o 1 5 - o o 1 5 - - + 2 4 o o + 2 4 o o o 2 5 o o + 2 5 o - + 2 5 - o + 2 3 o + o 2 3 + o o 2 3 o o o 3 4 o o o 3 4 o - + 3 5 - o + 3 5 o - + 3 5 - - + 4 5 o o o 4 5 - o +
5.8 5.8 16.1 90 90 119 Mg 0.00 0.34 0.00 Mg 0.66 0.66 0.00 Mg 0.33 0.67 0.17 Mg 0.34 0.00 0.00 Mg 0.67 0.67 0.33 Mg 0.33 1.00 0.33 Mg 0.00 0.00 0.50 Mg 0.00 0.33 0.33 Mg 0.33 0.00 0.67 Mg 1.00 0.33 0.67 Mg 0.67 0.33 0.83 Mg 0.67 0.67 0.67 Bi 0.67 0.33 0.17 Bi 0.00 0.00 0.16 Bi 0.33 0.67 0.50 Bi 0.67 0.33 0.50 Bi 0.00 0.00 0.84 Bi 0.33 0.67 0.83
mb-mp-gap-000042
R32 Mg (3b) [Mg]1[Bi]2[Bi]1[Mg]2.[Bi]1[Mg][Bi]([Mg]1)[Bi]1[Mg][Bi][Mg]1.[Mg] Bi (6c) [Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg].[Mg].[Mg].[Mg] Mg (9d) [Mg]1[Bi]2[Mg][Bi]1[Mg]2.[Mg][Bi][Mg].[Mg][Bi][Mg].[Mg].[Mg]
Be12O48Sb8Si12
Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Be3Si3(SbO6)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 8.28 _cell_length_b 8.26 _cell_length_c 16.47 _cell_angle_alpha 90.0 _cell_angle_beta 119.3 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural Be3Si3(SbO6)2 _chemical_formula_sum 'Be12 Si12 Sb8 O48' _cell_volume 983.2 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 4 0.01 0.66 0.6 1.0 Be Be1 4 0.31 0.66 0.92 1.0 Be Be2 4 0.33 0.15 0.76 1.0 Si Si3 4 0.02 0.21 0.09 1.0 Si Si4 4 0.31 0.22 0.42 1.0 Si Si5 4 0.33 0.73 0.26 1.0 Sb Sb6 4 0.33 0.55 0.58 1.0 Sb Sb7 4 0.35 0.5 0.09 1.0 O O8 4 0.09 0.74 0.52 1.0 O O9 4 0.11 0.02 0.11 1.0 O O10 4 0.11 0.74 0.19 1.0 O O11 4 0.13 0.73 0.38 1.0 O O12 4 0.21 0.16 0.96 1.0 O O13 4 0.21 0.17 0.64 1.0 O O14 4 0.26 0.24 0.31 1.0 O O15 4 0.28 0.03 0.45 1.0 O O16 4 0.39 0.54 0.29 1.0 O O17 4 0.41 0.66 0.86 1.0 O O18 4 0.44 0.71 0.71 1.0 O O19 4 0.46 0.73 0.03 1.0
data_Be3Si3(SbO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26 _cell_length_b 8.28 _cell_length_c 14.37 _cell_angle_alpha 90.87 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Si3(SbO6)2 _chemical_formula_sum 'Be12 Si12 Sb8 O48' _cell_volume 983.2 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.85 0.93 0.76 1.0 Be Be1 1 0.66 0.92 0.4 1.0 Be Be2 1 0.16 0.58 0.1 1.0 Be Be3 1 0.34 0.08 0.6 1.0 Be Be4 1 0.84 0.42 0.9 1.0 Be Be5 1 0.16 0.61 0.42 1.0 Be Be6 1 0.66 0.89 0.08 1.0 Be Be7 1 0.84 0.39 0.58 1.0 Be Be8 1 0.34 0.11 0.92 1.0 Be Be9 1 0.65 0.43 0.26 1.0 Be Be10 1 0.15 0.07 0.24 1.0 Be Be11 1 0.35 0.57 0.74 1.0 Si Si12 1 0.23 0.93 0.76 1.0 Si Si13 1 0.73 0.57 0.74 1.0 Si Si14 1 0.77 0.07 0.24 1.0 Si Si15 1 0.27 0.43 0.26 1.0 Si Si16 1 0.72 0.11 0.92 1.0 Si Si17 1 0.22 0.39 0.58 1.0 Si Si18 1 0.28 0.89 0.08 1.0 Si Si19 1 0.78 0.61 0.42 1.0 Si Si20 1 0.21 0.43 0.91 1.0 Si Si21 1 0.71 0.07 0.59 1.0 Si Si22 1 0.79 0.57 0.09 1.0 Si Si23 1 0.29 0.93 0.41 1.0 Sb Sb24 1 0.5 0.24 0.09 1.0 Sb Sb25 1 0.0 0.74 0.59 1.0 Sb Sb26 1 0.5 0.76 0.91 1.0 Sb Sb27 1 1.0 0.26 0.41 1.0 Sb Sb28 1 0.55 0.25 0.42 1.0 Sb Sb29 1 0.05 0.25 0.08 1.0 Sb Sb30 1 0.45 0.75 0.58 1.0 Sb Sb31 1 0.95 0.75 0.92 1.0 O O32 1 0.16 0.75 0.04 1.0 O O33 1 0.04 0.9 0.79 1.0 O O34 1 0.54 0.6 0.71 1.0 O O35 1 0.96 0.1 0.21 1.0 O O36 1 0.46 0.4 0.29 1.0 O O37 1 0.53 0.17 0.95 1.0 O O38 1 0.03 0.33 0.55 1.0 O O39 1 0.47 0.83 0.05 1.0 O O40 1 0.97 0.67 0.45 1.0 O O41 1 0.02 0.5 0.89 1.0 O O42 1 0.52 1.0 0.61 1.0 O O43 1 0.98 0.5 0.11 1.0 O O44 1 0.17 0.07 0.36 1.0 O O45 1 0.67 0.43 0.14 1.0 O O46 1 0.83 0.93 0.64 1.0 O O47 1 0.33 0.57 0.86 1.0 O O48 1 0.66 0.75 0.46 1.0 O O49 1 0.48 0.0 0.39 1.0 O O50 1 0.34 0.25 0.54 1.0 O O51 1 0.84 0.25 0.96 1.0 O O52 1 0.74 0.07 0.48 1.0 O O53 1 0.66 0.06 0.14 1.0 O O54 1 0.84 0.56 0.64 1.0 O O55 1 0.34 0.94 0.86 1.0 O O56 1 0.74 0.42 0.81 1.0 O O57 1 0.24 0.08 0.69 1.0 O O58 1 0.26 0.58 0.19 1.0 O O59 1 0.76 0.92 0.31 1.0 O O60 1 0.74 0.05 0.81 1.0 O O61 1 0.24 0.45 0.69 1.0 O O62 1 0.26 0.95 0.19 1.0 O O63 1 0.76 0.55 0.31 1.0 O O64 1 0.23 0.25 0.88 1.0 O O65 1 0.73 0.25 0.62 1.0 O O66 1 0.77 0.75 0.12 1.0 O O67 1 0.27 0.75 0.38 1.0 O O68 1 0.79 0.74 0.79 1.0 O O69 1 0.29 0.76 0.71 1.0 O O70 1 0.21 0.26 0.21 1.0 O O71 1 0.71 0.24 0.29 1.0 O O72 1 0.73 0.93 0.97 1.0 O O73 1 0.23 0.57 0.53 1.0 O O74 1 0.27 0.07 0.03 1.0 O O75 1 0.77 0.43 0.47 1.0 O O76 1 0.76 0.57 0.98 1.0 O O77 1 0.26 0.93 0.52 1.0 O O78 1 0.24 0.43 0.02 1.0 O O79 1 0.16 0.44 0.36 1.0
Be Be 1 5.3 Be 2 6.6 1 145 Be 2 8.0 3 70 1 20 Be 1 4.8 4 51 2 -160 Be 3 4.7 2 47 4 38 Be 2 4.7 3 47 6 180 Be 5 4.7 4 47 1 -50 Be 4 4.7 5 47 8 -180 Be 2 4.5 7 60 3 57 Be 3 4.8 10 64 6 -75 Be 4 4.5 9 60 5 -57 Si 12 3.2 1 73 6 -79 Si 5 2.8 8 35 12 -38 Si 10 3.2 11 73 8 79 Si 3 2.8 6 35 10 38 Si 5 2.8 9 38 14 -125 Si 4 2.8 12 38 6 -19 Si 3 2.8 7 38 16 125 Si 2 2.8 10 38 8 19 Si 9 2.8 12 37 18 -118 Si 8 2.8 4 37 14 123 Si 7 2.8 10 37 20 118 Si 6 2.8 2 37 16 -123 Sb 10 3.1 16 66 15 53 Sb 6 3.0 18 68 13 -35 Sb 12 3.1 14 66 13 -53 Sb 8 3.0 20 68 15 35 Sb 10 2.9 22 21 4 -6 Sb 3 2.9 11 35 16 -179 Sb 12 2.9 24 21 2 6 Sb 5 2.9 1 35 14 179 O 3 1.6 19 32 16 173 O 13 1.6 26 67 12 -109 O 14 1.6 12 20 31 -7 O 15 1.6 28 67 10 109 O 16 1.6 10 20 29 7 O 17 1.7 9 24 5 46 O 18 1.7 6 80 4 -85 O 19 1.7 7 24 33 -15 O 20 1.7 8 80 2 85 O 21 1.7 12 95 34 32 O 31 2.2 2 67 13 -23 O 23 1.7 10 95 36 -32 O 11 1.7 16 86 29 44 O 23 1.7 10 31 25 -1 O 1 1.7 43 48 14 91 O 21 1.7 12 31 27 1 O 2 1.6 20 32 31 4 O 29 2.2 45 47 4 83 O 4 1.6 18 32 29 -4 O 5 1.6 17 32 38 109 O 22 1.7 29 43 50 66 O 15 1.7 25 30 36 -87 O 8 1.7 14 32 35 110 O 13 1.7 27 30 34 87 O 5 1.5 14 26 52 -6 O 4 1.5 51 117 18 -8 O 3 1.5 16 26 33 6 O 2 1.5 49 117 20 8 O 17 1.6 52 119 38 132 O 12 1.6 18 23 48 -9 O 19 1.6 33 119 40 -132 O 10 1.6 20 23 46 9 O 9 1.5 21 26 42 49 O 8 1.5 22 26 53 153 O 7 1.5 23 26 44 -49 O 6 1.5 24 26 59 19 O 14 1.7 1 23 32 21 O 13 1.7 12 23 31 21 O 16 1.7 11 23 30 -21 O 15 1.7 10 23 29 -21 O 32 2.5 27 44 69 124 O 6 1.7 18 25 31 -14 O 30 2.5 25 44 71 -124 O 8 1.7 20 25 29 14 O 5 1.7 32 53 57 -105 O 24 1.7 31 43 43 -66 O 3 1.7 30 53 59 105 O 6 1.7 16 32 71 13
Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.26 8.28 14.37 90 90 90
Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 68 o o o 0 46 o o o 0 60 o + o 0 33 + o o 1 48 o o o 1 49 o + o 1 59 o o o 1 52 o + o 2 43 - o o 2 32 o o o 2 78 o o o 2 58 o o o 3 77 o - o 3 57 o o o 3 42 o - o 3 50 o o o 4 56 o o o 4 76 o o o 4 51 o o o 4 41 + o o 5 79 o o o 5 40 - o o 5 73 o o o 5 67 o o o 6 39 o o o 6 53 o + o 6 66 o o o 6 72 o o - 7 65 o o o 7 75 o o o 7 38 + o o 7 54 o o o 8 74 o o + 8 64 o o o 8 55 o - o 8 37 o o o 9 36 o o o 9 71 o o o 9 45 o o o 9 63 o o o 10 35 - o o 10 62 o - o 10 44 o o o 10 70 o o o 11 61 o o o 11 47 o o o 11 69 o o o 11 34 o o o 12 33 o o o 12 69 o o o 12 57 o + o 12 55 o o o 13 34 o o o 13 54 o o o 13 56 o o o 13 68 o o o 14 53 o o o 14 59 o - o 14 71 o o o 14 35 o o o 15 70 o o o 15 58 o o o 15 79 o o o 15 36 o o o 16 37 o o o 16 60 o o o 16 72 o - o 16 51 o o o 17 38 o o o 17 50 o o o 17 73 o o o 17 61 o o o 18 32 o o o 18 74 o + o 18 62 o o o 18 39 o o o 19 63 o o o 19 75 o o o 19 48 o o o 19 40 o o o 20 41 o o o 20 64 o o o 20 47 o o o 20 78 o o + 21 42 o - o 21 52 o o o 21 46 o - o 21 65 o o o 22 76 o o - 22 45 o o o 22 66 o o o 22 43 o o o 23 67 o o o 23 44 o + o 23 77 o o o 23 49 o + o 24 74 o o o 24 37 o o - 24 53 o o o 24 45 o o o 25 40 - o o 25 54 - o o 25 46 - o o 25 73 o o o 26 47 o o o 26 55 o o o 26 39 o o + 26 72 o o o 27 75 o o o 27 44 + o o 27 79 + o o 27 38 + o o 28 49 o o o 28 36 o o o 28 50 o o o 28 71 o o o 28 52 o o o 28 75 o o o 29 51 - o - 29 35 - o o 29 43 - o o 29 74 o o o 29 78 o o o 29 70 o o o 30 73 o o o 30 77 o o o 30 69 o o o 30 48 o o o 30 34 o o o 30 42 o o o 31 68 o o o 31 76 o o o 31 72 o o o 31 41 + o o 31 33 + o o 31 32 + o +
8.3 8.3 14.4 90 90 90 Be 0.85 0.93 0.76 Be 0.66 0.92 0.40 Be 0.16 0.58 0.10 Be 0.34 0.08 0.60 Be 0.84 0.42 0.90 Be 0.16 0.61 0.42 Be 0.66 0.89 0.08 Be 0.84 0.39 0.58 Be 0.34 0.11 0.92 Be 0.65 0.43 0.26 Be 0.15 0.07 0.24 Be 0.35 0.57 0.74 Si 0.23 0.93 0.76 Si 0.73 0.57 0.74 Si 0.77 0.07 0.24 Si 0.27 0.43 0.26 Si 0.72 0.11 0.92 Si 0.22 0.39 0.58 Si 0.28 0.89 0.08 Si 0.78 0.61 0.42 Si 0.21 0.43 0.91 Si 0.71 0.07 0.59 Si 0.79 0.57 0.09 Si 0.29 0.93 0.41 Sb 0.50 0.24 0.09 Sb 0.00 0.74 0.59 Sb 0.50 0.76 0.91 Sb 1.00 0.26 0.41 Sb 0.55 0.25 0.42 Sb 0.05 0.25 0.08 Sb 0.45 0.75 0.58 Sb 0.95 0.75 0.92 O 0.16 0.75 0.04 O 0.04 0.90 0.79 O 0.54 0.60 0.71 O 0.96 0.10 0.21 O 0.46 0.40 0.29 O 0.53 0.17 0.95 O 0.03 0.33 0.55 O 0.47 0.83 0.05 O 0.97 0.67 0.45 O 0.02 0.50 0.89 O 0.52 1.00 0.61 O 0.98 0.50 0.11 O 0.17 0.07 0.36 O 0.67 0.43 0.14 O 0.83 0.93 0.64 O 0.33 0.57 0.86 O 0.66 0.75 0.46 O 0.48 0.00 0.39 O 0.34 0.25 0.54 O 0.84 0.25 0.96 O 0.74 0.07 0.48 O 0.66 0.06 0.14 O 0.84 0.56 0.64 O 0.34 0.94 0.86 O 0.74 0.42 0.81 O 0.24 0.08 0.69 O 0.26 0.58 0.19 O 0.76 0.92 0.31 O 0.74 0.05 0.81 O 0.24 0.45 0.69 O 0.26 0.95 0.19 O 0.76 0.55 0.31 O 0.23 0.25 0.88 O 0.73 0.25 0.62 O 0.77 0.75 0.12 O 0.27 0.75 0.38 O 0.79 0.74 0.79 O 0.29 0.76 0.71 O 0.21 0.26 0.21 O 0.71 0.24 0.29 O 0.73 0.93 0.97 O 0.23 0.57 0.53 O 0.27 0.07 0.03 O 0.77 0.43 0.47 O 0.76 0.57 0.98 O 0.26 0.93 0.52 O 0.24 0.43 0.02 O 0.16 0.44 0.36
mb-mp-gap-000045
P2_1/c O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] Be (4e) [O][Be][O].[O].[O] Be (4e) [O][Be][O].[O].[O] Be (4e) [O][Be][O].[O].[O] Sb (4e) [O][Sb]([O])[O].[O].[O].[O] Sb (4e) [O][Sb]([O])[O].[O].[O].[O] Si (4e) [O][Si]([O])([O])[O] Si (4e) [O][Si]([O])([O])[O] Si (4e) [O][Si]([O])([O])[O]
Mg12Si8
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si
data_Mg3Si2 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.82 _cell_length_b 7.3 _cell_length_c 6.87 _cell_angle_alpha 90.0 _cell_angle_beta 104.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural Mg3Si2 _chemical_formula_sum 'Mg12 Si8' _cell_volume 380.08 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.19 0.05 0.98 1.0 Mg Mg1 4 0.0 0.34 0.25 1.0 Si Si2 8 0.12 0.28 0.66 1.0
data_Mg3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.74 _cell_length_b 5.35 _cell_length_c 5.35 _cell_angle_alpha 93.88 _cell_angle_beta 79.58 _cell_angle_gamma 100.32 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Si2 _chemical_formula_sum 'Mg12 Si8' _cell_volume 380.08 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.01 0.36 0.24 1.0 Mg Mg1 1 0.99 0.64 0.76 1.0 Mg Mg2 1 0.13 0.16 0.66 1.0 Mg Mg3 1 0.87 0.84 0.34 1.0 Mg Mg4 1 0.74 0.74 0.86 1.0 Mg Mg5 1 0.26 0.26 0.14 1.0 Mg Mg6 1 0.51 0.36 0.24 1.0 Mg Mg7 1 0.49 0.64 0.76 1.0 Mg Mg8 1 0.63 0.16 0.66 1.0 Mg Mg9 1 0.37 0.84 0.34 1.0 Mg Mg10 1 0.24 0.74 0.86 1.0 Mg Mg11 1 0.76 0.26 0.14 1.0 Si Si12 1 0.17 0.66 0.4 1.0 Si Si13 1 0.83 0.34 0.6 1.0 Si Si14 1 0.08 0.9 0.16 1.0 Si Si15 1 0.92 0.1 0.84 1.0 Si Si16 1 0.67 0.66 0.4 1.0 Si Si17 1 0.33 0.34 0.6 1.0 Si Si18 1 0.58 0.9 0.16 1.0 Si Si19 1 0.42 0.1 0.84 1.0
Mg Mg 1 14.1 Mg 1 3.3 2 42 Mg 2 3.3 3 53 1 0 Mg 4 3.1 2 66 3 29 Mg 3 3.1 1 66 5 -40 Mg 6 3.5 5 22 3 -146 Mg 7 3.1 5 43 6 0 Mg 7 3.3 8 64 5 46 Mg 8 3.3 7 64 6 -46 Mg 10 3.1 3 46 8 -66 Mg 9 3.1 4 46 7 66 Si 1 2.7 11 23 10 -22 Si 2 2.7 12 23 9 22 Si 13 2.4 1 68 10 99 Si 14 2.4 2 68 9 -99 Si 7 2.7 5 23 4 -22 Si 8 2.7 6 23 3 22 Si 17 2.4 10 36 7 108 Si 18 2.4 9 36 8 -108
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si 13.74 5.35 5.35 93 79 100
Mg Mg Mg Mg Mg Mg Si Si Si Si 0 9 o + + 0 7 o o + 0 3 - o + 0 3 o o + 0 1 o + + 0 1 o o + 0 2 o + o 0 2 o o o 0 8 - o o 0 8 o o o 0 6 o o o 1 7 o o o 1 9 o o o 1 9 + o o 1 3 o o o 1 3 o - o 1 2 o o - 1 2 + o - 1 6 o o - 1 8 o - - 2 8 - o o 2 8 - - o 2 9 o o + 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o o o 2 5 o o o 2 5 o - o 2 7 o o o 3 4 o + o 3 4 o o o 3 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 3 7 + o o 3 9 + + o 3 9 + o o 3 8 o o - 4 6 o o o 4 6 o - o 4 5 + - o 4 5 o - o 4 8 o - o 4 7 o o o 4 9 + o o 5 8 - o o 5 6 o o o 5 9 o + o 5 7 o + o 5 7 o o o 6 8 o o o 7 9 o o o
13.7 5.3 5.3 93 79 100 Mg 0.01 0.36 0.24 Mg 0.99 0.64 0.76 Mg 0.13 0.16 0.66 Mg 0.87 0.84 0.34 Mg 0.74 0.74 0.86 Mg 0.26 0.26 0.14 Mg 0.51 0.36 0.24 Mg 0.49 0.64 0.76 Mg 0.63 0.16 0.66 Mg 0.37 0.84 0.34 Mg 0.24 0.74 0.86 Mg 0.76 0.26 0.14 Si 0.17 0.66 0.40 Si 0.83 0.34 0.60 Si 0.08 0.90 0.16 Si 0.92 0.10 0.84 Si 0.67 0.66 0.40 Si 0.33 0.34 0.60 Si 0.58 0.90 0.16 Si 0.42 0.10 0.84
mb-mp-gap-000065
C2/c Mg (4e) [Mg]1[Si]2[Mg][Si@]34[Mg][Si]5[Si]1[Mg][Si@@]([Mg]2)([Mg]4)[Mg][Si]([Mg]5)[Mg]3 Si (8f) [Mg][Mg][Si]12([Mg][Mg])([Mg][Mg]1)[Mg][Si]2[Mg] Mg (8f) [Mg][Si][Mg][Si]([Si]([Mg][Si][Mg])[Mg])[Mg][Si].[Mg]
Ce8Se16
Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
data_CeSe2 _symmetry_space_group_name_H-M I4_1 _cell_length_a 13.28 _cell_length_b 13.28 _cell_length_c 8.84 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 80 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce16 Se32' _cell_volume 1558.68 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x+1/2, z+1/4' 3 '-x+1/2, -y+1/2, z+1/2' 4 'y+1/2, -x, z+3/4' 5 'x+1/2, y+1/2, z+1/2' 6 '-y+1/2, x, z+3/4' 7 '-x, -y, z' 8 'y, -x+1/2, z+1/4' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 8 0.0 0.25 0.75 1.0 Ce Ce1 8 0.0 0.75 0.25 1.0 Se Se2 8 0.1 0.15 0.01 1.0 Se Se3 8 0.1 0.65 1.0 1.0 Se Se4 8 0.1 0.16 0.5 1.0 Se Se5 8 0.1 0.65 0.51 1.0
data_CeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84 _cell_length_b 10.38 _cell_length_c 10.38 _cell_angle_alpha 79.55 _cell_angle_beta 64.79 _cell_angle_gamma 64.79 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce8 Se16' _cell_volume 779.34 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.24 0.25 0.75 1.0 Ce Ce1 1 0.25 0.75 0.25 1.0 Ce Ce2 1 0.25 0.25 0.25 1.0 Ce Ce3 1 0.75 0.75 0.75 1.0 Ce Ce4 1 0.75 0.25 0.74 1.0 Ce Ce5 1 0.75 0.75 0.26 1.0 Ce Ce6 1 0.75 0.24 0.25 1.0 Ce Ce7 1 0.25 0.76 0.75 1.0 Se Se8 1 0.59 0.06 0.25 1.0 Se Se9 1 0.9 0.94 0.75 1.0 Se Se10 1 0.4 0.75 0.44 1.0 Se Se11 1 0.59 0.25 0.56 1.0 Se Se12 1 0.4 0.95 0.75 1.0 Se Se13 1 0.1 0.05 0.25 1.0 Se Se14 1 0.1 0.25 0.55 1.0 Se Se15 1 0.9 0.75 0.45 1.0 Se Se16 1 0.9 0.44 0.25 1.0 Se Se17 1 0.59 0.56 0.75 1.0 Se Se18 1 0.09 0.75 0.06 1.0 Se Se19 1 0.9 0.25 0.94 1.0 Se Se20 1 0.4 0.25 0.94 1.0 Se Se21 1 0.6 0.75 0.06 1.0 Se Se22 1 0.41 0.44 0.25 1.0 Se Se23 1 0.09 0.56 0.75 1.0
Ce Ce 1 6.6 Ce 2 5.1 1 51 Ce 1 8.1 2 66 3 150 Ce 1 4.4 4 35 2 127 Ce 2 4.4 4 35 5 -105 Ce 3 4.4 5 35 1 -179 Ce 4 4.4 6 64 2 -2 Se 7 2.8 3 39 1 90 Se 4 2.9 6 108 8 -136 Se 6 2.8 2 39 8 0 Se 5 2.8 1 39 7 0 Se 8 2.9 4 40 11 -91 Se 3 2.9 9 100 1 -106 Se 1 2.9 3 25 9 -137 Se 6 2.9 4 26 10 43 Se 7 2.9 6 25 12 -92 Se 4 2.9 8 40 5 0 Se 2 2.9 3 71 11 -178 Se 5 2.9 18 90 4 40 Se 1 2.9 5 39 12 180 Se 2 2.9 6 39 11 180 Se 3 2.9 7 39 2 1 Se 8 2.9 1 25 21 -138
Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 8.84 10.38 10.38 79 64 64
Ce Ce Se Se Se Se 0 5 + o - 0 5 o o - 0 4 + o o 0 4 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 2 - o o 1 5 o o o 1 3 o - o 1 3 - - o 1 4 o - o
8.8 10.4 10.4 79 64 64 Ce 0.24 0.25 0.75 Ce 0.25 0.75 0.25 Ce 0.25 0.25 0.25 Ce 0.75 0.75 0.75 Ce 0.75 0.25 0.74 Ce 0.75 0.75 0.26 Ce 0.75 0.24 0.25 Ce 0.25 0.76 0.75 Se 0.59 0.06 0.25 Se 0.90 0.94 0.75 Se 0.40 0.75 0.44 Se 0.59 0.25 0.56 Se 0.40 0.95 0.75 Se 0.10 0.05 0.25 Se 0.10 0.25 0.55 Se 0.90 0.75 0.45 Se 0.90 0.44 0.25 Se 0.59 0.56 0.75 Se 0.09 0.75 0.06 Se 0.90 0.25 0.94 Se 0.40 0.25 0.94 Se 0.60 0.75 0.06 Se 0.41 0.44 0.25 Se 0.09 0.56 0.75
mb-mp-gap-000070
I4_1 Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce][Se][Ce].[Ce] Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se] Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Sn4Zr4
Zr Zr Zr Zr Sn Sn Sn Sn
data_ZrSn _symmetry_space_group_name_H-M Pnma _cell_length_a 5.8 _cell_length_b 5.26 _cell_length_c 5.97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.42 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 4 0.1 0.25 0.88 1.0 Sn Sn1 4 0.11 0.25 0.38 1.0
data_ZrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.8 _cell_length_b 5.26 _cell_length_c 5.97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.42 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.1 0.25 0.88 1.0 Zr Zr1 1 0.6 0.25 0.62 1.0 Zr Zr2 1 0.4 0.75 0.38 1.0 Zr Zr3 1 0.9 0.75 0.12 1.0 Sn Sn4 1 0.11 0.25 0.38 1.0 Sn Sn5 1 0.61 0.25 0.12 1.0 Sn Sn6 1 0.39 0.75 0.88 1.0 Sn Sn7 1 0.89 0.75 0.62 1.0
Zr Zr 1 3.3 Zr 2 3.3 1 83 Zr 3 3.3 2 83 1 180 Sn 1 3.0 3 46 2 -90 Sn 2 3.0 4 46 5 49 Sn 3 3.0 1 46 2 -90 Sn 4 3.0 2 46 3 90
Zr Zr Zr Zr Sn Sn Sn Sn 5.8 5.26 5.97 90 90 90
Zr Zr Zr Zr Sn Sn Sn Sn 0 7 - - o 0 7 - o o 0 3 - - + 0 3 - o + 0 1 - o o 0 1 o o o 0 5 - o + 0 5 o o + 0 6 o - o 0 6 o o o 0 4 o o o 0 4 o o + 1 2 o - o 1 2 o o o 1 6 o - o 1 6 o o o 1 4 o o o 1 4 + o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o + o 2 6 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 7 - o o 2 7 o o o 2 5 o o o 2 5 o + o 3 5 o o o 3 5 o + o 3 7 o o - 3 7 o o o 3 6 o o - 3 6 + o - 3 4 + o o 3 4 + + o 4 7 - - o 4 7 - o o 4 5 - o o 4 5 o o o 5 6 o - - 5 6 o o - 6 7 - o o 6 7 o o o
5.8 5.3 6.0 90 90 90 Zr 0.10 0.25 0.88 Zr 0.60 0.25 0.62 Zr 0.40 0.75 0.38 Zr 0.90 0.75 0.12 Sn 0.11 0.25 0.38 Sn 0.61 0.25 0.12 Sn 0.39 0.75 0.88 Sn 0.89 0.75 0.62
mb-mp-gap-000072
Pnma Zr (4c) [Sn][Zr@@]12[Sn]3[Zr@]45[Sn][Zr@@]67[Sn]1[Zr]1893[Sn]2[Zr]1([Sn]4)([Sn@]568)[Sn]79 Sn (4c) [Zr]1234[Zr@]56[Sn@@]71[Zr@]18[Sn@@]96[Zr@]6%10[Sn@@]25[Zr]256[Sn@@]63[Zr]371[Zr@@]42[Sn@@]53[Zr]89%106
Mg6Sb6
Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb
data_MgSb _symmetry_space_group_name_H-M Cm _cell_length_a 11.46 _cell_length_b 3.27 _cell_length_c 8.31 _cell_angle_alpha 90.0 _cell_angle_beta 104.58 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 8 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg6 Sb6' _cell_volume 301.6 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'x, -y, z' 3 'x+1/2, y+1/2, z' 4 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 2 0.22 0.0 0.04 1.0 Mg Mg1 2 0.34 0.0 0.68 1.0 Mg Mg2 2 0.5 0.5 0.38 1.0 Sb Sb3 2 0.1 0.5 0.71 1.0 Sb Sb4 2 0.23 0.5 0.36 1.0 Sb Sb5 2 0.44 0.5 0.0 1.0
data_MgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46 _cell_length_b 3.27 _cell_length_c 8.31 _cell_angle_alpha 90.0 _cell_angle_beta 104.58 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg6 Sb6' _cell_volume 301.6 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.34 0.0 0.68 1.0 Mg Mg1 1 0.5 0.5 0.38 1.0 Mg Mg2 1 0.22 0.0 0.04 1.0 Mg Mg3 1 0.84 0.5 0.68 1.0 Mg Mg4 1 1.0 0.0 0.38 1.0 Mg Mg5 1 0.72 0.5 0.04 1.0 Sb Sb6 1 0.94 0.0 0.0 1.0 Sb Sb7 1 0.1 0.5 0.71 1.0 Sb Sb8 1 0.23 0.5 0.36 1.0 Sb Sb9 1 0.44 0.5 0.0 1.0 Sb Sb10 1 0.6 0.0 0.71 1.0 Sb Sb11 1 0.73 0.0 0.36 1.0
Mg Mg 1 3.8 Mg 2 4.1 1 82 Mg 2 4.0 1 99 3 -153 Mg 4 3.8 2 99 1 128 Mg 5 4.1 2 46 4 -142 Sb 5 3.0 6 49 4 -178 Sb 1 3.2 2 112 3 -76 Sb 2 3.0 1 53 3 44 Sb 2 3.0 3 49 6 23 Sb 1 3.0 2 53 4 -17 Sb 5 3.0 4 53 6 -44
Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb 11.46 3.27 8.31 90 104 90
Mg Mg Mg Sb Sb Sb 0 5 + o o 0 5 o o o 0 4 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 0 + o o 0 3 + o - 0 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 - - o 1 1 + o o 1 4 o - o 1 4 - - o 2 4 + o + 2 4 o o + 2 3 + + o 2 3 + o o 2 3 o o o 2 5 + o o 2 5 o o o 2 2 + o o 3 3 + o o 4 4 + o o 4 5 o o o 5 5 + o o
11.5 3.3 8.3 90 104 90 Mg 0.34 0.00 0.68 Mg 0.50 0.50 0.38 Mg 0.22 0.00 0.04 Mg 0.84 0.50 0.68 Mg 1.00 0.00 0.38 Mg 0.72 0.50 0.04 Sb 0.94 0.00 0.00 Sb 0.10 0.50 0.71 Sb 0.23 0.50 0.36 Sb 0.44 0.50 0.00 Sb 0.60 0.00 0.71 Sb 0.73 0.00 0.36
mb-mp-gap-000075
Cm Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg] Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg] Sb (2a) [Mg][Sb][Mg][Sb]([Mg][Sb][Mg])[Mg].[Mg] Mg (2a) [Sb][Mg][Sb].[Sb][Mg][Sb].[Sb][Mg][Sb] Mg (2a) [Sb][Mg][Sb]1[Mg][Sb]([Mg]1)[Mg][Sb].[Sb].[Sb].[Sb] Mg (2a) [Sb][Mg][Sb][Mg][Sb][Mg][Sb][Mg][Sb].[Sb].[Sb]
Ca4S44Sn20
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
data_CaSn5S11 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 9.79 _cell_length_b 17.3 _cell_length_c 12.98 _cell_angle_alpha 90.0 _cell_angle_beta 130.79 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural CaSn5S11 _chemical_formula_sum 'Ca4 Sn20 S44' _cell_volume 1665.03 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 4 0.12 0.57 0.78 1.0 Sn Sn1 4 0.03 0.17 0.17 1.0 Sn Sn2 4 0.23 0.67 0.2 1.0 Sn Sn3 4 0.28 0.17 0.56 1.0 Sn Sn4 4 0.48 0.67 0.58 1.0 Sn Sn5 4 0.49 0.01 0.26 1.0 S S6 4 0.01 0.24 0.99 1.0 S S7 4 0.03 0.09 0.35 1.0 S S8 4 0.18 0.05 0.16 1.0 S S9 4 0.23 0.75 0.86 1.0 S S10 4 0.24 0.58 0.51 1.0 S S11 4 0.24 0.24 0.87 1.0 S S12 4 0.25 0.59 0.04 1.0 S S13 4 0.28 0.08 0.72 1.0 S S14 4 0.48 0.58 0.91 1.0 S S15 4 0.48 0.59 0.4 1.0 S S16 4 0.49 0.24 0.26 1.0
data_CaSn5S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79 _cell_length_b 9.91 _cell_length_c 17.3 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 97.64 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn5S11 _chemical_formula_sum 'Ca4 Sn20 S44' _cell_volume 1665.03 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.66 0.78 0.43 1.0 Ca Ca1 1 0.16 0.28 0.07 1.0 Ca Ca2 1 0.34 0.22 0.57 1.0 Ca Ca3 1 0.84 0.72 0.93 1.0 Sn Sn4 1 0.47 0.7 0.17 1.0 Sn Sn5 1 0.97 0.2 0.33 1.0 Sn Sn6 1 0.53 0.3 0.83 1.0 Sn Sn7 1 0.03 0.8 0.67 1.0 Sn Sn8 1 0.86 0.83 0.17 1.0 Sn Sn9 1 0.36 0.33 0.33 1.0 Sn Sn10 1 0.14 0.17 0.83 1.0 Sn Sn11 1 0.64 0.67 0.67 1.0 Sn Sn12 1 0.6 0.08 0.17 1.0 Sn Sn13 1 0.1 0.58 0.33 1.0 Sn Sn14 1 0.4 0.92 0.83 1.0 Sn Sn15 1 0.9 0.42 0.67 1.0 Sn Sn16 1 0.73 0.44 0.17 1.0 Sn Sn17 1 0.23 0.94 0.33 1.0 Sn Sn18 1 0.27 0.56 0.83 1.0 Sn Sn19 1 0.77 0.06 0.67 1.0 Sn Sn20 1 0.27 0.76 0.51 1.0 Sn Sn21 1 0.77 0.26 0.99 1.0 Sn Sn22 1 0.73 0.24 0.49 1.0 Sn Sn23 1 0.23 0.74 0.01 1.0 S S24 1 0.53 0.51 0.26 1.0 S S25 1 0.03 0.01 0.24 1.0 S S26 1 0.47 0.49 0.74 1.0 S S27 1 0.97 0.99 0.76 1.0 S S28 1 0.87 0.63 0.26 1.0 S S29 1 0.37 0.13 0.24 1.0 S S30 1 0.13 0.37 0.74 1.0 S S31 1 0.63 0.87 0.76 1.0 S S32 1 0.23 0.74 0.24 1.0 S S33 1 0.73 0.24 0.26 1.0 S S34 1 0.77 0.26 0.76 1.0 S S35 1 0.27 0.76 0.74 1.0 S S36 1 0.64 0.86 0.25 1.0 S S37 1 0.14 0.36 0.25 1.0 S S38 1 0.36 0.14 0.75 1.0 S S39 1 0.86 0.64 0.75 1.0 S S40 1 0.56 0.28 0.08 1.0 S S41 1 0.06 0.78 0.42 1.0 S S42 1 0.44 0.72 0.92 1.0 S S43 1 0.94 0.22 0.58 1.0 S S44 1 0.3 0.54 0.09 1.0 S S45 1 0.8 0.04 0.41 1.0 S S46 1 0.7 0.46 0.91 1.0 S S47 1 0.2 0.96 0.59 1.0 S S48 1 0.92 0.41 0.08 1.0 S S49 1 0.42 0.91 0.42 1.0 S S50 1 0.08 0.59 0.92 1.0 S S51 1 0.58 0.09 0.58 1.0 S S52 1 0.77 0.01 0.08 1.0 S S53 1 0.27 0.51 0.42 1.0 S S54 1 0.23 0.99 0.92 1.0 S S55 1 0.73 0.49 0.58 1.0 S S56 1 0.41 0.9 0.09 1.0 S S57 1 0.91 0.4 0.41 1.0 S S58 1 0.59 0.1 0.91 1.0 S S59 1 0.09 0.6 0.59 1.0 S S60 1 0.68 0.65 0.09 1.0 S S61 1 0.18 0.15 0.41 1.0 S S62 1 0.32 0.35 0.91 1.0 S S63 1 0.82 0.85 0.59 1.0 S S64 1 0.02 0.84 0.05 1.0 S S65 1 0.52 0.34 0.45 1.0 S S66 1 0.98 0.16 0.95 1.0 S S67 1 0.48 0.66 0.55 1.0
Ca Ca 1 8.9 Ca 1 6.5 2 68 Ca 1 8.9 3 69 2 180 Sn 1 4.9 2 27 3 -173 Sn 1 7.0 3 67 5 -79 Sn 3 4.9 4 27 1 173 Sn 3 7.0 1 67 7 79 Sn 5 3.9 1 67 6 -71 Sn 3 4.3 5 20 2 18 Sn 7 3.9 3 67 8 71 Sn 1 4.3 7 20 4 -18 Sn 6 4.6 10 47 2 -23 Sn 10 3.8 5 65 2 -86 Sn 8 4.6 12 47 4 23 Sn 12 3.8 7 65 4 86 Sn 13 3.7 5 32 9 1 Sn 14 3.7 5 66 1 68 Sn 15 3.7 7 32 11 -1 Sn 16 3.7 7 66 3 -68 Sn 8 3.6 18 31 14 66 Sn 7 3.6 4 62 16 102 Sn 6 3.6 20 31 16 -66 Sn 5 3.6 2 62 14 -102 S 5 2.6 10 27 17 -34 S 2 3.9 10 60 13 92 S 7 2.6 12 27 19 34 S 4 3.9 12 60 15 -92 S 9 2.6 17 43 25 80 S 10 2.6 13 28 26 3 S 11 2.6 19 43 27 -80 S 12 2.6 15 28 28 -3 S 14 2.5 18 44 5 -24 S 13 2.5 17 44 6 24 S 16 2.5 20 44 7 24 S 15 2.5 19 44 8 -24 S 5 2.6 9 44 1 34 S 14 2.6 10 45 2 19 S 7 2.6 11 44 3 -34 S 16 2.6 12 45 4 -19 S 13 2.6 17 45 30 81 S 14 2.6 18 45 21 53 S 15 2.6 19 45 32 -81 S 16 2.6 20 45 23 -53 S 24 2.5 5 44 2 -4 S 23 2.5 6 44 34 93 S 22 2.5 7 44 4 4 S 21 2.5 8 44 36 -93 S 17 2.5 41 89 29 -140 S 21 2.5 18 43 1 23 S 19 2.5 43 89 31 140 S 23 2.5 20 43 3 -23 S 13 2.5 41 90 34 -105 S 14 2.5 10 44 21 -13 S 15 2.5 43 90 36 105 S 16 2.5 12 44 23 13 S 5 2.5 24 46 33 -90 S 6 2.5 23 46 34 90 S 7 2.5 22 46 35 90 S 8 2.5 21 46 36 -90 S 17 2.6 5 43 9 -51 S 10 2.6 3 49 30 57 S 19 2.6 7 43 11 51 S 12 2.6 1 49 32 -57 S 24 2.5 57 98 33 64 S 23 2.5 10 21 3 -48 S 22 2.5 59 98 35 -64 S 21 2.5 12 21 1 48
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 9.79 9.91 17.3 90 90 97
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 67 o o o 0 49 o o o 0 36 o o o 0 45 o + o 0 63 o o o 1 66 - o - 1 37 o o o 1 48 - o o 1 62 o o - 1 44 o o o 2 61 o o o 2 47 o - o 2 51 o o o 2 38 o o o 2 65 o o o 3 46 o o o 3 60 o o + 3 50 + o o 3 39 o o o 3 64 + o + 4 44 o o o 4 56 o o o 4 32 o o o 4 60 o o o 4 24 o o o 4 36 o o o 5 45 o o o 5 33 o o o 5 57 o o o 5 25 + o o 5 61 + o o 5 37 + o o 6 38 o o o 6 26 o o o 6 62 o o o 6 34 o o o 6 58 o o o 6 46 o o o 7 39 - o o 7 63 - o o 7 27 - o o 7 59 o o o 7 35 o o o 7 47 o o o 8 60 o o o 8 52 o + o 8 36 o o o 8 28 o o o 8 64 + o o 8 25 + + o 9 61 o o o 9 37 o o o 9 53 o o o 9 29 o o o 9 24 o o o 9 65 o o o 10 27 - - o 10 66 - o o 10 30 o o o 10 38 o o o 10 54 o - o 10 62 o o o 11 67 o o o 11 26 o o o 11 31 o o o 11 55 o o o 11 39 o o o 11 63 o o o 12 56 o - o 12 40 o o o 12 29 o o o 12 52 o o o 12 36 o - o 12 33 o o o 13 57 - o o 13 28 - o o 13 41 o o o 13 37 o o o 13 53 o o o 13 32 o o o 14 35 o o o 14 38 o + o 14 54 o o o 14 31 o o o 14 42 o o o 14 58 o + o 15 34 o o o 15 55 o o o 15 39 o o o 15 43 o o o 15 30 + o o 15 59 + o o 16 40 o o o 16 60 o o o 16 24 o o o 16 48 o o o 16 33 o o o 16 28 o o o 17 41 o o o 17 25 o + o 17 61 o + o 17 32 o o o 17 49 o o o 17 29 o + o 18 30 o o o 18 35 o o o 18 50 o o o 18 26 o o o 18 62 o o o 18 42 o o o 19 31 o - o 19 51 o o o 19 34 o o o 19 63 o - o 19 27 o - o 19 43 o o o 20 59 o o o 20 41 o o o 20 47 o o o 20 53 o o o 20 67 o o o 20 49 o o o 21 58 o o o 21 46 o o o 21 40 o o + 21 66 o o o 21 52 o o + 21 48 o o + 22 51 o o o 22 65 o o o 22 55 o o o 22 45 o o o 22 43 o o o 22 57 o o o 23 50 o o - 23 54 o o - 23 64 o o o 23 42 o o - 23 44 o o o 23 56 o o o
9.8 9.9 17.3 90 90 97 Ca 0.66 0.78 0.43 Ca 0.16 0.28 0.07 Ca 0.34 0.22 0.57 Ca 0.84 0.72 0.93 Sn 0.47 0.70 0.17 Sn 0.97 0.20 0.33 Sn 0.53 0.30 0.83 Sn 0.03 0.80 0.67 Sn 0.86 0.83 0.17 Sn 0.36 0.33 0.33 Sn 0.14 0.17 0.83 Sn 0.64 0.67 0.67 Sn 0.60 0.08 0.17 Sn 0.10 0.58 0.33 Sn 0.40 0.92 0.83 Sn 0.90 0.42 0.67 Sn 0.73 0.44 0.17 Sn 0.23 0.94 0.33 Sn 0.27 0.56 0.83 Sn 0.77 0.06 0.67 Sn 0.27 0.76 0.51 Sn 0.77 0.26 0.99 Sn 0.73 0.24 0.49 Sn 0.23 0.74 0.01 S 0.53 0.51 0.26 S 0.03 0.01 0.24 S 0.47 0.49 0.74 S 0.97 0.99 0.76 S 0.87 0.63 0.26 S 0.37 0.13 0.24 S 0.13 0.37 0.74 S 0.63 0.87 0.76 S 0.23 0.74 0.24 S 0.73 0.24 0.26 S 0.77 0.26 0.76 S 0.27 0.76 0.74 S 0.64 0.86 0.25 S 0.14 0.36 0.25 S 0.36 0.14 0.75 S 0.86 0.64 0.75 S 0.56 0.28 0.08 S 0.06 0.78 0.42 S 0.44 0.72 0.92 S 0.94 0.22 0.58 S 0.30 0.54 0.09 S 0.80 0.04 0.41 S 0.70 0.46 0.91 S 0.20 0.96 0.59 S 0.92 0.41 0.08 S 0.42 0.91 0.42 S 0.08 0.59 0.92 S 0.58 0.09 0.58 S 0.77 0.01 0.08 S 0.27 0.51 0.42 S 0.23 0.99 0.92 S 0.73 0.49 0.58 S 0.41 0.90 0.09 S 0.91 0.40 0.41 S 0.59 0.10 0.91 S 0.09 0.60 0.59 S 0.68 0.65 0.09 S 0.18 0.15 0.41 S 0.32 0.35 0.91 S 0.82 0.85 0.59 S 0.02 0.84 0.05 S 0.52 0.34 0.45 S 0.98 0.16 0.95 S 0.48 0.66 0.55
mb-mp-gap-000084
P2_1/c S (4e) [Ca][S]([Sn])[Sn] S (4e) [S][Ca]S([Sn][S])([Sn])[Sn] Ca (4e) [S][Ca][S].[S].[S].[S].[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] S (4e) [S][Sn]S[Sn].[S][Sn] S (4e) [S][Sn][S@@]([Sn])[Ca].[S] S (4e) [S][Sn][S@]([Sn])[Ca] S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S] S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S] S (4e) [S][Sn][S]([Sn][S])[Sn] S (4e) [S][Sn][S]([Sn][S])[Sn] S (4e) [S][Sn][S]([Sn][S])[Sn].[S][Ca][S] S (4e) [Sn][S]([Sn]([S])[S])[Sn]
B6Co3Sm4
Sm Sm Sm Sm Co Co Co B B B B B B
data_Sm4(CoB2)3 _symmetry_space_group_name_H-M R-3m _cell_length_a 5.35 _cell_length_b 5.35 _cell_length_c 22.64 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 166 _chemical_formula_structural Sm4(CoB2)3 _chemical_formula_sum 'Sm12 Co9 B18' _cell_volume 560.6 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z' 8 '-y, -x, z' 9 'x-y, -y, -z' 10 '-x+y, y, z' 11 '-x, -x+y, -z' 12 'x, x-y, z' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+1/3' 20 '-y+2/3, -x+1/3, z+1/3' 21 'x-y+2/3, -y+1/3, -z+1/3' 22 '-x+y+2/3, y+1/3, z+1/3' 23 '-x+2/3, -x+y+1/3, -z+1/3' 24 'x+2/3, x-y+1/3, z+1/3' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+2/3' 32 '-y+1/3, -x+2/3, z+2/3' 33 'x-y+1/3, -y+2/3, -z+2/3' 34 '-x+y+1/3, y+2/3, z+2/3' 35 '-x+1/3, -x+y+2/3, -z+2/3' 36 'x+1/3, x-y+2/3, z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 6 0.0 0.0 0.26 1.0 Sm Sm1 6 0.0 0.0 0.41 1.0 Co Co2 6 0.0 0.0 0.11 1.0 Co Co3 3 0.0 0.0 0.0 1.0 B B4 18 0.0 0.33 0.5 1.0
data_Sm4(CoB2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35 _cell_length_b 5.35 _cell_length_c 8.15 _cell_angle_alpha 70.86 _cell_angle_beta 70.86 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm4(CoB2)3 _chemical_formula_sum 'Sm4 Co3 B6' _cell_volume 186.87 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.26 0.26 0.23 1.0 Sm Sm1 1 0.74 0.74 0.77 1.0 Sm Sm2 1 0.41 0.41 0.77 1.0 Sm Sm3 1 0.59 0.59 0.23 1.0 Co Co4 1 0.0 0.0 0.0 1.0 Co Co5 1 0.11 0.11 0.66 1.0 Co Co6 1 0.89 0.89 0.34 1.0 B B7 1 0.17 0.83 0.5 1.0 B B8 1 0.83 0.5 0.5 1.0 B B9 1 0.5 0.17 0.5 1.0 B B10 1 0.17 0.5 0.5 1.0 B B11 1 0.5 0.83 0.5 1.0 B B12 1 0.83 0.17 0.5 1.0
Sm Sm 1 7.4 Sm 2 3.1 1 33 Sm 1 3.1 3 52 2 0 Co 1 3.5 4 151 3 180 Co 1 3.2 3 37 4 180 Co 2 3.2 4 37 3 -180 B 4 2.7 3 41 6 90 B 7 2.1 4 56 3 30 B 6 2.1 3 56 4 30 B 10 1.8 8 30 6 33 B 9 1.8 8 30 7 33 B 10 1.8 9 30 3 -114
Sm Sm Sm Sm Co Co Co B B B B B B 5.35 5.35 8.15 70 70 60
Sm Sm Sm Sm Co Co Co B B B B B B 0 6 - - o 0 6 - o o 0 6 o - o 0 5 o o o 0 7 o - o 0 12 - o o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 9 o o o 0 11 o - o 0 10 o o o 1 8 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 9 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 11 o o o 1 10 + o o 1 7 + o o 1 12 o + o 1 6 o o o 2 9 o o o 2 5 o o o 2 5 + o o 2 5 o + o 2 10 o o o 2 7 o o o 2 12 o o o 2 11 o o o 2 8 o o o 3 10 o o o 3 9 o o o 3 6 o - o 3 6 - o o 3 6 o o o 3 7 o o o 3 12 o o o 3 8 o o o 3 11 o o o 4 6 - - o 4 5 o o - 5 7 o - o 5 12 - o o 5 8 - o o 5 11 o - o 5 10 o o o 5 9 o o o 6 11 o o o 6 8 o o o 6 9 o + o 6 10 + o o 6 7 + o o 6 12 o + o 7 10 o o o 7 12 - + o 7 11 o o o 8 12 o o o 8 11 o o o 8 10 + o o 9 11 o - o 9 10 o o o 9 12 o o o
5.3 5.3 8.2 70 70 59 Sm 0.26 0.26 0.23 Sm 0.74 0.74 0.77 Sm 0.41 0.41 0.77 Sm 0.59 0.59 0.23 Co 0.00 0.00 0.00 Co 0.11 0.11 0.66 Co 0.89 0.89 0.34 B 0.17 0.83 0.50 B 0.83 0.50 0.50 B 0.50 0.17 0.50 B 0.17 0.50 0.50 B 0.50 0.83 0.50 B 0.83 0.17 0.50
mb-mp-gap-000086
R-3m Co (1a) [Co]1[Co]2345[Sm@]67[Sm@@]84[Sm@@]49[Co]%10%11%121[Sm@@]1%13[Sm@@]3([Sm@]32[Sm@]56[Sm]([Sm@]%1013)[Sm@]74%11)[Sm]8[Sm@]9%12%13 Co (2c) B12B3[Co]4562B1B5B6B34.[Co] Sm (2c) [Sm][B@]12B3[Co]4B3[B@]3([B@]5([B@@]2([Co]1[Co][Sm]([Co]4)[Co][Co]35)[Sm])[Sm])[Sm] Sm (2c) [Sm][B@]12B3[Co]4[B@]53[Sm][B@]32[Co]1[Co][Sm]([Co]4)[Co][Co]1[B@]3([B@]51[Sm])[Sm] B (6g) [B]1[Co]B2[B@@]31[B][Co]23
Fe2O10S2
Fe Fe S S O O O O O O O O O O
data_FeSO5 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.38 _cell_length_b 7.36 _cell_length_c 7.11 _cell_angle_alpha 90.0 _cell_angle_beta 118.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural FeSO5 _chemical_formula_sum 'Fe4 S4 O20' _cell_volume 339.95 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 4 0.0 0.0 0.0 1.0 S S1 4 0.0 0.38 0.75 1.0 O O2 8 0.0 0.26 0.58 1.0 O O3 8 0.18 0.5 0.84 1.0 O O4 4 0.0 0.07 0.25 1.0
data_FeSO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21 _cell_length_b 5.21 _cell_length_c 7.27 _cell_angle_alpha 109.06 _cell_angle_beta 112.92 _cell_angle_gamma 90.09 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSO5 _chemical_formula_sum 'Fe2 S2 O10' _cell_volume 169.98 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.5 0.0 0.5 1.0 Fe Fe1 1 0.0 0.0 0.0 1.0 S S2 1 0.87 0.62 0.25 1.0 S S3 1 0.13 0.38 0.75 1.0 O O4 1 0.66 0.68 0.34 1.0 O O5 1 0.84 0.32 0.16 1.0 O O6 1 0.34 0.32 0.66 1.0 O O7 1 0.16 0.68 0.84 1.0 O O8 1 0.84 0.26 0.58 1.0 O O9 1 0.18 0.26 0.92 1.0 O O10 1 0.16 0.74 0.42 1.0 O O11 1 0.82 0.74 0.08 1.0 O O12 1 0.32 0.07 0.25 1.0 O O13 1 0.68 0.93 0.75 1.0
Fe Fe 1 3.6 S 2 4.9 1 69 S 1 3.4 2 91 3 105 O 3 1.5 1 55 2 75 O 3 1.5 5 106 2 -26 O 4 1.5 1 22 2 -90 O 4 1.5 7 106 1 180 O 1 2.0 7 90 5 42 O 4 1.5 8 110 7 119 O 5 2.9 7 48 8 -38 O 3 1.5 6 110 5 -119 O 2 1.9 1 17 9 0 O 11 2.7 5 60 7 67
Fe Fe S S O O O O O O O O O O 5.21 5.21 7.27 109 112 90
Fe Fe S S O O O O O O O O O O 0 10 o - o 0 12 o o o 0 6 o o o 0 4 o - o 0 13 o - o 0 8 o o o 1 13 - - - 1 11 - - o 1 5 - o o 1 7 o - - 1 9 o o - 1 12 o o o 2 11 o o o 2 4 o o o 2 5 o o o 2 10 + o o 3 8 - o o 3 7 o o o 3 6 o o o 3 9 o o o
5.2 5.2 7.3 109 112 90 Fe 0.50 0.00 0.50 Fe 0.00 0.00 0.00 S 0.87 0.62 0.25 S 0.13 0.38 0.75 O 0.66 0.68 0.34 O 0.84 0.32 0.16 O 0.34 0.32 0.66 O 0.16 0.68 0.84 O 0.84 0.26 0.58 O 0.18 0.26 0.92 O 0.16 0.74 0.42 O 0.82 0.74 0.08 O 0.32 0.07 0.25 O 0.68 0.93 0.75
mb-mp-gap-000088
C2/c Fe (2a) [O][Fe]([O])([O])([O])([O])[O] O (2e) [Fe]O[Fe] S (2e) [O]S(=O)(=O)[O] O (4f) O=S O (4f) [S]O[Fe]
CoLi5Mn2O8
Li Li Li Li Li Mn Mn Co O O O O O O O O
data_Li5Mn2CoO8 _symmetry_space_group_name_H-M P2/m _cell_length_a 5.23 _cell_length_b 2.89 _cell_length_c 9.69 _cell_angle_alpha 90.0 _cell_angle_beta 99.18 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 10 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_volume 144.66 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 2 0.24 0.0 0.74 1.0 Li Li1 2 0.26 0.5 0.26 1.0 Li Li2 1 0.5 0.0 0.5 1.0 Mn Mn3 1 0.0 0.0 0.0 1.0 Mn Mn4 1 0.5 0.5 0.0 1.0 Co Co5 1 0.0 0.5 0.5 1.0 O O6 2 0.1 0.5 0.88 1.0 O O7 2 0.11 0.0 0.39 1.0 O O8 2 0.32 0.5 0.61 1.0 O O9 2 0.4 0.0 0.12 1.0
data_Li5Mn2CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89 _cell_length_b 5.23 _cell_length_c 9.69 _cell_angle_alpha 99.18 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_volume 144.66 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.5 0.26 0.26 1.0 Li Li1 1 0.5 0.74 0.74 1.0 Li Li2 1 0.0 0.76 0.26 1.0 Li Li3 1 0.0 0.24 0.74 1.0 Li Li4 1 0.0 0.5 0.5 1.0 Mn Mn5 1 0.0 0.0 0.0 1.0 Mn Mn6 1 0.5 0.5 0.0 1.0 Co Co7 1 0.5 0.0 0.5 1.0 O O8 1 0.5 0.9 0.12 1.0 O O9 1 0.5 0.32 0.61 1.0 O O10 1 0.0 0.4 0.12 1.0 O O11 1 0.0 0.89 0.61 1.0 O O12 1 0.5 0.68 0.39 1.0 O O13 1 0.5 0.1 0.88 1.0 O O14 1 0.0 0.11 0.39 1.0 O O15 1 0.0 0.6 0.88 1.0
Li Li 1 4.9 Li 1 3.0 2 71 Li 2 3.0 1 71 3 118 Li 2 2.8 1 31 3 59 Mn 1 3.0 3 93 5 125 Mn 6 3.0 1 60 3 54 Co 4 2.8 1 32 5 -180 O 7 2.2 3 47 1 -131 O 8 1.8 4 45 5 54 O 7 2.0 3 44 1 58 O 2 2.1 5 48 10 177 O 3 2.0 5 47 1 -66 O 4 2.2 10 93 8 89 O 8 1.9 1 48 5 57 O 4 2.1 2 47 14 82
Li Li Li Li Li Mn Mn Co O O O O O O O O 2.89 5.23 9.69 99 90 90
Li Li Li Li Li Mn Mn Co O O O O O O O O 0 14 o o o 0 14 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 12 o o o 1 15 o o o 1 15 + o o 1 11 o o o 1 11 + o o 1 9 o o o 1 13 o + o 2 12 - o o 2 12 o o o 2 8 - o o 2 8 o o o 2 10 o o o 2 14 o + o 3 13 - o o 3 13 o o o 3 9 - o o 3 9 o o o 3 11 o - o 3 15 o o o 4 9 - o o 4 9 o o o 4 12 - o o 4 12 o o o 4 14 o o o 4 11 o o o 5 8 - - o 5 8 o - o 5 13 - o - 5 13 o o - 5 15 o - - 5 10 o o o 6 10 o o o 6 10 + o o 6 15 o o - 6 15 + o - 6 13 o o - 6 8 o o o 7 11 o - o 7 11 + - o 7 14 o o o 7 14 + o o 7 12 o - o 7 9 o o o
2.9 5.2 9.7 99 90 90 Li 0.50 0.26 0.26 Li 0.50 0.74 0.74 Li 0.00 0.76 0.26 Li 0.00 0.24 0.74 Li 0.00 0.50 0.50 Mn 0.00 0.00 0.00 Mn 0.50 0.50 0.00 Co 0.50 0.00 0.50 O 0.50 0.90 0.12 O 0.50 0.32 0.61 O 0.00 0.40 0.12 O 0.00 0.89 0.61 O 0.50 0.68 0.39 O 0.50 0.10 0.88 O 0.00 0.11 0.39 O 0.00 0.60 0.88
mb-mp-gap-000103
P2/m Mn (1a) [O][Mn]([O])([O])([O])([O])[O] Mn (1e) [O][Mn]([O])([O])([O])([O])[O] Co (1f) [O][Co]([O])([O])([O])([O])[O] Li (1g) [Li][O].[O].[O].[O].[O].[O] O (2m) [Li][Co]O[Co].[Li][Li].[Li] Li (2m) [Li][O].[O].[O].[O].[O].[O] O (2m) [Mn][Mn]O[Mn].[Li][Li].[Li] O (2n) [Li][Co]O[Li].[Li][Li].[Li] Li (2n) [Li][O].[O].[O].[O].[O].[O] O (2n) [Mn][Mn]O[Mn].[Li][Li].[Li]
Cu3PbScSe4
Sc Cu Cu Cu Pb Se Se Se Se
data_ScCu3PbSe4 _symmetry_space_group_name_H-M P-43m _cell_length_a 6.14 _cell_length_b 6.14 _cell_length_c 6.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 215 _chemical_formula_structural ScCu3PbSe4 _chemical_formula_sum 'Sc1 Cu3 Pb1 Se4' _cell_volume 231.53 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.0 0.0 0.0 1.0 Cu Cu1 3 0.0 0.0 0.5 1.0 Pb Pb2 1 0.5 0.5 0.5 1.0 Se Se3 4 0.23 0.23 0.23 1.0
data_ScCu3PbSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14 _cell_length_b 6.14 _cell_length_c 6.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu3PbSe4 _chemical_formula_sum 'Sc1 Cu3 Pb1 Se4' _cell_volume 231.53 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.0 0.0 0.0 1.0 Cu Cu1 1 0.0 0.5 0.0 1.0 Cu Cu2 1 0.0 0.0 0.5 1.0 Cu Cu3 1 0.5 0.0 0.0 1.0 Pb Pb4 1 0.5 0.5 0.5 1.0 Se Se5 1 0.23 0.23 0.23 1.0 Se Se6 1 0.77 0.77 0.23 1.0 Se Se7 1 0.23 0.77 0.77 1.0 Se Se8 1 0.77 0.23 0.77 1.0
Sc Cu 1 3.1 Cu 1 3.1 2 90 Cu 1 3.1 2 90 3 -90 Pb 2 4.3 3 60 4 -71 Se 1 2.5 2 55 3 -45 Se 5 2.8 6 109 2 -60 Se 5 2.8 6 109 7 120 Se 5 2.8 6 109 7 -120
Sc Cu Cu Cu Pb Se Se Se Se 6.14 6.14 6.14 90 90 90
Sc Cu Cu Cu Pb Se Se Se Se 0 6 - - o 0 8 - o - 0 7 o - - 0 5 o o o 0 1 o o o 0 1 o - o 0 2 o o o 0 2 o o - 0 3 o o o 0 3 - o o 1 8 - o - 1 6 - o o 1 5 o o o 1 7 o o - 2 6 - - o 2 8 - o o 2 7 o - o 2 5 o o o 3 7 o - - 3 5 o o o 3 6 o - o 3 8 o o - 4 5 o o o 4 7 o o o 4 8 o o o 4 6 o o o
6.1 6.1 6.1 90 90 90 Sc 0.00 0.00 0.00 Cu 0.00 0.50 0.00 Cu 0.00 0.00 0.50 Cu 0.50 0.00 0.00 Pb 0.50 0.50 0.50 Se 0.23 0.23 0.23 Se 0.77 0.77 0.23 Se 0.23 0.77 0.77 Se 0.77 0.23 0.77
mb-mp-gap-000105
P-43m Sc (1a) [Cu][Se][Sc]12([Cu])([Se][Cu][Se]1)[Cu][Se]2.[Cu].[Cu] Pb (1b) [Se][Pb]([Se])([Se])[Se] Cu (3d) [Se]1[Sc]2[Cu]341([Se]2)[Se][Sc]4[Se]3 Se (4e) [Cu][Sc]1([Cu])[Se][Cu]1.[Pb]
Mo4Na4O20Zn4
Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O
data_NaZnMoO5 _symmetry_space_group_name_H-M Pna2_1 _cell_length_a 7.98 _cell_length_b 9.37 _cell_length_c 6.2 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 33 _chemical_formula_structural NaZnMoO5 _chemical_formula_sum 'Na4 Zn4 Mo4 O20' _cell_volume 463.56 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 '-x+1/2, y+1/2, z+1/2' 4 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 4 0.14 0.82 0.16 1.0 Zn Zn1 4 0.01 0.5 0.4 1.0 Mo Mo2 4 0.12 0.17 0.15 1.0 O O3 4 0.05 0.95 0.66 1.0 O O4 4 0.11 0.28 0.91 1.0 O O5 4 0.11 0.29 0.39 1.0 O O6 4 0.12 0.57 0.15 1.0 O O7 4 0.19 0.56 0.65 1.0
data_NaZnMoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.2 _cell_length_b 7.98 _cell_length_c 9.37 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnMoO5 _chemical_formula_sum 'Na4 Zn4 Mo4 O20' _cell_volume 463.56 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66 0.86 0.18 1.0 Na Na1 1 0.16 0.14 0.82 1.0 Na Na2 1 0.16 0.64 0.68 1.0 Na Na3 1 0.66 0.36 0.32 1.0 Zn Zn4 1 0.4 0.01 0.5 1.0 Zn Zn5 1 0.9 0.99 0.5 1.0 Zn Zn6 1 0.9 0.49 1.0 1.0 Zn Zn7 1 0.4 0.51 0.0 1.0 Mo Mo8 1 0.15 0.62 0.33 1.0 Mo Mo9 1 0.65 0.38 0.67 1.0 Mo Mo10 1 0.65 0.88 0.83 1.0 Mo Mo11 1 0.15 0.12 0.17 1.0 O O12 1 0.91 0.61 0.22 1.0 O O13 1 0.41 0.39 0.78 1.0 O O14 1 0.41 0.89 0.72 1.0 O O15 1 0.91 0.11 0.28 1.0 O O16 1 0.39 0.61 0.21 1.0 O O17 1 0.89 0.39 0.79 1.0 O O18 1 0.89 0.89 0.71 1.0 O O19 1 0.39 0.11 0.29 1.0 O O20 1 0.16 0.95 0.05 1.0 O O21 1 0.66 0.05 0.95 1.0 O O22 1 0.66 0.55 0.55 1.0 O O23 1 0.16 0.45 0.45 1.0 O O24 1 0.65 0.38 0.07 1.0 O O25 1 0.15 0.62 0.93 1.0 O O26 1 0.15 0.12 0.57 1.0 O O27 1 0.65 0.88 0.43 1.0 O O28 1 0.15 0.81 0.44 1.0 O O29 1 0.65 0.19 0.56 1.0 O O30 1 0.65 0.69 0.94 1.0 O O31 1 0.15 0.31 0.06 1.0
Na Na 1 8.8 Na 2 4.2 1 35 Na 1 4.2 3 59 2 0 Zn 2 3.5 4 35 3 159 Zn 1 3.5 4 92 3 64 Zn 3 5.6 2 69 6 -38 Zn 4 3.5 1 55 5 85 Mo 3 3.4 8 15 4 -168 Mo 4 3.4 7 15 5 33 Mo 6 3.5 7 35 3 52 Mo 5 3.5 8 35 4 -173 O 1 2.6 4 38 8 -113 O 10 1.8 2 35 3 37 O 11 1.8 3 35 6 61 O 4 2.6 5 74 13 62 O 9 1.8 8 30 1 -27 O 10 1.8 7 30 14 -160 O 11 1.8 6 30 15 160 O 12 1.8 5 30 4 27 O 1 3.4 17 68 9 -65 O 2 3.4 18 44 14 -154 O 10 1.8 4 53 14 -88 O 9 1.8 3 53 17 88 O 8 1.9 4 37 17 153 O 3 2.3 14 68 15 -83 O 5 1.9 2 38 24 -44 O 6 1.9 1 38 23 -44 O 9 1.8 3 53 24 -180 O 10 1.8 5 25 4 -64 O 11 1.8 7 25 15 52 O 12 1.8 8 25 20 166
Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 6.2 7.98 9.37 90 90 90
Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 0 30 o o - 0 16 o o o 0 19 o + o 0 27 o o o 0 12 o o o 0 21 o + - 0 15 o + o 1 26 o o o 1 18 - - o 1 17 - o o 1 31 o o + 1 14 o - o 1 20 o - + 1 13 o o o 2 25 o o o 2 17 - o o 2 28 o o o 2 18 - o o 2 23 o o o 2 13 o o o 2 14 o o o 3 19 o o o 3 29 o o o 3 24 o o o 3 16 o o o 3 15 o o o 3 12 o o o 3 22 o o o 4 28 o - o 4 19 o o o 4 26 o o o 4 27 o - o 4 14 o - o 4 29 o o o 5 27 o o o 5 18 o o o 5 29 o + o 5 28 + o o 5 15 o + o 5 26 + + o 6 17 o o o 6 24 o o + 6 30 o o o 6 31 + o + 6 25 + o o 6 12 o o + 7 31 o o o 7 25 o o - 7 16 o o o 7 13 o o - 7 24 o o o 7 30 o o - 8 12 - o o 8 28 o o o 8 16 o o o 8 23 o o o 9 29 o o o 9 13 o o o 9 22 o o o 9 17 o o o 10 30 o o o 10 14 o o o 10 18 o o o 10 21 o + o 11 15 - o o 11 31 o o o 11 20 o - o 11 19 o o o
6.2 8.0 9.4 90 90 90 Na 0.66 0.86 0.18 Na 0.16 0.14 0.82 Na 0.16 0.64 0.68 Na 0.66 0.36 0.32 Zn 0.40 0.01 0.50 Zn 0.90 0.99 0.50 Zn 0.90 0.49 1.00 Zn 0.40 0.51 0.00 Mo 0.15 0.62 0.33 Mo 0.65 0.38 0.67 Mo 0.65 0.88 0.83 Mo 0.15 0.12 0.17 O 0.91 0.61 0.22 O 0.41 0.39 0.78 O 0.41 0.89 0.72 O 0.91 0.11 0.28 O 0.39 0.61 0.21 O 0.89 0.39 0.79 O 0.89 0.89 0.71 O 0.39 0.11 0.29 O 0.16 0.95 0.05 O 0.66 0.05 0.95 O 0.66 0.55 0.55 O 0.16 0.45 0.45 O 0.65 0.38 0.07 O 0.15 0.62 0.93 O 0.15 0.12 0.57 O 0.65 0.88 0.43 O 0.15 0.81 0.44 O 0.65 0.19 0.56 O 0.65 0.69 0.94 O 0.15 0.31 0.06
mb-mp-gap-000107
Pna2_1 O (4a) O=[Mo] Mo (4a) [O][Mo]([O])([O])[O] Na (4a) [O][Na].[O].[O].[O].[O].[O].[O] Zn (4a) [O][Zn]([O])([O])([O])([O])[O] O (4a) [Zn]O[Mo] O (4a) [Zn]O[Mo] O (4a) [Zn]O[Mo].[Zn] O (4a) [Zn]O[Zn].[Na]
Mn6Si6V4
Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si
data_Mn3V2Si3 _symmetry_space_group_name_H-M P6_3/mcm _cell_length_a 7.07 _cell_length_b 7.07 _cell_length_c 4.8 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 193 _chemical_formula_structural Mn3V2Si3 _chemical_formula_sum 'Mn6 V4 Si6' _cell_volume 207.46 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z' 14 'y, x, z' 15 '-x, -x+y, -z+1/2' 16 'x, x-y, z+1/2' 17 '-x+y, y, -z' 18 'x-y, -y, z' 19 'y, x, -z+1/2' 20 '-y, -x, z+1/2' 21 'x, x-y, -z' 22 '-x, -x+y, z' 23 'x-y, -y, -z+1/2' 24 '-x+y, y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 6 0.0 0.26 0.25 1.0 V V1 4 0.33 0.67 0.0 1.0 Si Si2 6 0.0 0.38 0.75 1.0
data_Mn3V2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07 _cell_length_b 7.07 _cell_length_c 4.8 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.11 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3V2Si3 _chemical_formula_sum 'Mn6 V4 Si6' _cell_volume 207.22 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.74 0.74 0.25 1.0 Mn Mn1 1 0.26 1.0 0.25 1.0 Mn Mn2 1 1.0 0.26 0.25 1.0 Mn Mn3 1 0.26 0.26 0.75 1.0 Mn Mn4 1 0.74 0.0 0.75 1.0 Mn Mn5 1 0.0 0.74 0.75 1.0 V V6 1 0.67 0.33 0.5 1.0 V V7 1 0.33 0.67 0.5 1.0 V V8 1 0.33 0.67 1.0 1.0 V V9 1 0.67 0.33 1.0 1.0 Si Si10 1 0.38 0.38 0.25 1.0 Si Si11 1 0.62 0.0 0.25 1.0 Si Si12 1 0.0 0.62 0.25 1.0 Si Si13 1 0.62 0.62 0.75 1.0 Si Si14 1 0.38 1.0 0.75 1.0 Si Si15 1 1.0 0.38 0.75 1.0
Mn Mn 1 4.6 Mn 1 4.6 2 161 Mn 1 4.1 3 82 2 36 Mn 3 3.0 4 53 1 158 Mn 2 3.0 4 53 1 -158 V 5 2.9 3 59 1 8 V 6 2.9 2 59 1 -8 V 8 2.4 6 66 4 -55 V 7 2.4 5 66 4 55 Si 7 2.5 8 36 1 -90 Si 3 2.4 7 56 5 66 Si 2 2.4 8 56 6 -66 Si 9 2.5 10 36 8 -35 Si 6 2.4 8 56 9 72 Si 5 2.4 7 56 10 -72
Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 7.07 7.07 4.8 90 90 120
Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 0 10 o o o 0 13 o o - 0 13 o o o 0 8 o o - 0 7 o o o 0 11 o + o 0 4 o + - 0 4 o + o 0 12 + o o 0 5 + o - 0 5 + o o 0 9 o o - 0 6 o o o 1 5 o o - 1 5 o o o 1 12 o o o 1 3 o + - 1 3 o + o 1 10 o + o 1 8 o o - 1 7 o o o 1 9 o + - 1 14 o o - 1 14 o o o 1 11 o + o 1 6 o + o 2 4 o o - 2 4 o o o 2 11 o o o 2 15 o o - 2 15 o o o 2 9 o o - 2 12 + o o 2 6 o o o 2 3 + o - 2 3 + o o 2 8 + o - 2 10 + o o 2 7 + o o 3 7 o o o 3 15 - o o 3 8 o o o 3 14 o - o 3 13 o o o 3 10 o o o 3 10 o o + 3 6 o o o 3 9 o o o 4 11 o o o 4 11 o o + 4 7 o - o 4 14 o - o 4 8 o - o 4 6 o o o 4 9 o o o 4 13 o - o 4 15 o o o 5 6 - o o 5 13 - o o 5 9 - o o 5 12 o o o 5 12 o o + 5 7 o o o 5 8 o o o 5 15 - o o 5 14 o o o 6 9 o o - 6 9 o o o 6 14 o - o 6 10 o o o 6 13 o o o 6 11 o o o 6 12 + o o 6 15 o o o 7 12 o o o 7 8 o o - 7 8 o o o 7 15 - o o 7 14 o o o 7 10 o o o 7 13 o o o 7 11 o + o 8 15 - o o 8 12 o o + 8 14 o o o 8 13 o o o 8 10 o o + 8 11 o + + 9 14 o - o 9 13 o o o 9 10 o o + 9 11 o o + 9 15 o o o 9 12 + o + 10 13 o o - 10 13 o o o 11 14 o - - 11 14 o - o 12 15 - o - 12 15 - o o
7.1 7.1 4.8 90 90 120 Mn 0.74 0.74 0.25 Mn 0.26 1.00 0.25 Mn 1.00 0.26 0.25 Mn 0.26 0.26 0.75 Mn 0.74 0.00 0.75 Mn 0.00 0.74 0.75 V 0.67 0.33 0.50 V 0.33 0.67 0.50 V 0.33 0.67 1.00 V 0.67 0.33 1.00 Si 0.38 0.38 0.25 Si 0.62 0.00 0.25 Si 0.00 0.62 0.25 Si 0.62 0.62 0.75 Si 0.38 1.00 0.75 Si 1.00 0.38 0.75
mb-mp-gap-000108
Cmcm Si (2c) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163 Mn (2c) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@@]87[Mn@@]%15([Mn]356%13)[Mn]%16921 V (4e) [Mn@]123[Si@@]45[Mn]673[Si]382[V]29%10%11[Si@]%121[Mn@]14[Mn]42%12[Si]2%121[V]1%1356[V]5392[Si]271[Mn]18%10[Mn]%12%132[Si]%11451 Si (4g) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163 Mn (4g) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@]87[Mn@]%15([Mn]356%13)[Mn]%16921
Cl4Hg4N4
Hg Hg Hg Hg N N N N Cl Cl Cl Cl
data_HgNCl _symmetry_space_group_name_H-M Pmmn _cell_length_a 7.95 _cell_length_b 13.03 _cell_length_c 4.01 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 59 _chemical_formula_structural HgNCl _chemical_formula_sum 'Hg4 N4 Cl4' _cell_volume 415.75 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 'x+1/2, -y+1/2, -z' 4 '-x+1/2, y+1/2, -z' 5 '-x+1/2, -y+1/2, -z' 6 'x+1/2, y+1/2, -z' 7 '-x, y, z' 8 'x, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 4 0.25 0.25 0.0 1.0 N N1 4 0.0 0.04 0.98 1.0 Cl Cl2 4 0.0 0.29 0.49 1.0
data_HgNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.03 _cell_length_b 7.95 _cell_length_c 4.01 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgNCl _chemical_formula_sum 'Hg4 N4 Cl4' _cell_volume 415.75 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.5 0.5 0.0 1.0 Hg Hg1 1 0.0 0.5 0.0 1.0 Hg Hg2 1 0.5 0.0 0.0 1.0 Hg Hg3 1 0.0 0.0 0.0 1.0 N N4 1 0.71 0.75 0.98 1.0 N N5 1 0.79 0.75 0.98 1.0 N N6 1 0.29 0.25 0.02 1.0 N N7 1 0.21 0.25 0.02 1.0 Cl Cl8 1 0.04 0.75 0.49 1.0 Cl Cl9 1 0.46 0.75 0.49 1.0 Cl Cl10 1 0.96 0.25 0.51 1.0 Cl Cl11 1 0.54 0.25 0.51 1.0
Hg Hg 1 6.5 Hg 1 4.0 2 90 Hg 2 4.0 3 59 1 180 N 1 5.2 3 113 2 125 N 5 1.1 1 122 3 75 N 1 3.4 3 54 2 2 N 7 1.1 4 28 2 3 Cl 2 2.8 8 104 7 -48 Cl 1 2.8 5 46 6 -154 Cl 6 4.9 5 116 1 -38 Cl 1 2.9 3 47 7 103
Hg Hg Hg Hg N N N N Cl Cl Cl Cl 13.03 7.95 4.01 90 90 90
Cl Cl Hg Hg N N 0 3 - o o 0 3 o o o 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 3 - o o 1 3 o o o 2 5 o - - 2 4 o o o 3 5 + o o 3 4 + o o 4 5 o o -
13.0 8.0 4.0 90 90 90 Hg 0.50 0.50 0.00 Hg 0.00 0.50 0.00 Hg 0.50 0.00 0.00 Hg 0.00 0.00 0.00 N 0.71 0.75 0.98 N 0.79 0.75 0.98 N 0.29 0.25 0.02 N 0.21 0.25 0.02 Cl 0.04 0.75 0.49 Cl 0.46 0.75 0.49 Cl 0.96 0.25 0.51 Cl 0.54 0.25 0.51
mb-mp-gap-000111
Pmmn Hg (4c) [N].[N].[Cl].[Cl].[Cl].[Cl].[Hg] N (4e) N#N Cl (4e) [N].[Cl].[Hg].[Hg].[Hg].[Hg]
Ce6Tm2
Ce Ce Ce Ce Ce Ce Tm Tm
data_Ce3Tm _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 6.97 _cell_length_b 6.97 _cell_length_c 5.71 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Ce3Tm _chemical_formula_sum 'Ce6 Tm2' _cell_volume 239.98 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 6 0.17 0.33 0.25 1.0 Tm Tm1 2 0.33 0.67 0.75 1.0
data_Ce3Tm _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97 _cell_length_b 6.97 _cell_length_c 5.71 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Tm _chemical_formula_sum 'Ce6 Tm2' _cell_volume 239.98 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.17 0.33 0.25 1.0 Ce Ce1 1 0.67 0.83 0.25 1.0 Ce Ce2 1 0.17 0.83 0.25 1.0 Ce Ce3 1 0.83 0.67 0.75 1.0 Ce Ce4 1 0.33 0.17 0.75 1.0 Ce Ce5 1 0.83 0.17 0.75 1.0 Tm Tm6 1 0.33 0.67 0.75 1.0 Tm Tm7 1 0.67 0.33 0.25 1.0
Ce Ce 1 3.5 Ce 1 3.5 2 60 Ce 2 3.5 1 90 3 125 Ce 4 3.5 1 45 2 -180 Ce 4 3.5 5 60 2 -125 Tm 5 3.5 4 60 1 -55 Tm 2 3.5 1 60 5 55
Ce Ce Ce Ce Ce Ce Tm Tm 6.97 6.97 5.71 90 90 120
Ce Ce Ce Ce Ce Ce Tm Tm 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o +
7.0 7.0 5.7 90 90 119 Ce 0.17 0.33 0.25 Ce 0.67 0.83 0.25 Ce 0.17 0.83 0.25 Ce 0.83 0.67 0.75 Ce 0.33 0.17 0.75 Ce 0.83 0.17 0.75 Tm 0.33 0.67 0.75 Tm 0.67 0.33 0.25
mb-mp-gap-000116
P6_3/mmc Tm (2d) [Ce]1234[Ce]567[Ce]82[Ce]29[Ce]%10%111[Tm]1%1246[Ce]467[Ce]89[Ce]7%126[Ce]2%101[Ce]1%11[Ce]35[Ce]471 Ce (6h) [Ce]12345[Tm]678[Ce]9%103[Ce]3%112[Tm]2%121[Ce@@]1%13[Ce@@]6([Ce@@]67[Tm]5%10%11[Ce@@]216)[Ce@]18[Tm]493[Ce@]%12%131
Co6Sn2
Co Co Co Co Co Co Sn Sn
data_Co3Sn _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 5.32 _cell_length_b 5.32 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Co3Sn _chemical_formula_sum 'Co6 Sn2' _cell_volume 103.69 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 6 0.16 0.32 0.25 1.0 Sn Sn1 2 0.33 0.67 0.75 1.0
data_Co3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32 _cell_length_b 5.32 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.98 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Sn _chemical_formula_sum 'Co6 Sn2' _cell_volume 103.7 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.16 0.32 0.25 1.0 Co Co1 1 0.68 0.84 0.25 1.0 Co Co2 1 0.16 0.84 0.25 1.0 Co Co3 1 0.84 0.68 0.75 1.0 Co Co4 1 0.32 0.16 0.75 1.0 Co Co5 1 0.84 0.16 0.75 1.0 Sn Sn6 1 0.33 0.67 0.75 1.0 Sn Sn7 1 0.67 0.33 0.25 1.0
Co Co 1 2.8 Co 2 2.8 1 60 Co 2 2.6 1 90 3 125 Co 1 2.6 4 47 2 -180 Co 4 2.8 5 60 2 -125 Sn 5 2.7 4 58 1 -55 Sn 2 2.7 1 58 6 29
Co Co Co Co Co Co Sn Sn 5.32 5.32 4.23 90 90 119
Co Co Co Co Co Co Sn Sn 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o +
5.3 5.3 4.2 90 90 119 Co 0.16 0.32 0.25 Co 0.68 0.84 0.25 Co 0.16 0.84 0.25 Co 0.84 0.68 0.75 Co 0.32 0.16 0.75 Co 0.84 0.16 0.75 Sn 0.33 0.67 0.75 Sn 0.67 0.33 0.25
mb-mp-gap-000117
P6_3/mmc Sn (2d) [Co]1234[Co]567[Co@]82[Co@]29[Co@]%101[Co@]1%11[Co@]35[Co@@]3%11[Co]5%117[Sn@]46[Co]3%11([Co@@]2%101)[Co@@]895 Co (6h) [Co@@]123[Co@]45[Sn@@]61[Co]178[Sn@]95[Co]5%10%11[Sn@@]24[Co]245[Sn@]53[Co]361[Co]125[Co]79%10[Co]8%11431
CsEuO3
Cs Eu O O O
data_CsEuO3 _symmetry_space_group_name_H-M Pm-3m _cell_length_a 4.6 _cell_length_b 4.6 _cell_length_c 4.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 221 _chemical_formula_structural CsEuO3 _chemical_formula_sum 'Cs1 Eu1 O3' _cell_volume 97.5 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.0 0.0 0.0 1.0 Eu Eu1 1 0.5 0.5 0.5 1.0 O O2 3 0.0 0.5 0.5 1.0
data_CsEuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.6 _cell_length_b 4.6 _cell_length_c 4.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEuO3 _chemical_formula_sum 'Cs1 Eu1 O3' _cell_volume 97.5 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.0 0.0 0.0 1.0 Eu Eu1 1 0.5 0.5 0.5 1.0 O O2 1 0.5 0.5 0.0 1.0 O O3 1 0.5 0.0 0.5 1.0 O O4 1 0.0 0.5 0.5 1.0
Cs Eu 1 4.0 O 2 2.3 1 55 O 2 2.3 1 55 3 -120 O 2 2.3 1 55 3 120
Cs Eu O O O 4.6 4.6 4.6 90 90 90
Cs Eu O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o +
4.6 4.6 4.6 90 90 90 Cs 0.00 0.00 0.00 Eu 0.50 0.50 0.50 O 0.50 0.50 0.00 O 0.50 0.00 0.50 O 0.00 0.50 0.50
mb-mp-gap-000119
Pm-3m Cs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] Eu (1b) [O][Eu]([O])([O])([O])([O])[O] O (3c) [Eu]O[Eu]
LaSr3
Sr Sr Sr La
data_Sr3La _symmetry_space_group_name_H-M Fm-3m _cell_length_a 9.17 _cell_length_b 9.17 _cell_length_c 9.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 225 _chemical_formula_structural Sr3La _chemical_formula_sum 'Sr12 La4' _cell_volume 771.71 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' 49 'x+1/2, y+1/2, z' 50 '-x+1/2, -y+1/2, -z' 51 '-y+1/2, x+1/2, z' 52 'y+1/2, -x+1/2, -z' 53 '-x+1/2, -y+1/2, z' 54 'x+1/2, y+1/2, -z' 55 'y+1/2, -x+1/2, z' 56 '-y+1/2, x+1/2, -z' 57 'x+1/2, -y+1/2, -z' 58 '-x+1/2, y+1/2, z' 59 '-y+1/2, -x+1/2, -z' 60 'y+1/2, x+1/2, z' 61 '-x+1/2, y+1/2, -z' 62 'x+1/2, -y+1/2, z' 63 'y+1/2, x+1/2, -z' 64 '-y+1/2, -x+1/2, z' 65 'z+1/2, x+1/2, y' 66 '-z+1/2, -x+1/2, -y' 67 'z+1/2, -y+1/2, x' 68 '-z+1/2, y+1/2, -x' 69 'z+1/2, -x+1/2, -y' 70 '-z+1/2, x+1/2, y' 71 'z+1/2, y+1/2, -x' 72 '-z+1/2, -y+1/2, x' 73 '-z+1/2, x+1/2, -y' 74 'z+1/2, -x+1/2, y' 75 '-z+1/2, -y+1/2, -x' 76 'z+1/2, y+1/2, x' 77 '-z+1/2, -x+1/2, y' 78 'z+1/2, x+1/2, -y' 79 '-z+1/2, y+1/2, x' 80 'z+1/2, -y+1/2, -x' 81 'y+1/2, z+1/2, x' 82 '-y+1/2, -z+1/2, -x' 83 'x+1/2, z+1/2, -y' 84 '-x+1/2, -z+1/2, y' 85 '-y+1/2, z+1/2, -x' 86 'y+1/2, -z+1/2, x' 87 '-x+1/2, z+1/2, y' 88 'x+1/2, -z+1/2, -y' 89 '-y+1/2, -z+1/2, x' 90 'y+1/2, z+1/2, -x' 91 '-x+1/2, -z+1/2, -y' 92 'x+1/2, z+1/2, y' 93 'y+1/2, -z+1/2, -x' 94 '-y+1/2, z+1/2, x' 95 'x+1/2, -z+1/2, y' 96 '-x+1/2, z+1/2, -y' 97 'x+1/2, y, z+1/2' 98 '-x+1/2, -y, -z+1/2' 99 '-y+1/2, x, z+1/2' 100 'y+1/2, -x, -z+1/2' 101 '-x+1/2, -y, z+1/2' 102 'x+1/2, y, -z+1/2' 103 'y+1/2, -x, z+1/2' 104 '-y+1/2, x, -z+1/2' 105 'x+1/2, -y, -z+1/2' 106 '-x+1/2, y, z+1/2' 107 '-y+1/2, -x, -z+1/2' 108 'y+1/2, x, z+1/2' 109 '-x+1/2, y, -z+1/2' 110 'x+1/2, -y, z+1/2' 111 'y+1/2, x, -z+1/2' 112 '-y+1/2, -x, z+1/2' 113 'z+1/2, x, y+1/2' 114 '-z+1/2, -x, -y+1/2' 115 'z+1/2, -y, x+1/2' 116 '-z+1/2, y, -x+1/2' 117 'z+1/2, -x, -y+1/2' 118 '-z+1/2, x, y+1/2' 119 'z+1/2, y, -x+1/2' 120 '-z+1/2, -y, x+1/2' 121 '-z+1/2, x, -y+1/2' 122 'z+1/2, -x, y+1/2' 123 '-z+1/2, -y, -x+1/2' 124 'z+1/2, y, x+1/2' 125 '-z+1/2, -x, y+1/2' 126 'z+1/2, x, -y+1/2' 127 '-z+1/2, y, x+1/2' 128 'z+1/2, -y, -x+1/2' 129 'y+1/2, z, x+1/2' 130 '-y+1/2, -z, -x+1/2' 131 'x+1/2, z, -y+1/2' 132 '-x+1/2, -z, y+1/2' 133 '-y+1/2, z, -x+1/2' 134 'y+1/2, -z, x+1/2' 135 '-x+1/2, z, y+1/2' 136 'x+1/2, -z, -y+1/2' 137 '-y+1/2, -z, x+1/2' 138 'y+1/2, z, -x+1/2' 139 '-x+1/2, -z, -y+1/2' 140 'x+1/2, z, y+1/2' 141 'y+1/2, -z, -x+1/2' 142 '-y+1/2, z, x+1/2' 143 'x+1/2, -z, y+1/2' 144 '-x+1/2, z, -y+1/2' 145 'x, y+1/2, z+1/2' 146 '-x, -y+1/2, -z+1/2' 147 '-y, x+1/2, z+1/2' 148 'y, -x+1/2, -z+1/2' 149 '-x, -y+1/2, z+1/2' 150 'x, y+1/2, -z+1/2' 151 'y, -x+1/2, z+1/2' 152 '-y, x+1/2, -z+1/2' 153 'x, -y+1/2, -z+1/2' 154 '-x, y+1/2, z+1/2' 155 '-y, -x+1/2, -z+1/2' 156 'y, x+1/2, z+1/2' 157 '-x, y+1/2, -z+1/2' 158 'x, -y+1/2, z+1/2' 159 'y, x+1/2, -z+1/2' 160 '-y, -x+1/2, z+1/2' 161 'z, x+1/2, y+1/2' 162 '-z, -x+1/2, -y+1/2' 163 'z, -y+1/2, x+1/2' 164 '-z, y+1/2, -x+1/2' 165 'z, -x+1/2, -y+1/2' 166 '-z, x+1/2, y+1/2' 167 'z, y+1/2, -x+1/2' 168 '-z, -y+1/2, x+1/2' 169 '-z, x+1/2, -y+1/2' 170 'z, -x+1/2, y+1/2' 171 '-z, -y+1/2, -x+1/2' 172 'z, y+1/2, x+1/2' 173 '-z, -x+1/2, y+1/2' 174 'z, x+1/2, -y+1/2' 175 '-z, y+1/2, x+1/2' 176 'z, -y+1/2, -x+1/2' 177 'y, z+1/2, x+1/2' 178 '-y, -z+1/2, -x+1/2' 179 'x, z+1/2, -y+1/2' 180 '-x, -z+1/2, y+1/2' 181 '-y, z+1/2, -x+1/2' 182 'y, -z+1/2, x+1/2' 183 '-x, z+1/2, y+1/2' 184 'x, -z+1/2, -y+1/2' 185 '-y, -z+1/2, x+1/2' 186 'y, z+1/2, -x+1/2' 187 '-x, -z+1/2, -y+1/2' 188 'x, z+1/2, y+1/2' 189 'y, -z+1/2, -x+1/2' 190 '-y, z+1/2, x+1/2' 191 'x, -z+1/2, y+1/2' 192 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 8 0.25 0.25 0.25 1.0 Sr Sr1 4 0.0 0.0 0.5 1.0 La La2 4 0.0 0.0 0.0 1.0
data_Sr3La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49 _cell_length_b 6.49 _cell_length_c 6.49 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3La _chemical_formula_sum 'Sr3 La1' _cell_volume 192.93 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.0 0.0 0.0 1.0 Sr Sr1 1 0.5 0.5 0.5 1.0 Sr Sr2 1 0.25 0.25 0.25 1.0 La La3 1 0.75 0.75 0.75 1.0
Sr Sr 1 7.9 Sr 1 4.0 2 0 La 2 4.0 3 180 1 90
Sr Sr Sr La 6.49 6.49 6.49 60 60 60
Sr Sr Sr La 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o -
6.5 6.5 6.5 59 59 59 Sr 0.00 0.00 0.00 Sr 0.50 0.50 0.50 Sr 0.25 0.25 0.25 La 0.75 0.75 0.75
mb-mp-gap-000122
Fm-3m La (1a) [Sr]1[Sr][Sr][Sr][Sr][Sr]1.[Sr][Sr][Sr][Sr][La]([Sr][Sr])([Sr])[Sr] Sr (1b) [La][Sr][La@]12[Sr][La]3[Sr][Sr][Sr][La@@]([Sr]1)([Sr]2)[Sr]3.[La][Sr][La] Sr (2c) [Sr][Sr][La][Sr][La]([Sr][Sr][Sr][La]([Sr][Sr])[Sr])[Sr][Sr].[La]
F10Fe4O4
Fe Fe Fe Fe O O O O F F F F F F F F F F
data_Fe2O2F5 _symmetry_space_group_name_H-M Imma _cell_length_a 7.65 _cell_length_b 11.37 _cell_length_c 5.61 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 74 _chemical_formula_structural Fe2O2F5 _chemical_formula_sum 'Fe8 O8 F20' _cell_volume 488.18 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y+1/2, z' 4 'x, y+1/2, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' 9 'x+1/2, y+1/2, z+1/2' 10 '-x+1/2, -y+1/2, -z+1/2' 11 '-x+1/2, -y, z+1/2' 12 'x+1/2, y, -z+1/2' 13 'x+1/2, -y+1/2, -z+1/2' 14 '-x+1/2, y+1/2, z+1/2' 15 '-x+1/2, y, -z+1/2' 16 'x+1/2, -y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 4 0.0 0.0 0.0 1.0 Fe Fe1 4 0.25 0.25 0.25 1.0 O O2 8 0.0 0.04 0.59 1.0 F F3 16 0.18 0.13 0.02 1.0 F F4 4 0.0 0.25 0.36 1.0
data_Fe2O2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61 _cell_length_b 7.41 _cell_length_c 7.41 _cell_angle_alpha 62.22 _cell_angle_beta 67.75 _cell_angle_gamma 67.75 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2O2F5 _chemical_formula_sum 'Fe4 O4 F10' _cell_volume 244.09 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.5 0.5 0.5 1.0 Fe Fe1 1 0.0 0.0 0.0 1.0 Fe Fe2 1 0.5 0.0 0.5 1.0 Fe Fe3 1 0.5 0.5 0.0 1.0 O O4 1 0.05 0.54 0.54 1.0 O O5 1 0.95 0.46 0.46 1.0 O O6 1 0.38 0.04 0.04 1.0 O O7 1 0.62 0.96 0.96 1.0 F F8 1 0.4 0.81 0.44 1.0 F F9 1 0.6 0.56 0.19 1.0 F F10 1 0.85 0.31 0.94 1.0 F F11 1 0.15 0.06 0.69 1.0 F F12 1 0.6 0.19 0.56 1.0 F F13 1 0.4 0.44 0.81 1.0 F F14 1 0.15 0.69 0.06 1.0 F F15 1 0.85 0.94 0.31 1.0 F F16 1 0.61 0.75 0.75 1.0 F F17 1 0.39 0.25 0.25 1.0
Fe Fe 1 8.0 Fe 1 3.7 2 36 Fe 1 3.7 3 62 2 -33 O 1 2.4 4 76 3 -81 O 1 2.4 5 180 3 -101 O 2 2.4 3 31 4 52 O 6 5.8 1 90 5 -17 F 1 2.0 5 87 6 -92 F 4 2.0 1 21 9 61 F 6 3.1 1 90 9 96 F 3 2.0 5 52 1 136 F 3 2.0 1 21 12 -111 F 1 2.0 11 42 9 -79 F 4 2.0 10 88 5 42 F 9 2.7 6 62 1 -169 F 9 2.7 14 59 8 14 F 3 2.0 4 18 13 132
Fe Fe Fe Fe O O O O F F F F F F F F F F 5.61 7.41 7.41 62 67 67
Fe Fe Fe Fe O O O O F F F F F F F F F F 0 13 o o o 0 4 o o o 0 8 o o o 0 12 o o o 0 5 o o o 0 9 o o o 1 7 - - - 1 15 - - o 1 10 - o - 1 14 o - o 1 11 o o - 1 6 o o o 2 8 o - o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o - o 2 12 o o o 3 13 o o - 3 17 o o o 3 14 o o o 3 10 o o - 3 16 o o - 3 9 o o o 4 5 - o o 6 7 o - -
5.6 7.4 7.4 62 67 67 Fe 0.50 0.50 0.50 Fe 0.00 0.00 0.00 Fe 0.50 0.00 0.50 Fe 0.50 0.50 0.00 O 0.05 0.54 0.54 O 0.95 0.46 0.46 O 0.38 0.04 0.04 O 0.62 0.96 0.96 F 0.40 0.81 0.44 F 0.60 0.56 0.19 F 0.85 0.31 0.94 F 0.15 0.06 0.69 F 0.60 0.19 0.56 F 0.40 0.44 0.81 F 0.15 0.69 0.06 F 0.85 0.94 0.31 F 0.61 0.75 0.75 F 0.39 0.25 0.25
mb-mp-gap-000127
Imma Fe (2a) [O][Fe](F)(F)(F)(F)[O] Fe (2c) F[Fe](F)(F)(F)(F)F F (2e) F[Fe](F)F.F[Fe]F.[O].[O] O (4h) [O][O] F (8j) F[Fe](F)F.[O].[Fe]
Al12Li12
Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al
data_LiAl _symmetry_space_group_name_H-M Cmce _cell_length_a 12.79 _cell_length_b 12.28 _cell_length_c 5.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural LiAl _chemical_formula_sum 'Li24 Al24' _cell_volume 927.27 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x+1/2, y, -z+1/2' 8 'x+1/2, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x, -y+1/2, z+1/2' 12 'x, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x, y+1/2, -z+1/2' 16 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 8 0.0 0.21 0.89 1.0 Li Li1 8 0.19 0.0 0.0 1.0 Li Li2 8 0.25 0.24 0.25 1.0 Al Al3 16 0.11 0.39 0.04 1.0 Al Al4 8 0.0 0.03 0.21 1.0
data_LiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.9 _cell_length_b 8.87 _cell_length_c 8.87 _cell_angle_alpha 92.32 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl _chemical_formula_sum 'Li12 Al12' _cell_volume 463.63 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75 0.01 0.51 1.0 Li Li1 1 0.25 0.49 0.99 1.0 Li Li2 1 0.25 0.99 0.49 1.0 Li Li3 1 0.75 0.51 0.01 1.0 Li Li4 1 0.5 0.69 0.31 1.0 Li Li5 1 0.0 0.19 0.81 1.0 Li Li6 1 0.5 0.31 0.69 1.0 Li Li7 1 0.0 0.81 0.19 1.0 Li Li8 1 0.39 0.29 0.29 1.0 Li Li9 1 0.61 0.71 0.71 1.0 Li Li10 1 0.89 0.21 0.21 1.0 Li Li11 1 0.11 0.79 0.79 1.0 Al Al12 1 0.54 1.0 0.23 1.0 Al Al13 1 0.46 0.77 0.0 1.0 Al Al14 1 0.04 0.27 0.5 1.0 Al Al15 1 0.96 0.5 0.73 1.0 Al Al16 1 0.46 0.0 0.77 1.0 Al Al17 1 0.54 0.23 1.0 1.0 Al Al18 1 0.96 0.73 0.5 1.0 Al Al19 1 0.04 0.5 0.27 1.0 Al Al20 1 0.79 0.97 0.97 1.0 Al Al21 1 0.21 0.03 0.03 1.0 Al Al22 1 0.29 0.53 0.53 1.0 Al Al23 1 0.71 0.47 0.47 1.0
Li Li 1 6.5 Li 2 6.4 1 90 Li 1 6.4 3 46 2 180 Li 3 3.3 4 12 2 0 Li 2 3.3 1 55 5 105 Li 6 3.3 2 61 1 -14 Li 5 3.3 3 61 4 -67 Li 5 3.6 7 47 4 41 Li 5 3.6 7 47 2 41 Li 9 3.1 1 57 4 12 Li 10 3.1 2 57 3 12 Al 5 2.8 3 55 8 88 Al 13 2.8 5 61 4 36 Al 6 2.8 9 22 7 148 Al 10 2.8 7 58 1 -43 Al 7 2.8 1 55 6 37 Al 17 2.8 7 61 2 -36 Al 10 2.8 16 62 5 -45 Al 8 2.8 9 22 15 -29 Al 10 3.4 12 90 16 -109 Al 9 3.4 11 90 15 -109 Al 15 2.7 20 57 7 22 Al 23 2.6 16 35 19 60
Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 5.9 8.87 8.87 92 90 90
Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 0 12 o - o 0 2 o - o 0 2 + - o 0 16 o o o 0 9 o - o 0 6 o o o 0 18 o - o 0 14 + o o 0 10 o o o 0 5 + o o 1 5 o o o 1 11 o o o 1 15 - o o 1 19 o o + 1 3 - o + 1 3 o o + 1 6 o o o 1 8 o o + 1 17 o o o 1 13 o o + 2 7 o o o 2 11 o o o 2 18 - o o 2 14 o + o 2 4 o o o 2 8 o + o 2 12 o o o 2 16 o + o 3 17 o o - 3 13 o o o 3 9 o o - 3 4 o o o 3 15 o o - 3 19 + o o 3 10 o o o 3 7 + o o 4 19 o o o 4 22 o o o 4 13 o o o 4 7 o o o 4 7 + o o 4 23 o o o 4 12 o o o 4 18 o o o 5 20 - - o 5 15 - o o 5 6 - o o 5 6 o o o 5 17 - o o 5 16 o o o 5 21 o o + 5 14 o o o 6 14 o o o 6 16 o o o 6 22 o o o 6 17 o o o 6 23 o o o 6 15 o o o 7 18 - o o 7 20 - o - 7 12 - o o 7 13 o o o 7 19 o o o 7 21 o + o 8 21 o o o 8 10 - o o 8 10 o o o 8 14 o o o 8 19 o o o 8 22 o o o 8 17 o o - 8 12 o - o 8 23 o o o 9 22 o o o 9 16 o + o 9 13 o o + 9 11 o o o 9 11 + o o 9 23 o o o 9 15 o o o 9 18 o o o 9 20 o o o 10 20 o - - 10 12 o - o 10 17 o o - 10 23 o o o 10 21 + o o 10 19 + o o 10 14 + o o 11 18 - o o 11 15 - o o 11 20 - o o 11 22 o o o 11 13 o o + 11 16 o + o 11 21 o + + 12 13 o o o 12 21 o + o 12 20 o o - 12 17 o + - 13 21 o + o 13 16 o + - 13 20 o o - 14 23 - o o 14 15 - o o 14 19 o o o 14 22 o o o 15 23 o o o 15 22 + o o 15 18 o o o 16 21 o o + 16 20 o - o 16 17 o o o 17 21 o o + 17 20 o - o 18 23 o o o 18 19 + o o 18 22 + o o 19 23 - o o 19 22 o o o 20 21 + + + 22 23 o o o
5.9 8.9 8.9 92 90 90 Li 0.75 0.01 0.51 Li 0.25 0.49 0.99 Li 0.25 0.99 0.49 Li 0.75 0.51 0.01 Li 0.50 0.69 0.31 Li 0.00 0.19 0.81 Li 0.50 0.31 0.69 Li 0.00 0.81 0.19 Li 0.39 0.29 0.29 Li 0.61 0.71 0.71 Li 0.89 0.21 0.21 Li 0.11 0.79 0.79 Al 0.54 1.00 0.23 Al 0.46 0.77 0.00 Al 0.04 0.27 0.50 Al 0.96 0.50 0.73 Al 0.46 0.00 0.77 Al 0.54 0.23 1.00 Al 0.96 0.73 0.50 Al 0.04 0.50 0.27 Al 0.79 0.97 0.97 Al 0.21 0.03 0.03 Al 0.29 0.53 0.53 Al 0.71 0.47 0.47
mb-mp-gap-000129
Cmce Li (4d) [Li][Al][Al][Li].[Li][Al][Al][Al]([Al][Li])[Li] Li (4e) [Li][Al]([Li])[Li].[Li][Al]([Li])[Li].[Li][Al].[Al] Al (4f) [Li][Al]([Al]12([Al][Al]1)[Al][Al]2[Li])[Li].[Li] Li (4f) [Li][Al][Al]([Al]([Li])[Li])[Al].[Al][Al][Al]([Li])[Li] Al (8g) [Li][Al]1[Al]2[Al@]3([Al@@]1([Al@@]23[Li])[Li])[Li].[Li][Li]
F44Li4O2Th10
Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
data_Li2Th5OF22 _symmetry_space_group_name_H-M P42_12 _cell_length_a 11.31 _cell_length_b 11.31 _cell_length_c 6.94 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 90 _chemical_formula_structural Li2Th5OF22 _chemical_formula_sum 'Li4 Th10 O2 F44' _cell_volume 887.49 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/2, x+1/2, z' 3 '-x, -y, z' 4 'y+1/2, -x+1/2, z' 5 'x+1/2, -y+1/2, -z' 6 '-y, -x, -z' 7 '-x+1/2, y+1/2, -z' 8 'y, x, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 4 0.0 0.0 0.25 1.0 Th Th1 4 0.15 0.15 0.5 1.0 Th Th2 4 0.16 0.84 0.0 1.0 Th Th3 2 0.0 0.5 0.26 1.0 O O4 2 0.0 0.5 0.69 1.0 F F5 8 0.0 0.17 0.25 1.0 F F6 8 0.0 0.82 0.75 1.0 F F7 8 0.09 0.65 0.06 1.0 F F8 8 0.09 0.35 0.44 1.0 F F9 8 0.23 0.26 0.75 1.0 F F10 2 0.0 0.0 0.0 1.0 F F11 2 0.0 0.0 0.5 1.0
data_Li2Th5OF22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94 _cell_length_b 11.31 _cell_length_c 11.31 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Th5OF22 _chemical_formula_sum 'Li4 Th10 O2 F44' _cell_volume 887.49 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25 0.5 0.5 1.0 Li Li1 1 0.75 0.0 0.0 1.0 Li Li2 1 0.75 0.5 0.5 1.0 Li Li3 1 0.25 0.0 0.0 1.0 Th Th4 1 0.5 0.35 0.65 1.0 Th Th5 1 0.5 0.65 0.35 1.0 Th Th6 1 0.5 0.85 0.85 1.0 Th Th7 1 0.5 0.15 0.15 1.0 Th Th8 1 0.0 0.16 0.84 1.0 Th Th9 1 0.0 0.84 0.16 1.0 Th Th10 1 0.0 0.66 0.66 1.0 Th Th11 1 0.0 0.34 0.34 1.0 Th Th12 1 0.26 0.0 0.5 1.0 Th Th13 1 0.74 0.5 0.0 1.0 O O14 1 0.69 0.0 0.5 1.0 O O15 1 0.31 0.5 0.0 1.0 F F16 1 0.06 0.09 0.65 1.0 F F17 1 0.06 0.91 0.35 1.0 F F18 1 0.94 0.59 0.85 1.0 F F19 1 0.94 0.41 0.15 1.0 F F20 1 0.94 0.65 0.09 1.0 F F21 1 0.94 0.35 0.91 1.0 F F22 1 0.06 0.85 0.59 1.0 F F23 1 0.06 0.15 0.41 1.0 F F24 1 0.25 1.0 0.83 1.0 F F25 1 0.25 0.0 0.17 1.0 F F26 1 0.75 0.5 0.67 1.0 F F27 1 0.75 0.5 0.33 1.0 F F28 1 0.75 0.83 1.0 1.0 F F29 1 0.75 0.17 0.0 1.0 F F30 1 0.25 0.67 0.5 1.0 F F31 1 0.25 0.33 0.5 1.0 F F32 1 0.25 0.5 0.68 1.0 F F33 1 0.25 0.5 0.32 1.0 F F34 1 0.75 0.0 0.82 1.0 F F35 1 0.75 1.0 0.18 1.0 F F36 1 0.75 0.68 0.5 1.0 F F37 1 0.75 0.32 0.5 1.0 F F38 1 0.25 0.82 0.0 1.0 F F39 1 0.25 0.18 1.0 1.0 F F40 1 0.44 0.15 0.59 1.0 F F41 1 0.44 0.85 0.41 1.0 F F42 1 0.56 0.65 0.91 1.0 F F43 1 0.56 0.35 0.09 1.0 F F44 1 0.56 0.59 0.15 1.0 F F45 1 0.56 0.41 0.85 1.0 F F46 1 0.44 0.91 0.65 1.0 F F47 1 0.44 0.09 0.35 1.0 F F48 1 0.25 0.27 0.76 1.0 F F49 1 0.25 0.73 0.24 1.0 F F50 1 0.75 0.77 0.74 1.0 F F51 1 0.75 0.23 0.26 1.0 F F52 1 0.75 0.76 0.27 1.0 F F53 1 0.75 0.24 0.73 1.0 F F54 1 0.25 0.74 0.77 1.0 F F55 1 0.25 0.26 0.23 1.0 F F56 1 0.0 0.5 0.5 1.0 F F57 1 0.0 0.0 0.0 1.0 F F58 1 0.5 0.5 0.5 1.0 F F59 1 0.5 0.0 0.0 1.0
Li Li 1 8.7 Li 1 3.5 2 67 Li 2 3.5 1 67 3 -180 Th 1 3.0 3 55 2 90 Th 1 3.0 3 55 5 -180 Th 1 5.8 3 73 5 90 Th 2 3.0 4 55 1 0 Th 5 4.6 1 96 3 180 Th 6 4.6 1 96 3 180 Th 1 3.0 7 52 5 124 Th 1 3.0 8 52 5 -124 Th 5 4.6 8 49 9 22 Th 8 4.6 6 49 2 -31 O 13 3.0 5 68 8 70 O 14 3.0 8 68 6 -70 F 9 2.4 13 13 5 113 F 10 2.4 6 65 11 47 F 7 4.2 3 47 5 81 F 14 2.4 8 65 3 48 F 14 2.4 20 72 6 68 F 19 2.8 5 63 3 -130 F 11 2.4 18 31 7 37 F 12 2.4 13 13 17 -81 F 7 2.5 23 56 11 -125 F 4 1.9 8 54 24 -29 F 3 1.9 5 54 19 -2 F 3 1.9 6 54 20 -2 F 7 2.5 19 56 25 -135 F 2 1.9 8 54 20 -29 F 1 1.9 6 54 11 1 F 1 1.9 5 54 12 1 F 1 2.0 11 54 5 -1 F 1 2.0 12 54 6 -1 F 15 3.7 22 40 5 -119 F 21 4.2 6 67 18 33 F 3 2.0 6 55 27 -59 F 3 2.0 5 55 28 -59 F 10 2.5 16 49 18 108 F 9 2.5 17 123 35 7 F 5 2.3 13 13 32 -155 F 6 2.3 31 67 18 44 F 7 2.3 29 67 19 44 F 8 2.3 14 13 30 -155 F 6 2.3 14 13 28 -155 F 5 2.3 27 67 22 44 F 7 2.3 25 67 23 44 F 8 2.3 13 13 26 -155 F 9 2.3 5 7 17 -163 F 10 2.3 6 7 18 -163 F 7 2.3 19 37 43 -144 F 8 2.3 20 37 44 -144 F 6 2.3 21 37 45 -144 F 5 2.3 22 37 46 -144 F 11 2.3 7 7 23 -163 F 12 2.3 8 7 24 -163 F 1 1.7 12 55 11 0 F 4 1.7 26 90 8 -135 F 1 1.7 3 0 5 0 F 4 1.7 2 0 8 -45
Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 6.94 11.31 11.31 90 90 90
Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 31 o o o 0 30 o o o 0 56 o o o 0 33 o o o 0 58 o o o 0 32 o o o 1 35 o - o 1 34 o o - 1 59 o o o 1 28 o - - 1 57 + o o 1 29 o o o 2 37 o o o 2 58 o o o 2 36 o o o 2 26 o o o 2 27 o o o 2 56 + o o 3 24 o - - 3 57 o o o 3 25 o o o 3 38 o - o 3 39 o o - 3 59 o o o 4 40 o o o 4 31 o o o 4 48 o o o 4 32 o o o 4 37 o o o 4 53 o o o 4 58 o o o 4 45 o o o 4 26 o o o 5 33 o o o 5 49 o o o 5 41 o o o 5 30 o o o 5 44 o o o 5 27 o o o 5 58 o o o 5 52 o o o 5 36 o o o 6 54 o o o 6 38 o o + 6 46 o o o 6 24 o o o 6 50 o o o 6 42 o o o 6 28 o o o 6 34 o + o 6 59 o + + 7 47 o o o 7 25 o o o 7 39 o o - 7 55 o o o 7 59 o o o 7 35 o - o 7 43 o o o 7 29 o o o 7 51 o o o 8 34 - o o 8 53 - o o 8 29 - o + 8 21 - o o 8 16 o o o 8 24 o - o 8 57 o o + 8 48 o o o 8 39 o o o 9 20 - o o 9 28 - o - 9 52 - o o 9 35 - o o 9 38 o o o 9 49 o o o 9 57 o + o 9 25 o + o 9 17 o o o 10 26 - o o 10 18 - o o 10 36 - o o 10 50 - o o 10 56 o o o 10 32 o o o 10 30 o o o 10 22 o o o 10 54 o o o 11 51 - o o 11 37 - o o 11 27 - o o 11 19 - o o 11 55 o o o 11 31 o o o 11 23 o o o 11 33 o o o 11 56 o o o 12 17 o - o 12 22 o - o 12 23 o o o 12 16 o o o 12 41 o - o 12 46 o - o 12 47 o o o 12 40 o o o 12 14 o o o 13 45 o o - 13 43 o o o 13 42 o o - 13 44 o o o 13 21 o o - 13 19 o o o 13 18 o o - 13 20 o o o 13 15 o o o 14 41 o - o 14 46 o - o 14 47 o o o 14 40 o o o 15 45 o o - 15 43 o o o 15 42 o o - 15 44 o o o 16 53 - o o 16 22 o - o 16 24 o - o 16 40 o o o 16 23 o o o 16 48 o o o 17 52 - o o 17 49 o o o 17 41 o o o 17 22 o o o 17 25 o + o 17 23 o + o 18 26 o o o 18 50 o o o 18 42 o o o 18 21 o o o 18 54 + o o 18 20 o o + 19 43 o o o 19 51 o o o 19 27 o o o 19 21 o o - 19 55 + o o 19 20 o o o 20 44 o o o 20 28 o o - 20 52 o o o 20 49 + o o 21 53 o o o 21 29 o o + 21 45 o o o 21 48 + o o 22 50 - o o 22 30 o o o 22 54 o o o 22 46 o o o 23 51 - o o 23 47 o o o 23 55 o o o 23 31 o o o 24 38 o o + 24 39 o + o 24 46 o o o 25 38 o - o 25 39 o o - 25 47 o o o 26 36 o o o 26 37 o o o 26 45 o o o 27 36 o o o 27 37 o o o 27 44 o o o 28 34 o + o 28 35 o o + 28 42 o o o 29 34 o o - 29 35 o - o 29 43 o o o 30 32 o o o 30 33 o o o 30 41 o o o 31 32 o o o 31 33 o o o 31 40 o o o 32 56 o o o 32 58 o o o 32 45 o o o 32 48 o o o 32 54 o o o 33 56 o o o 33 58 o o o 33 44 o o o 33 49 o o o 33 55 o o o 34 59 o o + 34 57 + o + 34 46 o - o 34 50 o - o 34 53 o o o 35 59 o + o 35 57 + + o 35 47 o + o 35 51 o + o 35 52 o o o 36 58 o o o 36 56 + o o 36 41 o o o 36 50 o o o 36 52 o o o 37 58 o o o 37 56 + o o 37 40 o o o 37 51 o o o 37 53 o o o 38 57 o + o 38 59 o + o 38 42 o o - 38 49 o o o 38 54 o o - 39 57 o o + 39 59 o o + 39 43 o o + 39 48 o o o 39 55 o o + 40 48 o o o 40 47 o o o 40 46 o - o 40 53 o o o 41 49 o o o 41 52 o o o 41 47 o + o 41 46 o o o 42 54 o o o 42 45 o o o 42 44 o o + 42 50 o o o 43 55 o o o 43 51 o o o 43 45 o o - 43 44 o o o 44 49 o o o 44 52 o o o 45 48 o o o 45 53 o o o 46 54 o o o 46 50 o o o 47 55 o o o 47 51 o o o
6.9 11.3 11.3 90 90 90 Li 0.25 0.50 0.50 Li 0.75 0.00 0.00 Li 0.75 0.50 0.50 Li 0.25 0.00 0.00 Th 0.50 0.35 0.65 Th 0.50 0.65 0.35 Th 0.50 0.85 0.85 Th 0.50 0.15 0.15 Th 0.00 0.16 0.84 Th 0.00 0.84 0.16 Th 0.00 0.66 0.66 Th 0.00 0.34 0.34 Th 0.26 0.00 0.50 Th 0.74 0.50 0.00 O 0.69 0.00 0.50 O 0.31 0.50 0.00 F 0.06 0.09 0.65 F 0.06 0.91 0.35 F 0.94 0.59 0.85 F 0.94 0.41 0.15 F 0.94 0.65 0.09 F 0.94 0.35 0.91 F 0.06 0.85 0.59 F 0.06 0.15 0.41 F 0.25 1.00 0.83 F 0.25 0.00 0.17 F 0.75 0.50 0.67 F 0.75 0.50 0.33 F 0.75 0.83 1.00 F 0.75 0.17 0.00 F 0.25 0.67 0.50 F 0.25 0.33 0.50 F 0.25 0.50 0.68 F 0.25 0.50 0.32 F 0.75 0.00 0.82 F 0.75 1.00 0.18 F 0.75 0.68 0.50 F 0.75 0.32 0.50 F 0.25 0.82 0.00 F 0.25 0.18 1.00 F 0.44 0.15 0.59 F 0.44 0.85 0.41 F 0.56 0.65 0.91 F 0.56 0.35 0.09 F 0.56 0.59 0.15 F 0.56 0.41 0.85 F 0.44 0.91 0.65 F 0.44 0.09 0.35 F 0.25 0.27 0.76 F 0.25 0.73 0.24 F 0.75 0.77 0.74 F 0.75 0.23 0.26 F 0.75 0.76 0.27 F 0.75 0.24 0.73 F 0.25 0.74 0.77 F 0.25 0.26 0.23 F 0.00 0.50 0.50 F 0.00 0.00 0.00 F 0.50 0.50 0.50 F 0.50 0.00 0.00
mb-mp-gap-000134
P42_12 F (2a) [Li]F.[Li] F (2b) [Li]F.[Li] Th (2c) F[Th](F)(F)(F)(F)F.[F].[F] O (2c) [O].[F].[F].[F].[F].[F].[F].[F].[F] Li (4d) [Li]F.[F].[F].[F].[F].[F] Th (4e) F[Th](F)(F)(F)(F)F.[F].[F].[F] Th (4f) F[Th](F)(F)(F)(F)F.[F].[F].[F] F (8g) F[Th](F)(F)(F)F.F[Th](F)(F)F F (8g) F[Th](F)(F)(F)F.F[Th](F)F.[O] F (8g) F[Th](F)(F)(F)F.[O][Th](F)(F)F F (8g) F[Th]F.[Li]F.F[Th].[F] F (8g) F[Th]F.[Li]F.[F].[F].[F].[Th]
K8O24Si8
K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O
data_KSiO3 _symmetry_space_group_name_H-M Cmce _cell_length_a 11.8 _cell_length_b 10.09 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural KSiO3 _chemical_formula_sum 'K16 Si16 O48' _cell_volume 1340.44 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x+1/2, y, -z+1/2' 8 'x+1/2, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x, -y+1/2, z+1/2' 12 'x, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x, y+1/2, -z+1/2' 16 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 8 0.0 0.18 0.97 1.0 K K1 8 0.25 0.24 0.25 1.0 Si Si2 8 0.0 0.01 0.68 1.0 Si Si3 8 0.2 0.0 0.5 1.0 O O4 16 0.11 0.05 0.39 1.0 O O5 16 0.22 0.12 0.97 1.0 O O6 8 0.0 0.04 0.18 1.0 O O7 8 0.0 0.17 0.71 1.0
data_KSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76 _cell_length_b 7.76 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 98.93 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSiO3 _chemical_formula_sum 'K8 Si8 O24' _cell_volume 670.22 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.49 0.99 0.25 1.0 K K1 1 0.01 0.51 0.75 1.0 K K2 1 0.51 0.01 0.75 1.0 K K3 1 0.99 0.49 0.25 1.0 K K4 1 0.32 0.32 0.47 1.0 K K5 1 0.68 0.68 0.53 1.0 K K6 1 0.18 0.18 0.97 1.0 K K7 1 0.82 0.82 0.03 1.0 Si Si8 1 0.99 0.99 0.32 1.0 Si Si9 1 0.01 0.01 0.68 1.0 Si Si10 1 0.51 0.51 0.82 1.0 Si Si11 1 0.49 0.49 0.18 1.0 Si Si12 1 0.8 0.2 0.5 1.0 Si Si13 1 0.3 0.7 0.0 1.0 Si Si14 1 0.2 0.8 0.5 1.0 Si Si15 1 0.7 0.3 0.0 1.0 O O16 1 0.04 0.04 0.18 1.0 O O17 1 0.96 0.96 0.82 1.0 O O18 1 0.46 0.46 0.68 1.0 O O19 1 0.54 0.54 0.32 1.0 O O20 1 0.94 0.16 0.39 1.0 O O21 1 0.84 0.06 0.61 1.0 O O22 1 0.34 0.56 0.89 1.0 O O23 1 0.44 0.66 0.11 1.0 O O24 1 0.06 0.84 0.61 1.0 O O25 1 0.16 0.94 0.39 1.0 O O26 1 0.66 0.44 0.11 1.0 O O27 1 0.56 0.34 0.89 1.0 O O28 1 0.83 0.83 0.29 1.0 O O29 1 0.17 0.17 0.71 1.0 O O30 1 0.67 0.67 0.79 1.0 O O31 1 0.33 0.33 0.21 1.0 O O32 1 0.6 0.16 0.47 1.0 O O33 1 0.84 0.4 0.53 1.0 O O34 1 0.34 0.9 0.97 1.0 O O35 1 0.1 0.66 0.03 1.0 O O36 1 0.4 0.84 0.53 1.0 O O37 1 0.16 0.6 0.47 1.0 O O38 1 0.66 0.1 0.03 1.0 O O39 1 0.9 0.34 0.97 1.0
K K 1 7.4 K 2 5.9 1 90 K 1 5.9 3 51 2 -180 K 2 4.4 3 48 1 30 K 5 3.7 4 50 1 -60 K 2 3.9 3 41 5 171 K 4 3.9 1 41 6 -171 Si 8 3.6 6 43 4 -94 Si 7 3.6 5 43 2 94 Si 6 3.6 7 18 2 111 Si 5 3.6 8 18 4 -111 Si 3 3.7 4 10 6 -151 Si 12 3.1 1 63 8 -81 Si 2 3.7 1 10 5 -151 Si 12 3.1 4 63 8 81 O 5 4.3 12 69 14 69 O 6 4.3 11 69 9 0 O 11 1.6 5 6 6 0 O 12 1.6 6 6 5 0 O 13 1.7 4 50 20 144 O 13 1.7 21 106 3 37 O 11 1.7 19 111 2 -3 O 12 1.7 14 21 20 -39 O 15 1.7 2 50 23 -104 O 15 1.7 25 106 1 -37 O 12 1.7 16 21 24 -94 O 11 1.7 23 104 19 -120 O 9 1.6 8 52 20 0 O 10 1.6 7 52 19 0 O 11 1.6 19 99 28 122 O 12 1.6 20 99 24 -122 O 13 1.6 5 25 22 75 O 13 1.6 33 104 6 3 O 23 2.8 11 121 31 0 O 14 1.6 24 114 12 70 O 15 1.6 6 25 26 -75 O 15 1.6 37 104 5 -3 O 16 1.6 27 114 12 -70 O 28 2.8 11 121 31 0
K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 7.76 7.76 11.26 90 90 98
K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o - 0 36 o o o 0 25 o o o 0 31 o + o 0 16 o + o 0 23 o o o 0 28 o o o 0 19 o o o 0 38 o + o 0 32 o + o 1 33 - o o 1 39 - o o 1 24 o o o 1 30 - o o 1 17 - o o 1 29 o o o 1 18 o o o 1 37 o o o 1 35 o o + 1 22 o o o 2 36 o - o 2 34 o - o 2 29 o o o 2 18 o o o 2 27 o o o 2 30 o - o 2 17 o - o 2 32 o o o 2 21 o o o 2 38 o o + 3 26 o o o 3 39 o o - 3 33 o o o 3 28 o o o 3 19 o o o 3 31 + o o 3 16 + o o 3 20 o o o 3 35 + o o 3 37 + o o 4 25 o - o 4 20 - o o 4 29 o o o 4 37 o o o 4 32 o o o 4 31 o o o 4 19 o o o 4 18 o o o 5 19 o o o 5 30 o o o 5 18 o o o 5 36 o o o 5 33 o o o 5 28 o o o 5 24 + o o 5 21 o + o 6 29 o o o 6 17 - - o 6 16 o o + 6 39 - o o 6 34 o - o 6 27 o o o 6 22 o o o 6 31 o o + 7 30 o o - 7 26 o o o 7 23 o o o 7 38 o + o 7 35 + o o 7 17 o o - 7 16 + + o 7 28 o o o 8 28 o o o 8 20 o + o 8 25 + o o 8 16 + + o 9 17 - - o 9 21 - o o 9 24 o - o 9 29 o o o 10 18 o o o 10 22 o o o 10 27 o o o 10 30 o o o 11 31 o o o 11 23 o o o 11 26 o o o 11 19 o o o 12 32 o o o 12 20 o o o 12 21 o o o 12 33 o o o 13 35 o o o 13 22 o o - 13 23 o o o 13 34 o o - 14 37 o o o 14 25 o o o 14 24 o o o 14 36 o o o 15 38 o o o 15 27 o o - 15 26 o o o 15 39 o o -
7.8 7.8 11.3 90 90 98 K 0.49 0.99 0.25 K 0.01 0.51 0.75 K 0.51 0.01 0.75 K 0.99 0.49 0.25 K 0.32 0.32 0.47 K 0.68 0.68 0.53 K 0.18 0.18 0.97 K 0.82 0.82 0.03 Si 0.99 0.99 0.32 Si 0.01 0.01 0.68 Si 0.51 0.51 0.82 Si 0.49 0.49 0.18 Si 0.80 0.20 0.50 Si 0.30 0.70 0.00 Si 0.20 0.80 0.50 Si 0.70 0.30 0.00 O 0.04 0.04 0.18 O 0.96 0.96 0.82 O 0.46 0.46 0.68 O 0.54 0.54 0.32 O 0.94 0.16 0.39 O 0.84 0.06 0.61 O 0.34 0.56 0.89 O 0.44 0.66 0.11 O 0.06 0.84 0.61 O 0.16 0.94 0.39 O 0.66 0.44 0.11 O 0.56 0.34 0.89 O 0.83 0.83 0.29 O 0.17 0.17 0.71 O 0.67 0.67 0.79 O 0.33 0.33 0.21 O 0.60 0.16 0.47 O 0.84 0.40 0.53 O 0.34 0.90 0.97 O 0.10 0.66 0.03 O 0.40 0.84 0.53 O 0.16 0.60 0.47 O 0.66 0.10 0.03 O 0.90 0.34 0.97
mb-mp-gap-000138
Cmce Si (4d) [O][Si]([O])([O])[O] K (4e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O] O (4f) O=[Si] O (4f) O=[Si] K (4f) [O][K].[O].[O].[O].[O].[O].[O].[O] Si (4f) [O][Si]([O])([O])[O] O (8g) O=[Si] O (8g) [Si]O[Si]
C4H24Cl4K2N4O8P2Pt2
K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O
data_KPH12PtC2N2(ClO2)2 _symmetry_space_group_name_H-M P-1 _cell_length_a 8.27 _cell_length_b 8.88 _cell_length_c 8.95 _cell_angle_alpha 86.01 _cell_angle_beta 69.65 _cell_angle_gamma 85.82 _symmetry_Int_Tables_number 2 _chemical_formula_structural KPH12PtC2N2(ClO2)2 _chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8' _cell_volume 614.25 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 2 0.42 0.22 0.58 1.0 P P1 2 0.18 0.78 0.27 1.0 H H2 2 0.02 0.5 0.25 1.0 H H3 2 0.04 0.77 0.02 1.0 H H4 2 0.14 0.03 0.68 1.0 H H5 2 0.14 0.2 0.47 1.0 H H6 2 0.19 0.37 0.23 1.0 H H7 2 0.21 0.54 0.41 1.0 H H8 2 0.21 0.79 0.85 1.0 H H9 2 0.23 0.9 0.56 1.0 H H10 2 0.24 0.95 0.04 1.0 H H11 2 0.26 0.09 0.34 1.0 H H12 2 0.38 0.56 0.22 1.0 H H13 2 0.4 0.8 0.01 1.0 Pt Pt14 2 0.22 0.52 0.96 1.0 C C15 2 0.24 0.58 0.28 1.0 C C16 2 0.26 0.83 0.05 1.0 N N17 2 0.16 0.49 0.2 1.0 N N18 2 0.18 0.75 0.97 1.0 Cl Cl19 2 0.27 0.25 0.95 1.0 Cl Cl20 2 0.29 0.55 0.68 1.0 O O21 2 0.01 0.2 0.67 1.0 O O22 2 0.23 0.94 0.66 1.0 O O23 2 0.24 0.2 0.37 1.0 O O24 2 0.28 0.87 0.35 1.0
data_KPH12PtC2N2(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27 _cell_length_b 8.88 _cell_length_c 8.95 _cell_angle_alpha 86.01 _cell_angle_beta 69.65 _cell_angle_gamma 85.82 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPH12PtC2N2(ClO2)2 _chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8' _cell_volume 614.25 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.42 0.22 0.58 1.0 K K1 1 0.58 0.78 0.42 1.0 P P2 1 0.18 0.78 0.27 1.0 P P3 1 0.82 0.22 0.73 1.0 H H4 1 0.21 0.54 0.41 1.0 H H5 1 0.79 0.46 0.59 1.0 H H6 1 0.38 0.56 0.22 1.0 H H7 1 0.62 0.44 0.78 1.0 H H8 1 0.4 0.8 0.01 1.0 H H9 1 0.6 0.2 0.99 1.0 H H10 1 0.24 0.95 0.04 1.0 H H11 1 0.76 0.05 0.96 1.0 H H12 1 0.02 0.5 0.25 1.0 H H13 1 0.98 0.5 0.75 1.0 H H14 1 0.19 0.37 0.23 1.0 H H15 1 0.81 0.63 0.77 1.0 H H16 1 0.14 0.03 0.68 1.0 H H17 1 0.86 0.97 0.32 1.0 H H18 1 0.04 0.77 0.02 1.0 H H19 1 0.96 0.23 0.98 1.0 H H20 1 0.21 0.79 0.85 1.0 H H21 1 0.79 0.21 0.15 1.0 H H22 1 0.14 0.2 0.47 1.0 H H23 1 0.86 0.8 0.53 1.0 H H24 1 0.26 0.09 0.34 1.0 H H25 1 0.74 0.91 0.66 1.0 H H26 1 0.23 0.9 0.56 1.0 H H27 1 0.77 0.1 0.44 1.0 Pt Pt28 1 0.22 0.52 0.96 1.0 Pt Pt29 1 0.78 0.48 0.04 1.0 C C30 1 0.24 0.58 0.28 1.0 C C31 1 0.76 0.42 0.72 1.0 C C32 1 0.26 0.83 0.05 1.0 C C33 1 0.74 0.17 0.95 1.0 N N34 1 0.16 0.49 0.2 1.0 N N35 1 0.84 0.51 0.8 1.0 N N36 1 0.18 0.75 0.97 1.0 N N37 1 0.82 0.25 0.03 1.0 Cl Cl38 1 0.27 0.25 0.95 1.0 Cl Cl39 1 0.73 0.75 0.05 1.0 Cl Cl40 1 0.29 0.55 0.68 1.0 Cl Cl41 1 0.71 0.45 0.32 1.0 O O42 1 0.28 0.87 0.35 1.0 O O43 1 0.72 0.13 0.65 1.0 O O44 1 0.99 0.8 0.33 1.0 O O45 1 0.01 0.2 0.67 1.0 O O46 1 0.24 0.2 0.37 1.0 O O47 1 0.76 0.8 0.63 1.0 O O48 1 0.23 0.94 0.66 1.0 O O49 1 0.77 0.06 0.34 1.0
K K 1 5.2 P 2 3.9 1 82 P 1 3.9 2 82 3 -180 H 3 2.4 1 14 2 -154 H 4 2.4 2 14 1 154 H 5 1.8 3 69 2 -69 H 6 1.8 4 69 1 69 H 3 2.4 7 69 5 -175 H 4 2.4 8 69 6 175 H 9 1.8 3 68 7 174 H 10 1.8 4 68 8 -174 H 5 2.5 3 74 7 -93 H 6 2.5 4 74 8 93 H 13 1.7 5 67 7 61 H 14 1.7 6 67 8 -61 H 1 2.9 15 81 5 118 H 2 2.9 16 81 6 -118 H 11 2.5 3 72 9 94 H 12 2.5 4 72 10 -94 H 2 4.0 8 63 5 74 H 1 4.0 7 63 6 -74 H 17 2.3 15 4 1 127 H 18 2.3 16 4 2 -127 H 23 1.6 15 79 17 -37 H 24 1.6 16 79 18 37 H 21 2.7 2 46 3 -32 H 22 2.7 1 46 4 32 Pt 21 2.6 8 45 10 -22 Pt 22 2.6 7 45 9 22 C 7 1.1 5 36 3 -44 C 8 1.1 6 36 4 44 C 9 1.1 11 36 3 44 C 10 1.1 12 36 4 -44 N 13 1.0 15 37 31 41 N 14 1.0 16 37 32 -41 N 21 1.0 29 49 27 166 N 22 1.0 30 49 28 -166 Cl 29 2.3 10 43 1 54 Cl 30 2.3 9 43 2 -54 Cl 29 2.3 21 65 5 17 Cl 30 2.3 22 65 6 -17 O 3 1.5 27 28 31 -104 O 4 1.5 28 28 32 104 O 24 1.7 18 50 26 -168 O 23 1.7 17 50 25 168 O 25 1.0 23 38 15 36 O 26 1.0 24 38 16 -36 O 27 1.0 21 43 43 -156 O 28 1.0 22 43 44 156
K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 8.27 8.88 8.95 86 69 85
K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 0 46 o o o 0 45 o o o 0 24 o o o 0 22 o o o 0 16 o o o 0 48 o - o 0 26 o - o 0 40 o o o 0 38 o o o 0 49 o o o 0 27 o o o 0 43 o o o 0 41 o o o 1 40 o o o 1 42 o o o 1 48 o o o 1 26 o o o 1 41 o o o 1 39 o o o 1 49 o + o 1 27 o + o 1 47 o o o 1 44 o o o 1 25 o o o 1 23 o o o 1 17 o o o 2 44 - o o 2 30 o o o 2 32 o o o 2 42 o o o 3 43 o o o 3 33 o o o 3 31 o o o 3 45 + o o 4 30 o o o 4 40 o o o 5 31 o o o 5 41 o o o 6 30 o o o 7 31 o o o 8 32 o o o 8 39 o o o 9 33 o o o 9 38 o o o 10 32 o o o 10 38 o + - 11 33 o o o 11 39 o - + 12 34 o o o 12 28 o o - 12 41 - o o 13 35 o o o 13 29 o o + 13 40 + o o 14 34 o o o 14 28 o o - 14 38 o o - 15 35 o o o 15 29 o o + 15 39 o o + 16 48 o - o 16 45 o o o 17 49 o + o 17 44 o o o 18 36 o o - 18 28 o o - 18 39 - o o 19 37 o o + 19 29 o o + 19 38 + o o 20 36 o o o 20 28 o o o 20 40 o o o 21 37 o o o 21 29 o o o 21 41 o o o 22 46 o o o 22 45 o o o 23 47 o o o 23 44 o o o 24 46 o o o 25 47 o o o 26 48 o o o 26 42 o o o 27 49 o o o 27 43 o o o 28 34 o o + 28 36 o o o 28 38 o o o 28 40 o o o 29 41 o o o 29 39 o o o 29 37 o o o 29 35 o o -
8.3 8.9 9.0 86 69 85 K 0.42 0.22 0.58 K 0.58 0.78 0.42 P 0.18 0.78 0.27 P 0.82 0.22 0.73 H 0.21 0.54 0.41 H 0.79 0.46 0.59 H 0.38 0.56 0.22 H 0.62 0.44 0.78 H 0.40 0.80 0.01 H 0.60 0.20 0.99 H 0.24 0.95 0.04 H 0.76 0.05 0.96 H 0.02 0.50 0.25 H 0.98 0.50 0.75 H 0.19 0.37 0.23 H 0.81 0.63 0.77 H 0.14 0.03 0.68 H 0.86 0.97 0.32 H 0.04 0.77 0.02 H 0.96 0.23 0.98 H 0.21 0.79 0.85 H 0.79 0.21 0.15 H 0.14 0.20 0.47 H 0.86 0.80 0.53 H 0.26 0.09 0.34 H 0.74 0.91 0.66 H 0.23 0.90 0.56 H 0.77 0.10 0.44 Pt 0.22 0.52 0.96 Pt 0.78 0.48 0.04 C 0.24 0.58 0.28 C 0.76 0.42 0.72 C 0.26 0.83 0.05 C 0.74 0.17 0.95 N 0.16 0.49 0.20 N 0.84 0.51 0.80 N 0.18 0.75 0.97 N 0.82 0.25 0.03 Cl 0.27 0.25 0.95 Cl 0.73 0.75 0.05 Cl 0.29 0.55 0.68 Cl 0.71 0.45 0.32 O 0.28 0.87 0.35 O 0.72 0.13 0.65 O 0.99 0.80 0.33 O 0.01 0.20 0.67 O 0.24 0.20 0.37 O 0.76 0.80 0.63 O 0.23 0.94 0.66 O 0.77 0.06 0.34
mb-mp-gap-000142
P-1 O (2i) O O (2i) O C (2i) [CH2][N] C (2i) [CH2][N] H (2i) [CH] H (2i) [CH] H (2i) [CH] H (2i) [CH] P (2i) [C]P(=O)([O])[C] O (2i) [H].[H].O=[P] O (2i) [H].[H].O=[P] Cl (2i) [H].[H].[H].[H].Cl[Pt].[K] Cl (2i) [H].[H].[H].[H].Cl[Pt].[K] K (2i) [H].[O][K].[O].[Cl].[Cl].[Cl].[OH].[OH].[OH] N (2i) [NH2] N (2i) [NH2] H (2i) [NH] H (2i) [NH] H (2i) [NH] H (2i) [NH] Pt (2i) [N][Pt](Cl)(Cl)[N] H (2i) [OH] H (2i) [OH] H (2i) [OH] H (2i) [OH]
Cu20O56Si16
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Cu5(Si2O7)2 _symmetry_space_group_name_H-M Pbca _cell_length_a 5.57 _cell_length_b 20.02 _cell_length_c 9.48 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 61 _chemical_formula_structural Cu5(Si2O7)2 _chemical_formula_sum 'Cu20 Si16 O56' _cell_volume 1057.44 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z' 6 '-x+1/2, y+1/2, z' 7 '-x, y+1/2, -z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 8 0.03 0.5 0.68 1.0 Si Si1 8 0.08 0.64 0.44 1.0 Si Si2 8 0.08 0.65 0.91 1.0 Cu Cu3 8 0.18 0.24 0.25 1.0 Cu Cu4 4 0.0 0.0 0.5 1.0 O O5 8 0.07 0.67 0.28 1.0 O O6 8 0.07 0.7 0.77 1.0 O O7 8 0.1 0.57 0.86 1.0 O O8 8 0.1 0.56 0.46 1.0 O O9 8 0.15 0.53 0.16 1.0 O O10 8 0.17 0.17 0.51 1.0 O O11 8 0.17 0.17 0.99 1.0
data_Cu5(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57 _cell_length_b 9.48 _cell_length_c 20.02 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu5(Si2O7)2 _chemical_formula_sum 'Cu20 Si16 O56' _cell_volume 1057.44 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.82 0.75 0.24 1.0 Cu Cu1 1 0.68 0.25 0.76 1.0 Cu Cu2 1 0.32 0.25 0.26 1.0 Cu Cu3 1 0.18 0.75 0.74 1.0 Cu Cu4 1 0.18 0.25 0.76 1.0 Cu Cu5 1 0.32 0.75 0.24 1.0 Cu Cu6 1 0.68 0.75 0.74 1.0 Cu Cu7 1 0.82 0.25 0.26 1.0 Cu Cu8 1 0.47 0.68 1.0 1.0 Cu Cu9 1 0.03 0.18 0.0 1.0 Cu Cu10 1 0.97 0.32 0.5 1.0 Cu Cu11 1 0.53 0.82 0.5 1.0 Cu Cu12 1 0.53 0.32 0.0 1.0 Cu Cu13 1 0.97 0.82 1.0 1.0 Cu Cu14 1 0.03 0.68 0.5 1.0 Cu Cu15 1 0.47 0.18 0.5 1.0 Cu Cu16 1 0.5 0.0 0.0 1.0 Cu Cu17 1 0.0 0.5 0.0 1.0 Cu Cu18 1 0.0 0.0 0.5 1.0 Cu Cu19 1 0.5 0.5 0.5 1.0 Si Si20 1 0.08 0.94 0.14 1.0 Si Si21 1 0.42 0.44 0.86 1.0 Si Si22 1 0.58 0.06 0.36 1.0 Si Si23 1 0.92 0.56 0.64 1.0 Si Si24 1 0.92 0.06 0.86 1.0 Si Si25 1 0.58 0.56 0.14 1.0 Si Si26 1 0.42 0.94 0.64 1.0 Si Si27 1 0.08 0.44 0.36 1.0 Si Si28 1 0.58 0.09 0.15 1.0 Si Si29 1 0.92 0.59 0.85 1.0 Si Si30 1 0.08 0.91 0.35 1.0 Si Si31 1 0.42 0.41 0.65 1.0 Si Si32 1 0.42 0.91 0.85 1.0 Si Si33 1 0.08 0.41 0.15 1.0 Si Si34 1 0.92 0.09 0.65 1.0 Si Si35 1 0.58 0.59 0.35 1.0 O O36 1 0.07 0.78 0.17 1.0 O O37 1 0.43 0.28 0.83 1.0 O O38 1 0.57 0.22 0.33 1.0 O O39 1 0.93 0.72 0.67 1.0 O O40 1 0.93 0.22 0.83 1.0 O O41 1 0.57 0.72 0.17 1.0 O O42 1 0.43 0.78 0.67 1.0 O O43 1 0.07 0.28 0.33 1.0 O O44 1 0.1 0.96 0.06 1.0 O O45 1 0.4 0.46 0.94 1.0 O O46 1 0.6 0.04 0.44 1.0 O O47 1 0.9 0.54 0.56 1.0 O O48 1 0.9 0.04 0.94 1.0 O O49 1 0.6 0.54 0.06 1.0 O O50 1 0.4 0.96 0.56 1.0 O O51 1 0.1 0.46 0.44 1.0 O O52 1 0.33 0.01 0.17 1.0 O O53 1 0.17 0.51 0.83 1.0 O O54 1 0.83 0.99 0.33 1.0 O O55 1 0.67 0.49 0.67 1.0 O O56 1 0.67 0.99 0.83 1.0 O O57 1 0.83 0.49 0.17 1.0 O O58 1 0.17 0.01 0.67 1.0 O O59 1 0.33 0.51 0.33 1.0 O O60 1 0.83 0.01 0.17 1.0 O O61 1 0.67 0.51 0.83 1.0 O O62 1 0.33 0.99 0.33 1.0 O O63 1 0.17 0.49 0.67 1.0 O O64 1 0.17 0.99 0.83 1.0 O O65 1 0.33 0.49 0.17 1.0 O O66 1 0.67 0.01 0.67 1.0 O O67 1 0.83 0.51 0.33 1.0 O O68 1 0.57 0.23 0.2 1.0 O O69 1 0.93 0.73 0.8 1.0 O O70 1 0.07 0.77 0.3 1.0 O O71 1 0.43 0.27 0.7 1.0 O O72 1 0.43 0.77 0.8 1.0 O O73 1 0.07 0.27 0.2 1.0 O O74 1 0.93 0.23 0.7 1.0 O O75 1 0.57 0.73 0.3 1.0 O O76 1 0.6 0.14 0.07 1.0 O O77 1 0.9 0.64 0.93 1.0 O O78 1 0.1 0.86 0.43 1.0 O O79 1 0.4 0.36 0.57 1.0 O O80 1 0.4 0.86 0.93 1.0 O O81 1 0.1 0.36 0.07 1.0 O O82 1 0.9 0.14 0.57 1.0 O O83 1 0.6 0.64 0.43 1.0 O O84 1 0.35 0.16 0.97 1.0 O O85 1 0.15 0.66 0.03 1.0 O O86 1 0.85 0.84 0.53 1.0 O O87 1 0.65 0.34 0.47 1.0 O O88 1 0.65 0.84 0.03 1.0 O O89 1 0.85 0.34 0.97 1.0 O O90 1 0.15 0.16 0.47 1.0 O O91 1 0.35 0.66 0.53 1.0
Cu Cu 1 11.6 Cu 1 5.6 2 61 Cu 2 5.5 3 78 1 60 Cu 2 2.8 4 61 3 -83 Cu 1 2.8 3 59 4 -76 Cu 4 2.8 2 61 5 -180 Cu 3 2.8 1 59 6 -180 Cu 7 5.4 4 77 2 -76 Cu 3 5.5 8 107 6 89 Cu 8 4.9 2 16 3 155 Cu 7 4.9 4 80 11 49 Cu 10 3.1 3 72 8 -25 Cu 9 3.1 7 76 4 -156 Cu 12 3.1 4 67 6 -2 Cu 11 3.1 3 54 8 -151 Cu 13 3.0 10 62 3 90 Cu 10 3.0 13 68 17 -177 Cu 16 3.1 3 84 5 61 Cu 16 3.0 12 0 15 91 Si 6 3.0 1 116 18 -70 Si 5 3.0 2 62 9 2 Si 8 3.0 3 62 16 35 Si 7 3.0 11 12 20 -157 Si 2 3.0 22 99 5 -114 Si 1 3.0 6 62 13 -2 Si 4 3.0 7 62 12 -35 Si 3 3.0 15 12 20 157 Si 8 3.1 3 64 17 -9 Si 7 3.1 22 48 14 41 Si 6 3.1 15 38 12 -84 Si 5 3.1 2 64 20 -9 Si 4 3.1 7 64 9 40 Si 3 3.1 18 12 26 103 Si 2 3.1 11 38 16 84 Si 1 3.1 6 64 20 9 O 21 1.7 6 36 34 23 O 22 1.7 2 36 5 44 O 23 1.7 3 36 8 44 O 24 1.7 7 36 27 75 O 25 1.7 2 36 38 -103 O 26 1.7 6 36 1 -44 O 27 1.7 7 36 4 -44 O 28 1.7 3 36 39 -103 O 21 1.6 37 120 42 82 O 22 1.6 9 35 38 25 O 23 1.6 16 33 39 156 O 24 1.6 11 35 20 -48 O 25 1.6 41 120 38 -82 O 26 1.6 13 35 42 -25 O 27 1.6 12 33 43 -156 O 28 1.6 15 35 20 48 O 29 1.6 3 70 17 -61 O 22 1.7 38 103 46 -116 O 1 3.0 12 46 36 179 O 32 1.6 24 18 40 -54 O 33 1.6 7 70 43 -117 O 26 1.7 42 103 50 116 O 5 3.0 19 27 16 -105 O 36 1.6 28 18 44 54 O 29 1.6 53 114 8 81 O 30 1.6 22 19 38 54 O 31 1.6 55 21 6 -101 O 32 1.6 4 37 56 -178 O 33 1.6 57 114 4 -81 O 34 1.6 26 19 42 -54 O 35 1.6 59 21 2 101 O 36 1.6 8 37 60 178 O 29 1.7 8 32 3 37 O 30 1.7 7 32 40 66 O 31 1.7 6 32 37 66 O 32 1.7 5 32 2 37 O 33 1.7 4 32 7 -37 O 34 1.7 3 32 44 -66 O 35 1.7 2 32 41 -66 O 36 1.7 1 32 6 -37 O 29 1.6 17 33 13 -19 O 30 1.6 14 23 62 -53 O 31 1.6 15 23 63 -53 O 32 1.6 20 33 16 -19 O 33 1.6 9 23 65 53 O 34 1.6 18 33 10 19 O 35 1.6 11 23 67 53 O 36 1.6 20 33 12 19 O 46 2.9 38 64 49 -48 O 18 1.9 50 51 45 -1 O 12 1.9 51 92 48 -49 O 20 1.9 16 38 11 36 O 50 2.9 42 64 86 72 O 46 2.8 49 32 78 -25 O 19 1.9 16 34 47 -103 O 20 1.9 12 38 15 -36
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.57 9.48 20.02 90 90 90
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 41 o o o 0 75 o o o 0 36 + o o 0 70 + o o 1 71 o o o 1 37 o o o 1 74 o o o 1 40 o o o 2 73 o o o 2 43 o o o 2 68 o o o 2 38 o o o 3 39 - o o 3 69 - o o 3 42 o o o 3 72 o o o 4 74 - o o 4 40 - o o 4 71 o o o 4 37 o o o 5 36 o o o 5 70 o o o 5 41 o o o 5 75 o o o 6 42 o o o 6 72 o o o 6 39 o o o 6 69 o o o 7 68 o o o 7 38 o o o 7 73 + o o 7 43 + o o 8 85 o o + 8 80 o o o 8 49 o o + 8 88 o o + 9 48 - o - 9 89 - o - 9 84 o o - 9 81 o o o 10 82 o o o 10 87 o o o 10 90 + o o 10 51 + o o 11 91 o o o 11 50 o o o 11 83 o o o 11 86 o o o 12 84 o o - 12 45 o o - 12 76 o o o 12 89 o o - 13 77 o o o 13 88 o o + 13 85 + o + 13 44 + o + 14 47 - o o 14 86 - o o 14 91 o o o 14 78 o o o 15 90 o o o 15 79 o o o 15 46 o o o 15 87 o o o 16 80 o - - 16 84 o o - 16 88 o - o 16 76 o o o 17 89 - o - 17 77 - o - 17 81 o o o 17 85 o o o 18 86 - - o 18 82 - o o 18 78 o - o 18 90 o o o 19 79 o o o 19 91 o o o 19 87 o o o 19 83 o o o 20 36 o o o 20 60 - + o 20 44 o o o 20 52 o + o 21 53 o o o 21 45 o o o 21 37 o o o 21 61 o o o 22 62 o - o 22 38 o o o 22 54 o - o 22 46 o o o 23 47 o o o 23 55 o o o 23 63 + o o 23 39 o o o 24 56 o - o 24 48 o o o 24 64 + - o 24 40 o o o 25 65 o o o 25 41 o o o 25 49 o o o 25 57 o o o 26 50 o o o 26 58 o + o 26 42 o o o 26 66 o + o 27 43 o o o 27 67 - o o 27 59 o o o 27 51 o o o 28 52 o o o 28 68 o o o 28 60 o o o 28 76 o o o 29 61 o o o 29 77 o o o 29 53 + o o 29 69 o o o 30 70 o o o 30 54 - o o 30 78 o o o 30 62 o o o 31 79 o o o 31 63 o o o 31 71 o o o 31 55 o o o 32 80 o o o 32 64 o o o 32 72 o o o 32 56 o o o 33 73 o o o 33 57 - o o 33 81 o o o 33 65 o o o 34 66 o o o 34 82 o o o 34 58 + o o 34 74 o o o 35 59 o o o 35 75 o o o 35 67 o o o 35 83 o o o
5.6 9.5 20.0 90 90 90 Cu 0.82 0.75 0.24 Cu 0.68 0.25 0.76 Cu 0.32 0.25 0.26 Cu 0.18 0.75 0.74 Cu 0.18 0.25 0.76 Cu 0.32 0.75 0.24 Cu 0.68 0.75 0.74 Cu 0.82 0.25 0.26 Cu 0.47 0.68 1.00 Cu 0.03 0.18 0.00 Cu 0.97 0.32 0.50 Cu 0.53 0.82 0.50 Cu 0.53 0.32 0.00 Cu 0.97 0.82 1.00 Cu 0.03 0.68 0.50 Cu 0.47 0.18 0.50 Cu 0.50 0.00 0.00 Cu 0.00 0.50 0.00 Cu 0.00 0.00 0.50 Cu 0.50 0.50 0.50 Si 0.08 0.94 0.14 Si 0.42 0.44 0.86 Si 0.58 0.06 0.36 Si 0.92 0.56 0.64 Si 0.92 0.06 0.86 Si 0.58 0.56 0.14 Si 0.42 0.94 0.64 Si 0.08 0.44 0.36 Si 0.58 0.09 0.15 Si 0.92 0.59 0.85 Si 0.08 0.91 0.35 Si 0.42 0.41 0.65 Si 0.42 0.91 0.85 Si 0.08 0.41 0.15 Si 0.92 0.09 0.65 Si 0.58 0.59 0.35 O 0.07 0.78 0.17 O 0.43 0.28 0.83 O 0.57 0.22 0.33 O 0.93 0.72 0.67 O 0.93 0.22 0.83 O 0.57 0.72 0.17 O 0.43 0.78 0.67 O 0.07 0.28 0.33 O 0.10 0.96 0.06 O 0.40 0.46 0.94 O 0.60 0.04 0.44 O 0.90 0.54 0.56 O 0.90 0.04 0.94 O 0.60 0.54 0.06 O 0.40 0.96 0.56 O 0.10 0.46 0.44 O 0.33 0.01 0.17 O 0.17 0.51 0.83 O 0.83 0.99 0.33 O 0.67 0.49 0.67 O 0.67 0.99 0.83 O 0.83 0.49 0.17 O 0.17 0.01 0.67 O 0.33 0.51 0.33 O 0.83 0.01 0.17 O 0.67 0.51 0.83 O 0.33 0.99 0.33 O 0.17 0.49 0.67 O 0.17 0.99 0.83 O 0.33 0.49 0.17 O 0.67 0.01 0.67 O 0.83 0.51 0.33 O 0.57 0.23 0.20 O 0.93 0.73 0.80 O 0.07 0.77 0.30 O 0.43 0.27 0.70 O 0.43 0.77 0.80 O 0.07 0.27 0.20 O 0.93 0.23 0.70 O 0.57 0.73 0.30 O 0.60 0.14 0.07 O 0.90 0.64 0.93 O 0.10 0.86 0.43 O 0.40 0.36 0.57 O 0.40 0.86 0.93 O 0.10 0.36 0.07 O 0.90 0.14 0.57 O 0.60 0.64 0.43 O 0.35 0.16 0.97 O 0.15 0.66 0.03 O 0.85 0.84 0.53 O 0.65 0.34 0.47 O 0.65 0.84 0.03 O 0.85 0.34 0.97 O 0.15 0.16 0.47 O 0.35 0.66 0.53
mb-mp-gap-000148
Pbca Cu (4b) [O][Cu]([O])([O])[O].[O].[O] O (8c) [Cu]O[Cu].[Cu] Cu (8c) [O][Cu]([O])([O])([O])[O] Cu (8c) [O][Cu]([O])([O])[O] Si (8c) [O][Si]([O])([O])[O] Si (8c) [O][Si]([O])([O])[O] O (8c) [Si]O[Cu] O (8c) [Si]O[Cu].[Cu] O (8c) [Si]O[Cu].[Cu] O (8c) [Si]O[Cu][Cu] O (8c) [Si]O[Si] O (8c) [Si]O[Si]
S36Sb16Sm12
Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
data_Sm3Sb4S9 _symmetry_space_group_name_H-M Pnma _cell_length_a 15.86 _cell_length_b 3.85 _cell_length_c 24.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural Sm3Sb4S9 _chemical_formula_sum 'Sm12 Sb16 S36' _cell_volume 1501.79 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 4 0.04 0.25 0.27 1.0 Sm Sm1 4 0.13 0.25 0.44 1.0 Sm Sm2 4 0.17 0.75 0.82 1.0 Sb Sb3 4 0.04 0.75 0.09 1.0 Sb Sb4 4 0.1 0.25 0.6 1.0 Sb Sb5 4 0.15 0.25 1.0 1.0 Sb Sb6 4 0.23 0.75 0.18 1.0 S S7 4 0.05 0.75 0.36 1.0 S S8 4 0.05 0.25 0.79 1.0 S S9 4 0.06 0.75 0.53 1.0 S S10 4 0.07 0.75 0.92 1.0 S S11 4 0.13 0.25 0.16 1.0 S S12 4 0.13 0.75 0.69 1.0 S S13 4 0.2 0.75 0.27 1.0 S S14 4 0.25 0.75 0.4 1.0 S S15 4 0.25 0.25 0.52 1.0
data_Sm3Sb4S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85 _cell_length_b 15.86 _cell_length_c 24.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Sb4S9 _chemical_formula_sum 'Sm12 Sb16 S36' _cell_volume 1501.79 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.75 0.37 0.06 1.0 Sm Sm1 1 0.75 0.87 0.44 1.0 Sm Sm2 1 0.25 0.63 0.94 1.0 Sm Sm3 1 0.25 0.13 0.56 1.0 Sm Sm4 1 0.75 0.17 0.18 1.0 Sm Sm5 1 0.75 0.67 0.32 1.0 Sm Sm6 1 0.25 0.83 0.82 1.0 Sm Sm7 1 0.25 0.33 0.68 1.0 Sm Sm8 1 0.75 0.46 0.23 1.0 Sm Sm9 1 0.75 0.96 0.27 1.0 Sm Sm10 1 0.25 0.54 0.77 1.0 Sm Sm11 1 0.25 0.04 0.73 1.0 Sb Sb12 1 0.75 0.35 0.5 1.0 Sb Sb13 1 0.75 0.85 1.0 1.0 Sb Sb14 1 0.25 0.65 0.5 1.0 Sb Sb15 1 0.25 0.15 0.0 1.0 Sb Sb16 1 0.75 0.04 0.91 1.0 Sb Sb17 1 0.75 0.54 0.59 1.0 Sb Sb18 1 0.25 0.96 0.09 1.0 Sb Sb19 1 0.25 0.46 0.41 1.0 Sb Sb20 1 0.75 0.4 0.9 1.0 Sb Sb21 1 0.75 0.9 0.6 1.0 Sb Sb22 1 0.25 0.6 0.1 1.0 Sb Sb23 1 0.25 0.1 0.4 1.0 Sb Sb24 1 0.75 0.23 0.82 1.0 Sb Sb25 1 0.75 0.73 0.68 1.0 Sb Sb26 1 0.25 0.77 0.18 1.0 Sb Sb27 1 0.25 0.27 0.32 1.0 S S28 1 0.75 0.25 0.6 1.0 S S29 1 0.75 0.75 0.9 1.0 S S30 1 0.25 0.75 0.4 1.0 S S31 1 0.25 0.25 0.1 1.0 S S32 1 0.75 0.05 0.64 1.0 S S33 1 0.75 0.55 0.86 1.0 S S34 1 0.25 0.95 0.36 1.0 S S35 1 0.25 0.45 0.14 1.0 S S36 1 0.75 0.45 0.71 1.0 S S37 1 0.75 0.95 0.79 1.0 S S38 1 0.25 0.55 0.29 1.0 S S39 1 0.25 0.05 0.21 1.0 S S40 1 0.75 0.2 0.73 1.0 S S41 1 0.75 0.7 0.77 1.0 S S42 1 0.25 0.8 0.27 1.0 S S43 1 0.25 0.3 0.23 1.0 S S44 1 0.75 0.07 0.08 1.0 S S45 1 0.75 0.57 0.42 1.0 S S46 1 0.25 0.93 0.92 1.0 S S47 1 0.25 0.43 0.58 1.0 S S48 1 0.75 0.06 0.47 1.0 S S49 1 0.75 0.56 0.03 1.0 S S50 1 0.25 0.94 0.53 1.0 S S51 1 0.25 0.44 0.97 1.0 S S52 1 0.75 0.25 0.98 1.0 S S53 1 0.75 0.75 0.52 1.0 S S54 1 0.25 0.75 0.02 1.0 S S55 1 0.25 0.25 0.48 1.0 S S56 1 0.75 0.13 0.31 1.0 S S57 1 0.75 0.63 0.19 1.0 S S58 1 0.25 0.87 0.69 1.0 S S59 1 0.25 0.37 0.81 1.0 S S60 1 0.75 0.37 0.34 1.0 S S61 1 0.75 0.87 0.16 1.0 S S62 1 0.25 0.63 0.66 1.0 S S63 1 0.25 0.13 0.84 1.0
Sm Sm 1 12.1 Sm 2 13.0 1 121 Sm 3 12.1 2 59 1 0 Sm 1 4.2 4 32 2 161 Sm 2 4.2 1 7 5 0 Sm 3 4.2 2 32 6 -162 Sm 4 4.2 3 7 7 0 Sm 6 4.1 1 20 5 0 Sm 2 4.4 6 67 9 -180 Sm 8 4.1 3 20 7 0 Sm 4 4.4 8 67 11 180 Sb 4 4.3 8 68 6 18 Sb 3 4.3 7 68 11 151 Sb 2 4.3 6 68 13 -29 Sb 1 4.3 5 68 9 -151 Sb 12 4.8 8 105 11 -24 Sb 15 3.3 13 47 8 52 Sb 10 4.8 6 105 9 24 Sb 13 3.3 15 47 6 -52 Sb 3 4.3 11 60 17 19 Sb 2 4.1 15 74 18 -56 Sb 1 4.3 9 60 19 -19 Sb 4 4.1 13 74 20 56 Sb 21 3.1 17 39 12 -24 Sb 22 3.1 18 39 11 24 Sb 23 3.1 19 39 10 24 Sb 24 3.1 20 39 9 -24 S 4 2.8 8 45 13 46 S 3 2.8 7 45 14 -46 S 2 2.8 6 45 15 -46 S 1 2.8 5 45 16 46 S 4 3.0 12 43 29 65 S 21 2.5 3 43 11 50 S 2 3.0 10 43 31 -65 S 23 2.5 1 43 9 -50 S 11 2.8 8 45 18 -49 S 7 2.9 30 91 26 -74 S 9 2.8 6 45 20 49 S 5 2.9 32 91 28 74 S 25 2.5 8 42 29 -17 S 26 2.5 7 42 30 17 S 27 2.5 6 42 31 17 S 28 2.5 5 42 32 -17 S 16 3.0 5 36 32 179 S 20 2.6 15 53 6 40 S 14 3.0 7 36 30 -179 S 18 2.6 13 53 8 -40 S 24 2.7 4 53 33 -12 S 23 2.7 1 44 36 173 S 22 2.7 2 53 35 12 S 21 2.7 3 44 34 -173 S 21 3.0 52 79 17 -27 S 15 2.6 2 39 22 -35 S 23 3.0 50 79 19 27 S 13 2.6 4 39 24 35 S 28 2.9 24 58 5 -25 S 9 2.9 27 21 23 93 S 26 2.9 22 58 7 25 S 11 2.9 25 21 21 -93 S 28 2.6 9 41 20 -51 S 27 2.6 10 41 19 51 S 26 2.6 11 41 18 51 S 25 2.6 12 41 17 -51
Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.85 15.86 24.59 90 90 90
Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 31 o o o 0 31 + o o 0 51 o o - 0 51 + o - 0 35 o o o 0 35 + o o 0 52 o o - 0 49 o o o 1 30 o o o 1 30 + o o 1 34 o o o 1 34 + o o 1 50 o o o 1 50 + o o 1 53 o o o 1 48 o + o 2 33 - o o 2 33 o o o 2 49 - o + 2 49 o o + 2 29 - o o 2 29 o o o 2 51 o o o 2 54 o o + 3 48 - o o 3 48 o o o 3 32 - o o 3 32 o o o 3 28 - o o 3 28 o o o 3 50 o - o 3 55 o o o 4 39 o o o 4 39 + o o 4 31 o o o 4 31 + o o 4 43 o o o 4 43 + o o 4 44 o o o 4 56 o o o 5 38 o o o 5 38 + o o 5 42 o o o 5 42 + o o 5 30 o o o 5 30 + o o 5 57 o o o 5 45 o o o 6 41 - o o 6 41 o o o 6 29 - o o 6 29 o o o 6 37 - o o 6 37 o o o 6 58 o o o 6 46 o o o 7 28 - o o 7 28 o o o 7 40 - o o 7 40 o o o 7 36 - o o 7 36 o o o 7 47 o o o 7 59 o o o 8 43 o o o 8 43 + o o 8 35 o o o 8 35 + o o 8 38 o o o 8 38 + o o 8 60 o o o 8 57 o o o 9 42 o o o 9 42 + o o 9 34 o o o 9 34 + o o 9 39 o + o 9 39 + + o 9 61 o o o 9 56 o + o 10 36 - o o 10 36 o o o 10 41 - o o 10 41 o o o 10 33 - o o 10 33 o o o 10 59 o o o 10 62 o o o 11 37 - - o 11 37 o - o 11 40 - o o 11 40 o o o 11 32 - o o 11 32 o o o 11 58 o - o 11 63 o o o 12 55 o o o 12 55 + o o 12 47 o o o 12 47 + o o 12 28 o o o 13 54 o o + 13 54 + o + 13 46 o o o 13 46 + o o 13 29 o o o 14 45 - o o 14 45 o o o 14 53 - o o 14 53 o o o 14 30 o o o 15 44 - o o 15 44 o o o 15 52 - o - 15 52 o o - 15 31 o o o 16 46 o - o 16 46 + - o 16 63 o o o 16 63 + o o 16 37 o - o 17 47 o o o 17 47 + o o 17 62 o o o 17 62 + o o 17 36 o o o 18 61 - o o 18 61 o o o 18 44 - + o 18 44 o + o 18 39 o + o 19 60 - o o 19 60 o o o 19 45 - o o 19 45 o o o 19 38 o o o 20 59 o o o 20 59 + o o 20 51 o o o 20 51 + o o 20 24 o o o 20 52 o o o 20 33 o o o 21 58 o o o 21 58 + o o 21 50 o o o 21 50 + o o 21 53 o o o 21 25 o o o 21 32 o + o 22 49 - o o 22 49 o o o 22 57 - o o 22 57 o o o 22 35 o o o 22 54 o o o 22 26 o o o 23 48 - o o 23 48 o o o 23 56 - o o 23 56 o o o 23 34 o - o 23 27 o o o 23 55 o o o 24 63 o o o 24 63 + o o 24 59 o o o 24 59 + o o 24 40 o o o 25 62 o o o 25 62 + o o 25 58 o o o 25 58 + o o 25 41 o o o 26 57 - o o 26 57 o o o 26 61 - o o 26 61 o o o 26 42 o o o 27 56 - o o 27 56 o o o 27 60 - o o 27 60 o o o 27 43 o o o 28 40 o o o 28 32 o o o 29 41 o o o 29 33 o o o 30 42 o o o 30 34 o o o 31 43 o o o 31 35 o o o 32 40 o o o 33 41 o o o 34 42 o o o 35 43 o o o 36 59 o o o 36 59 + o o 37 58 o o o 37 58 + o o 38 57 - o o 38 57 o o o 39 56 - o o 39 56 o o o 48 50 o - o 48 50 + - o 49 51 o o - 49 51 + o -
3.8 15.9 24.6 90 90 90 Sm 0.75 0.37 0.06 Sm 0.75 0.87 0.44 Sm 0.25 0.63 0.94 Sm 0.25 0.13 0.56 Sm 0.75 0.17 0.18 Sm 0.75 0.67 0.32 Sm 0.25 0.83 0.82 Sm 0.25 0.33 0.68 Sm 0.75 0.46 0.23 Sm 0.75 0.96 0.27 Sm 0.25 0.54 0.77 Sm 0.25 0.04 0.73 Sb 0.75 0.35 0.50 Sb 0.75 0.85 1.00 Sb 0.25 0.65 0.50 Sb 0.25 0.15 0.00 Sb 0.75 0.04 0.91 Sb 0.75 0.54 0.59 Sb 0.25 0.96 0.09 Sb 0.25 0.46 0.41 Sb 0.75 0.40 0.90 Sb 0.75 0.90 0.60 Sb 0.25 0.60 0.10 Sb 0.25 0.10 0.40 Sb 0.75 0.23 0.82 Sb 0.75 0.73 0.68 Sb 0.25 0.77 0.18 Sb 0.25 0.27 0.32 S 0.75 0.25 0.60 S 0.75 0.75 0.90 S 0.25 0.75 0.40 S 0.25 0.25 0.10 S 0.75 0.05 0.64 S 0.75 0.55 0.86 S 0.25 0.95 0.36 S 0.25 0.45 0.14 S 0.75 0.45 0.71 S 0.75 0.95 0.79 S 0.25 0.55 0.29 S 0.25 0.05 0.21 S 0.75 0.20 0.73 S 0.75 0.70 0.77 S 0.25 0.80 0.27 S 0.25 0.30 0.23 S 0.75 0.07 0.08 S 0.75 0.57 0.42 S 0.25 0.93 0.92 S 0.25 0.43 0.58 S 0.75 0.06 0.47 S 0.75 0.56 0.03 S 0.25 0.94 0.53 S 0.25 0.44 0.97 S 0.75 0.25 0.98 S 0.75 0.75 0.52 S 0.25 0.75 0.02 S 0.25 0.25 0.48 S 0.75 0.13 0.31 S 0.75 0.63 0.19 S 0.25 0.87 0.69 S 0.25 0.37 0.81 S 0.75 0.37 0.34 S 0.75 0.87 0.16 S 0.25 0.63 0.66 S 0.25 0.13 0.84
mb-mp-gap-000150
Pnma S (4c) S1[Sm]2S[Sm]1S2.[Sb][Sb].[Sb][Sb] Sb (4c) [S][Sb]([S])[S].[S].[S].[S].[Sb] Sb (4c) [S][Sb]([S])[S].[S].[S].[Sb] Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb] Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb] S (4c) [S][Sm@]12S[Sm@@]2(S21[Sm]1[Sm]2S1)[S].[Sb] S (4c) [S][Sm@]12S[Sm]3[S@]42[Sm@]1([S])S[Sm]34.[Sb] Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S] Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S] Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S] S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb] S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb] S (4c) [Sb][S]([Sm])[Sb].[Sb] S (4c) [Sb][S]12([Sb])[Sm]3S[Sm]2[Sm]1S3 S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1 S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1
AsSeU2
U U As Se
data_U2AsSe _symmetry_space_group_name_H-M P4/mmm _cell_length_a 3.52 _cell_length_b 3.52 _cell_length_c 7.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural U2AsSe _chemical_formula_sum 'U2 As1 Se1' _cell_volume 88.15 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 2 0.5 0.5 0.24 1.0 As As1 1 0.0 0.0 0.0 1.0 Se Se2 1 0.0 0.0 0.5 1.0
data_U2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52 _cell_length_b 3.52 _cell_length_c 7.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2AsSe _chemical_formula_sum 'U2 As1 Se1' _cell_volume 88.15 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.5 0.5 0.24 1.0 U U1 1 0.5 0.5 0.76 1.0 As As2 1 0.0 0.0 0.0 1.0 Se Se3 1 0.0 0.0 0.5 1.0
U U 1 3.7 As 1 3.0 2 125 Se 1 3.1 2 54 3 0
U U As Se 3.52 3.52 7.13 90 90 90
U U As Se 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 3 3 + o o 3 3 o + o
3.5 3.5 7.1 90 90 90 U 0.50 0.50 0.24 U 0.50 0.50 0.76 As 0.00 0.00 0.00 Se 0.00 0.00 0.50
mb-mp-gap-000169
P4/mmm As (1a) [Se]1[U]2345[U]6781[As]2[U]1298[U@@]84[As]3[U]345([As]72)[U@]8([Se]9)[U]2[As]3[U@]42[As]61 Se (1b) [Se]1[U]2345[Se][U]675[U@]5([U]89%101[Se][U]16%10[As]2[U]231[U]19([U@@]45[As]81)[Se]2)[Se]7 U (2h) [U][As]1[U@]23[Se][U@@]45[As]3[U]361([Se]2)[Se][U@]([As]3[U])([As]46)[Se]5
Al3CoRh2U3
U U U Al Al Al Co Rh Rh
data_U3Al3CoRh2 _symmetry_space_group_name_H-M P-6 _cell_length_a 6.75 _cell_length_b 6.75 _cell_length_c 4.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 174 _chemical_formula_structural U3Al3CoRh2 _chemical_formula_sum 'U3 Al3 Co1 Rh2' _cell_volume 162.92 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 3 0.09 0.77 0.5 1.0 Al Al1 3 0.43 0.1 0.0 1.0 Co Co2 1 0.0 0.0 0.0 1.0 Rh Rh3 1 0.33 0.67 0.0 1.0 Rh Rh4 1 0.67 0.33 0.5 1.0
data_U3Al3CoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13 _cell_length_b 6.75 _cell_length_c 6.76 _cell_angle_alpha 119.99 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Al3CoRh2 _chemical_formula_sum 'U3 Al3 Co1 Rh2' _cell_volume 163.04 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.5 0.56 0.98 1.0 U U1 1 0.5 0.42 0.44 1.0 U U2 1 0.5 0.02 0.58 1.0 Al Al3 1 0.0 0.24 1.0 1.0 Al Al4 1 0.0 0.76 0.76 1.0 Al Al5 1 0.0 0.0 0.24 1.0 Co Co6 1 0.0 0.33 0.67 1.0 Rh Rh7 1 0.0 0.67 0.33 1.0 Rh Rh8 1 0.5 0.0 0.0 1.0
U U 1 3.3 U 2 3.3 1 60 Al 1 3.1 3 60 2 129 Al 2 3.1 1 60 4 85 Al 3 3.1 2 60 5 85 Co 5 2.6 6 30 4 0 Rh 5 2.7 2 62 7 -117 Rh 6 2.6 2 59 3 -101
U U U Al Al Al Co Rh Rh 4.13 6.75 6.76 119 90 90
U U U Al Al Al Co Rh Rh 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 5 o + + 0 5 + + + 0 7 o o + 0 7 + o + 0 2 o o o 0 1 o o o 0 8 o + + 1 3 o o - 1 3 + o - 1 6 o o o 1 6 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 8 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 7 o - o 2 7 + - o 2 4 o - o 2 4 + - o 2 6 o o o 2 6 + o o 2 3 o o o 2 3 + o o 2 8 o o + 3 8 - o + 3 8 o o + 3 5 o o + 3 4 o - o 3 6 o o o 3 7 o o + 4 8 - + + 4 8 o + + 4 7 o o o 4 6 o o o 4 5 o + + 5 8 - o o 5 8 o o o 5 7 o - o 5 6 o o o
4.1 6.7 6.8 119 90 90 U 0.50 0.56 0.98 U 0.50 0.42 0.44 U 0.50 0.02 0.58 Al 0.00 0.24 1.00 Al 0.00 0.76 0.76 Al 0.00 0.00 0.24 Co 0.00 0.33 0.67 Rh 0.00 0.67 0.33 Rh 0.50 0.00 0.00
mb-mp-gap-000170
Pm Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Co (1a) [U]1234[Al]567[U]892[U]2%101[Al]1%113[U]345[U@@]46[Al]59%10[Co]7821[U]%11345 Rh (1a) [U]1234[U]567[Al]891[U]1%104[U]4%11%123[Al]325[U]2574[U]4681[Rh]9%1132[Al]%10%1254 Rh (1b) [Al]1234[Al]567[Al]891[U]12[Al]2%10%11[Rh]%12468[Al]41%10[U]35[Al]%11%124[U]792 U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036 U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036 U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036
Fe17N2Tb2
Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N
data_Tb2Fe17N2 _symmetry_space_group_name_H-M C2/m _cell_length_a 9.68 _cell_length_b 8.54 _cell_length_c 6.52 _cell_angle_alpha 90.0 _cell_angle_beta 98.59 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 12 _chemical_formula_structural Tb2Fe17N2 _chemical_formula_sum 'Tb4 Fe34 N4' _cell_volume 532.85 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z' 8 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 4 0.16 0.5 0.34 1.0 Fe Fe1 8 0.1 0.25 0.66 1.0 Fe Fe2 8 0.14 0.14 0.28 1.0 Fe Fe3 4 0.0 0.29 0.0 1.0 Fe Fe4 4 0.1 0.0 0.9 1.0 Fe Fe5 4 0.16 0.5 0.86 1.0 Fe Fe6 4 0.25 0.25 0.0 1.0 Fe Fe7 2 0.0 0.0 0.5 1.0 N N8 4 0.25 0.25 0.5 1.0
data_Tb2Fe17N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45 _cell_length_b 6.52 _cell_length_c 6.45 _cell_angle_alpha 83.57 _cell_angle_beta 82.82 _cell_angle_gamma 83.57 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Fe17N2 _chemical_formula_sum 'Tb2 Fe17 N2' _cell_volume 266.42 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.66 0.66 0.66 1.0 Tb Tb1 1 0.34 0.34 0.34 1.0 Fe Fe2 1 0.34 0.86 0.34 1.0 Fe Fe3 1 0.85 0.34 0.35 1.0 Fe Fe4 1 0.35 0.34 0.85 1.0 Fe Fe5 1 0.66 0.14 0.66 1.0 Fe Fe6 1 0.15 0.66 0.65 1.0 Fe Fe7 1 0.65 0.66 0.15 1.0 Fe Fe8 1 0.71 0.0 0.29 1.0 Fe Fe9 1 0.0 0.28 0.72 1.0 Fe Fe10 1 0.28 0.72 1.0 1.0 Fe Fe11 1 1.0 0.72 0.28 1.0 Fe Fe12 1 0.72 0.28 0.0 1.0 Fe Fe13 1 0.29 0.0 0.71 1.0 Fe Fe14 1 0.0 0.5 0.0 1.0 Fe Fe15 1 0.5 0.0 0.0 1.0 Fe Fe16 1 0.0 0.0 0.5 1.0 Fe Fe17 1 0.9 0.9 0.9 1.0 Fe Fe18 1 0.1 0.1 0.1 1.0 N N19 1 0.0 0.5 0.5 1.0 N N20 1 0.5 0.5 0.0 1.0
Tb Tb 1 3.9 Fe 1 3.1 2 55 Fe 1 3.1 2 54 3 -121 Fe 1 3.1 2 54 4 -118 Fe 4 2.5 5 31 2 -107 Fe 3 2.5 5 31 2 106 Fe 3 2.5 4 31 2 -106 Fe 4 2.6 6 61 2 -71 Fe 5 2.6 7 63 2 -71 Fe 7 2.6 5 63 1 -71 Fe 8 2.6 4 63 1 71 Fe 9 2.5 4 61 8 34 Fe 10 2.5 5 61 6 32 Fe 2 3.3 3 81 13 -93 Fe 13 2.4 9 60 2 -83 Fe 10 2.4 14 60 2 83 Fe 1 3.1 12 88 11 -75 Fe 16 2.6 17 36 15 -35 N 10 1.9 7 45 2 -63 N 13 1.9 8 45 2 63
Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 6.45 6.52 6.45 83 82 83
Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 0 5 o o o 0 5 o + o 0 20 o o + 0 4 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 6 + o o 0 2 o o o 0 15 o + + 0 13 o + o 0 10 o o o 0 19 + o o 0 3 o o o 0 14 + o + 0 9 + o o 0 12 o o + 0 16 + + o 0 8 o + o 0 11 o o o 0 17 o o o 1 18 o o o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o o o 1 16 o o o 1 13 o o o 1 9 o o o 1 14 o o o 1 10 o o - 1 11 - o o 1 19 o o o 1 6 o o o 1 15 o o o 1 12 o o o 1 8 o o o 1 4 o o - 1 4 o o o 1 5 o o o 1 20 o o o 1 7 o o o 2 10 o o - 2 11 - o o 2 6 o o o 2 18 o + o 2 16 o + o 2 13 o + o 2 7 o o o 2 15 o + o 2 8 o + o 3 12 o o o 3 8 o o o 3 5 o o o 3 7 o o o 3 18 + o o 3 16 + o o 3 9 + o o 3 14 + o o 3 11 o o o 3 19 + o o 4 13 o o o 4 9 o o o 4 18 o o + 4 6 o o o 4 14 o o + 4 10 o o o 4 5 o o o 4 15 o o + 4 12 o o + 4 20 o o + 5 13 o o o 5 15 o o + 5 16 + o o 5 8 o o o 5 17 o - o 5 9 + o o 5 12 o o + 6 19 o o o 6 14 o o + 6 9 o o o 6 16 o + o 6 11 - o o 6 17 - o o 6 13 o + o 6 10 o o o 7 20 o o o 7 15 o + o 7 10 o o - 7 14 + o o 7 12 o o o 7 17 o o - 7 8 o + o 7 11 o o o 8 15 o o o 8 11 o - o 8 17 o - - 8 18 + o o 8 12 o o o 8 16 + o o 9 16 o o o 9 17 - - o 9 12 - o + 9 13 o o o 9 18 o o + 9 19 o o o 9 14 o o + 10 14 o o + 10 17 - o o 10 18 o + + 10 11 - o + 10 20 o o + 10 13 o + o 10 15 o + + 11 14 + o o 11 19 + o o 11 17 o o - 11 18 + + o 11 16 + + o 12 15 o o o 12 20 o o o 12 17 o - - 12 18 + o o 12 14 + o o 13 17 - - o 13 16 o o o 13 18 o o + 13 15 o o + 14 17 - o - 14 18 o o o 15 18 o o o 15 17 o - - 16 17 - - o 16 18 o o o 17 18 + + +
6.5 6.5 6.5 83 82 83 Tb 0.66 0.66 0.66 Tb 0.34 0.34 0.34 Fe 0.34 0.86 0.34 Fe 0.85 0.34 0.35 Fe 0.35 0.34 0.85 Fe 0.66 0.14 0.66 Fe 0.15 0.66 0.65 Fe 0.65 0.66 0.15 Fe 0.71 0.00 0.29 Fe 0.00 0.28 0.72 Fe 0.28 0.72 1.00 Fe 1.00 0.72 0.28 Fe 0.72 0.28 0.00 Fe 0.29 0.00 0.71 Fe 0.00 0.50 0.00 Fe 0.50 0.00 0.00 Fe 0.00 0.00 0.50 Fe 0.90 0.90 0.90 Fe 0.10 0.10 0.10 N 0.00 0.50 0.50 N 0.50 0.50 0.00
mb-mp-gap-000175
C2/m Fe (1c) [Fe]1234[Fe]567[Tb]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Fe]1%102[Tb]%13%145[Fe]%15%1671)[Fe]%11%12346 Fe (2e) [Fe]1234[Fe]567[Fe]82[Fe]291[Fe]1%1046[Fe]467[Fe]35[Fe]34[Fe]421[Fe]89[Fe]%10634 N (2f) [Fe][N]1([Fe])[Fe]2[Tb][Fe]1[Tb]2 Fe (2g) [Fe]1234[Fe]567[Fe]89%103[Fe]3%11%122[Fe]2%131[Fe]1%1445[Fe]45%157[Fe]68([Fe]9%11%1314)[Fe@]1%15[Tb@]%10%12[Fe@]32[Tb@]%1451 Fe (2i) [Fe]12345[Fe]6789[Fe]%10%11%122[Tb@]21[Fe]1%1336[Fe]364[Fe]45%10[Fe]5%1073[Fe]3%136[Fe]691[Fe]172[Fe]28%11[Fe@@]%124[Fe]512[Fe]%10367 Tb (2i) [Fe]1[Fe]2[N][Tb]345[N][Fe]1[Fe]1[Fe@]67[Fe]2[Fe@]36[Fe]([Fe@@]417)[Fe]5 Fe (2i) [Tb]12[Fe]345[Fe]678[Fe@@]92[Tb]2%10%11[Fe@@]%121[Fe]1%133[Fe]3%14%154[Fe]4%1656[Fe]579%10[Fe]8%13%144[Fe]2%1213[Tb]%11%15%165 Fe (4j) [N][Fe]1234[Fe]5[Fe@]63[Fe]345[Fe]451[Fe@]2([Fe]4)[Fe@@]635 Fe (4j) [N][Fe]1234[Fe]5[Fe]3[Fe][Fe]2[Fe]1[Fe]45
Ca4O36Sr2Yb20
Sr Sr Ca Ca Ca Ca Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_SrCa2Yb10O18 _symmetry_space_group_name_H-M P1 _cell_length_a 3.43 _cell_length_b 17.31 _cell_length_c 17.35 _cell_angle_alpha 60.41 _cell_angle_beta 88.3 _cell_angle_gamma 88.4 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2Yb10O18 _chemical_formula_sum 'Sr2 Ca4 Yb20 O36' _cell_volume 895.34 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.26 0.33 0.33 1.0 Sr Sr1 1 0.76 0.67 0.67 1.0 Ca Ca2 1 0.25 0.32 0.66 1.0 Ca Ca3 1 0.74 0.97 0.68 1.0 Ca Ca4 1 0.76 0.35 0.97 1.0 Ca Ca5 1 0.77 0.68 0.35 1.0 Yb Yb6 1 0.23 0.87 0.89 1.0 Yb Yb7 1 0.24 0.2 0.55 1.0 Yb Yb8 1 0.25 0.24 0.87 1.0 Yb Yb9 1 0.25 0.9 0.55 1.0 Yb Yb10 1 0.25 0.55 0.55 1.0 Yb Yb11 1 0.25 0.66 0.02 1.0 Yb Yb12 1 0.27 0.02 0.32 1.0 Yb Yb13 1 0.27 0.25 0.2 1.0 Yb Yb14 1 0.27 0.55 0.25 1.0 Yb Yb15 1 0.27 0.55 0.9 1.0 Yb Yb16 1 0.29 0.89 0.24 1.0 Yb Yb17 1 0.71 0.11 0.76 1.0 Yb Yb18 1 0.75 0.46 0.1 1.0 Yb Yb19 1 0.75 0.44 0.75 1.0 Yb Yb20 1 0.75 0.1 0.44 1.0 Yb Yb21 1 0.76 0.75 0.8 1.0 Yb Yb22 1 0.76 0.76 0.13 1.0 Yb Yb23 1 0.76 0.8 0.45 1.0 Yb Yb24 1 0.77 0.45 0.46 1.0 Yb Yb25 1 0.81 0.13 0.11 1.0 O O26 1 0.2 0.17 0.79 1.0 O O27 1 0.23 0.07 0.68 1.0 O O28 1 0.23 0.51 0.15 1.0 O O29 1 0.24 0.04 0.55 1.0 O O30 1 0.25 0.38 0.86 1.0 O O31 1 0.25 0.86 0.76 1.0 O O32 1 0.25 0.77 0.55 1.0 O O33 1 0.25 0.69 0.24 1.0 O O34 1 0.25 0.55 0.68 1.0 O O35 1 0.26 0.41 0.03 1.0 O O36 1 0.26 0.15 0.35 1.0 O O37 1 0.27 0.55 0.41 1.0 O O38 1 0.27 0.68 0.77 1.0 O O39 1 0.27 0.79 0.04 1.0 O O40 1 0.27 0.76 0.38 1.0 O O41 1 0.28 0.35 0.5 1.0 O O42 1 0.31 0.24 0.07 1.0 O O43 1 0.31 0.04 0.18 1.0 O O44 1 0.73 0.96 0.83 1.0 O O45 1 0.73 0.24 0.62 1.0 O O46 1 0.73 0.21 0.97 1.0 O O47 1 0.74 0.85 0.65 1.0 O O48 1 0.74 0.76 0.93 1.0 O O49 1 0.75 0.65 0.5 1.0 O O50 1 0.75 0.32 0.22 1.0 O O51 1 0.76 0.45 0.59 1.0 O O52 1 0.76 0.96 0.44 1.0 O O53 1 0.76 0.22 0.45 1.0 O O54 1 0.76 0.31 0.76 1.0 O O55 1 0.76 0.6 0.96 1.0 O O56 1 0.77 0.45 0.32 1.0 O O57 1 0.77 0.62 0.14 1.0 O O58 1 0.77 0.93 0.31 1.0 O O59 1 0.77 0.14 0.24 1.0 O O60 1 0.79 0.5 0.85 1.0 O O61 1 0.8 0.83 0.21 1.0
data_SrCa2Yb10O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43 _cell_length_b 17.31 _cell_length_c 17.35 _cell_angle_alpha 119.59 _cell_angle_beta 88.3 _cell_angle_gamma 91.6 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2Yb10O18 _chemical_formula_sum 'Sr2 Ca4 Yb20 O36' _cell_volume 895.34 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.74 0.33 0.67 1.0 Sr Sr1 1 0.24 0.67 0.33 1.0 Ca Ca2 1 0.75 0.32 0.34 1.0 Ca Ca3 1 0.24 0.35 0.03 1.0 Ca Ca4 1 0.26 0.97 0.32 1.0 Ca Ca5 1 0.23 0.68 0.65 1.0 Yb Yb6 1 0.25 0.44 0.25 1.0 Yb Yb7 1 0.24 0.75 0.2 1.0 Yb Yb8 1 0.24 0.8 0.55 1.0 Yb Yb9 1 0.73 0.55 0.75 1.0 Yb Yb10 1 0.73 0.25 0.8 1.0 Yb Yb11 1 0.76 0.2 0.45 1.0 Yb Yb12 1 0.25 0.1 0.56 1.0 Yb Yb13 1 0.23 0.45 0.54 1.0 Yb Yb14 1 0.25 0.46 0.9 1.0 Yb Yb15 1 0.75 0.9 0.45 1.0 Yb Yb16 1 0.75 0.55 0.45 1.0 Yb Yb17 1 0.73 0.55 0.1 1.0 Yb Yb18 1 0.24 0.76 0.87 1.0 Yb Yb19 1 0.19 0.13 0.89 1.0 Yb Yb20 1 0.29 0.11 0.24 1.0 Yb Yb21 1 0.75 0.24 0.13 1.0 Yb Yb22 1 0.77 0.87 0.11 1.0 Yb Yb23 1 0.71 0.89 0.76 1.0 Yb Yb24 1 0.75 0.66 0.98 1.0 Yb Yb25 1 0.73 0.02 0.68 1.0 O O26 1 0.27 0.96 0.17 1.0 O O27 1 0.2 0.83 0.79 1.0 O O28 1 0.27 0.21 0.03 1.0 O O29 1 0.69 0.04 0.82 1.0 O O30 1 0.8 0.17 0.21 1.0 O O31 1 0.73 0.79 0.96 1.0 O O32 1 0.25 0.32 0.78 1.0 O O33 1 0.24 0.22 0.55 1.0 O O34 1 0.23 0.45 0.68 1.0 O O35 1 0.73 0.68 0.23 1.0 O O36 1 0.75 0.77 0.45 1.0 O O37 1 0.75 0.55 0.32 1.0 O O38 1 0.26 0.76 0.07 1.0 O O39 1 0.23 0.93 0.69 1.0 O O40 1 0.24 0.31 0.24 1.0 O O41 1 0.69 0.24 0.93 1.0 O O42 1 0.77 0.07 0.32 1.0 O O43 1 0.75 0.69 0.76 1.0 O O44 1 0.25 0.65 0.5 1.0 O O45 1 0.21 0.5 0.15 1.0 O O46 1 0.26 0.85 0.35 1.0 O O47 1 0.72 0.35 0.5 1.0 O O48 1 0.77 0.51 0.85 1.0 O O49 1 0.74 0.15 0.65 1.0 O O50 1 0.23 0.14 0.76 1.0 O O51 1 0.27 0.24 0.38 1.0 O O52 1 0.23 0.62 0.86 1.0 O O53 1 0.75 0.86 0.24 1.0 O O54 1 0.73 0.76 0.62 1.0 O O55 1 0.75 0.38 0.14 1.0 O O56 1 0.24 0.45 0.41 1.0 O O57 1 0.24 0.6 0.04 1.0 O O58 1 0.24 0.96 0.56 1.0 O O59 1 0.73 0.55 0.59 1.0 O O60 1 0.74 0.41 0.97 1.0 O O61 1 0.76 0.04 0.45 1.0
Sr Sr 1 10.2 Ca 1 5.5 2 34 Ca 2 5.5 3 61 1 -161 Ca 2 5.5 4 119 3 161 Ca 2 5.4 3 62 1 1 Yb 4 3.3 2 35 3 17 Yb 5 3.3 2 35 7 3 Yb 6 3.3 2 35 8 0 Yb 1 3.3 6 29 3 140 Yb 1 3.3 10 120 3 180 Yb 1 3.3 3 35 11 0 Yb 12 3.5 1 69 11 32 Yb 3 3.5 6 29 10 56 Yb 11 3.6 1 69 10 29 Yb 9 3.5 5 30 2 96 Yb 14 3.4 6 60 3 0 Yb 4 3.5 8 29 2 -94 Yb 6 3.3 10 59 15 59 Yb 11 3.5 13 91 15 103 Yb 3 3.5 12 62 13 -64 Yb 3 3.3 7 60 4 4 Yb 8 3.5 5 63 18 -64 Yb 6 3.5 9 62 19 -31 Yb 10 3.4 15 55 19 53 Yb 11 3.4 13 55 20 54 O 23 2.2 5 43 8 118 O 19 2.2 24 28 6 -64 O 22 2.2 4 42 7 122 O 20 2.2 26 40 11 -119 O 22 2.2 21 29 3 63 O 19 2.2 25 40 28 -49 O 15 2.2 11 39 1 53 O 13 2.2 12 41 1 54 O 14 2.2 10 39 1 54 O 18 2.2 8 40 2 -52 O 16 2.2 9 41 2 -54 O 17 2.2 7 39 2 -55 O 8 2.3 23 43 27 89 O 9 2.3 24 43 28 88 O 7 2.3 22 42 3 -54 O 11 2.3 20 41 30 -90 O 12 2.3 21 42 31 -88 O 10 2.3 19 42 6 53 O 17 2.3 9 24 6 64 O 7 2.3 18 27 4 -64 O 16 2.3 8 24 5 61 O 14 2.3 12 23 3 -61 O 10 2.3 15 28 25 59 O 13 2.3 11 25 26 -59 O 20 2.3 11 42 26 -54 O 21 2.3 3 43 12 54 O 19 2.3 10 42 25 -56 O 23 2.3 8 42 5 55 O 24 2.3 9 43 6 55 O 22 2.3 7 41 4 57 O 14 2.4 17 44 3 -57 O 18 2.4 39 31 8 111 O 16 2.4 40 31 9 111 O 17 2.3 14 44 6 57 O 15 2.4 42 35 11 -111 O 13 2.4 43 33 12 -112
Sr Sr Ca Ca Ca Ca Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 3.43 17.31 17.35 119 88 91
Sr Sr Ca Ca Ca Ca Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 33 o o o 0 33 + o o 0 32 o o o 0 32 + o o 0 47 o o o 0 34 o o o 0 34 + o o 0 49 o o o 0 48 o o o 1 45 o o o 1 37 - o o 1 37 o o o 1 35 - o o 1 35 o o o 1 36 - o o 1 36 o o o 1 44 o o o 1 46 o o o 2 40 o o o 2 40 + o o 2 51 o o o 2 51 + o o 2 56 o o o 2 56 + o o 2 47 o o o 2 30 o o o 3 41 - o - 3 41 o o - 3 60 - o - 3 60 o o - 3 45 o o o 3 55 - o o 3 55 o o o 3 28 o o o 4 53 - o o 4 53 o o o 4 42 - + o 4 42 o + o 4 61 - + o 4 61 o + o 4 26 o o o 4 46 o o o 5 59 - o o 5 59 o o o 5 54 - o o 5 54 o o o 5 27 o o o 5 43 - o o 5 43 o o o 5 44 o o o 6 55 - o o 6 55 o o o 6 45 o o o 6 37 - o o 6 37 o o o 6 40 o o o 6 56 o o o 7 35 - o o 7 35 o o o 7 53 - o o 7 53 o o o 7 38 o o o 7 46 o o o 7 57 o o o 8 36 - o o 8 36 o o o 8 54 - o o 8 54 o o o 8 39 o o o 8 44 o o o 8 58 o o o 9 34 o o o 9 34 + o o 9 52 o o o 9 52 + o o 9 48 o o o 9 43 o o o 9 59 o o o 10 50 o o o 10 50 + o o 10 41 o o o 10 32 o o o 10 32 + o o 10 49 o o o 11 51 o o o 11 51 + o o 11 47 o o o 11 33 o o o 11 33 + o o 11 42 o o o 11 61 o o o 12 61 - o o 12 61 o o o 12 33 o o o 12 49 - o o 12 49 o o o 12 58 o - o 13 47 - o o 13 47 o o o 13 59 - o o 13 59 o o o 13 56 o o o 13 34 o o o 14 60 - o o 14 60 o o o 14 48 - o o 14 48 o o o 14 57 o o + 14 32 o o o 15 46 o o o 15 46 + o o 15 61 o + o 15 58 o o o 15 58 + o o 15 36 o o o 16 59 o o o 16 56 o o o 16 56 + o o 16 44 o o o 16 44 + o o 16 37 o o o 17 45 o o o 17 45 + o o 17 57 o o o 17 57 + o o 17 35 o o o 17 60 o o - 18 43 - o o 18 43 o o o 18 27 o o o 18 31 - o o 18 31 o o o 18 52 o o o 19 29 - o o 19 29 o o o 19 41 - o o 19 41 o o o 19 50 o o o 19 28 o o + 20 26 o - o 20 42 - o o 20 42 o o o 20 30 - o o 20 30 o o o 20 51 o o o 21 28 o o o 21 28 + o o 21 55 o o o 21 40 o o o 21 40 + o o 21 30 o o o 22 31 o o - 22 53 o o o 22 38 o o o 22 38 + o o 22 26 o o o 22 26 + o o 23 27 o o o 23 27 + o o 23 29 o + o 23 39 o o o 23 39 + o o 23 54 o o o 24 52 o o o 24 52 + o o 24 57 o o + 24 57 + o + 24 31 o o o 24 38 o o + 24 38 + o + 24 48 o o o 25 58 o - o 25 58 + - o 25 39 o - o 25 39 + - o 25 49 o o o 25 50 o o o 25 50 + o o 25 29 o o o 26 42 o + o 26 42 - + o 27 43 - o o 28 41 o o - 29 39 + - o 29 39 o - o 30 40 + o o 31 38 o o + 31 38 + o + 38 57 o o o 39 58 o o o 40 56 o o o 41 60 o o o 42 61 o o o 43 59 o o o 44 54 - o o 44 54 o o o 45 55 - o o 45 55 o o o 46 53 - o o 46 53 o o o 47 51 o o o 47 51 + o o 48 52 o o o 48 52 + o o 49 50 o o o 49 50 + o o
3.4 17.3 17.3 119 88 91 Sr 0.74 0.33 0.67 Sr 0.24 0.67 0.33 Ca 0.75 0.32 0.34 Ca 0.24 0.35 0.03 Ca 0.26 0.97 0.32 Ca 0.23 0.68 0.65 Yb 0.25 0.44 0.25 Yb 0.24 0.75 0.20 Yb 0.24 0.80 0.55 Yb 0.73 0.55 0.75 Yb 0.73 0.25 0.80 Yb 0.76 0.20 0.45 Yb 0.25 0.10 0.56 Yb 0.23 0.45 0.54 Yb 0.25 0.46 0.90 Yb 0.75 0.90 0.45 Yb 0.75 0.55 0.45 Yb 0.73 0.55 0.10 Yb 0.24 0.76 0.87 Yb 0.19 0.13 0.89 Yb 0.29 0.11 0.24 Yb 0.75 0.24 0.13 Yb 0.77 0.87 0.11 Yb 0.71 0.89 0.76 Yb 0.75 0.66 0.98 Yb 0.73 0.02 0.68 O 0.27 0.96 0.17 O 0.20 0.83 0.79 O 0.27 0.21 0.03 O 0.69 0.04 0.82 O 0.80 0.17 0.21 O 0.73 0.79 0.96 O 0.25 0.32 0.78 O 0.24 0.22 0.55 O 0.23 0.45 0.68 O 0.73 0.68 0.23 O 0.75 0.77 0.45 O 0.75 0.55 0.32 O 0.26 0.76 0.07 O 0.23 0.93 0.69 O 0.24 0.31 0.24 O 0.69 0.24 0.93 O 0.77 0.07 0.32 O 0.75 0.69 0.76 O 0.25 0.65 0.50 O 0.21 0.50 0.15 O 0.26 0.85 0.35 O 0.72 0.35 0.50 O 0.77 0.51 0.85 O 0.74 0.15 0.65 O 0.23 0.14 0.76 O 0.27 0.24 0.38 O 0.23 0.62 0.86 O 0.75 0.86 0.24 O 0.73 0.76 0.62 O 0.75 0.38 0.14 O 0.24 0.45 0.41 O 0.24 0.60 0.04 O 0.24 0.96 0.56 O 0.73 0.55 0.59 O 0.74 0.41 0.97 O 0.76 0.04 0.45
mb-mp-gap-000176
P1 O (1a) O1[Ca][Yb][Yb]1.[Yb]O[Yb].[Ca] O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb] O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb] O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb] O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb] O (1a) [Ca]O[Yb][Yb].[Yb]O[Yb].[Ca] O (1a) [Ca][Ca]O[Yb][Yb].[Yb]O[Yb] Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O] Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O] Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O] Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O] Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O] Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O].[O] Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O].[O] O (1a) [Sr][Yb]1O[Ca]O1.[Yb]O[Yb] O (1a) [Yb]O[Ca]O[Ca]O[Yb]O[Yb] O (1a) [Yb]O[Ca]O[Ca]O[Yb]O[Yb] O (1a) [Yb]O[Yb].[Ca]=[Yb] O (1a) [Yb]O[Yb]1([Sr][Yb])O[Ca]O1 O (1a) [Yb]O[Yb]12([Sr])O[Yb]2(O1)[Yb] O (1a) [Yb]O[Yb]12[Sr][Yb][Yb](O1)O2 O (1a) [Yb]O[Yb]1O[Ca]1.[Yb] O (1a) [Yb]O[Yb]1O[Ca]1.[Yb] O (1a) [Yb]O[Yb]1O[Ca]1.[Yb] O (1a) [Yb]O[Yb]1O[Yb]1[Yb] O (1a) [Yb]O[Yb]1O[Yb]1[Yb] O (1a) [Yb]O[Yb]1O[Yb][Yb]O[Yb]O1 O (1a) [Yb]O[Yb]1O[Yb][Yb]O[Yb]O1 O (1a) [Yb]O[Yb]1[Yb][Yb@@]21O[Yb][Yb]2 O (1a) [Yb]O[Yb][Sr][Yb]1O[Ca]O1 O (1a) [Yb]O[Yb][Sr][Yb]1O[Ca]O1 O (1a) [Yb]O[Yb][Yb]1O[Yb][Yb]1.[Yb] O (1a) [Yb]O[Yb][Yb]O[Yb]O[Yb] O (1a) [Yb]O[Yb][Yb]O[Yb]O[Yb] O (1a) [Yb][Ca]O[Ca]O[Yb]O[Yb] O (1a) [Yb][Ca]O[Ca]O[Yb]O[Yb] O (1a) [Yb][Sr][Sr][Yb]O[Yb] O (1a) [Yb][Sr][Sr][Yb]O[Yb] O (1a) [Yb][Sr][Sr][Yb]O[Yb] O (1a) [Yb][Sr][Sr][Yb]O[Yb] O (1a) [Yb][Sr][Sr][Yb]O[Yb] O (1a) [Yb][Sr][Sr][Yb]O[Yb] O (1a) [Yb][Yb]O[Ca][Yb]O[Yb].[Ca]
Fe6Ge4Nb18
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge
data_Nb9Fe3Ge2 _symmetry_space_group_name_H-M Fmmm _cell_length_a 5.04 _cell_length_b 19.05 _cell_length_c 19.15 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 69 _chemical_formula_structural Nb9Fe3Ge2 _chemical_formula_sum 'Nb72 Fe24 Ge16' _cell_volume 1838.89 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z' 4 'x, y, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z' 8 'x, -y, z' 9 'x+1/2, y, z+1/2' 10 '-x+1/2, -y, -z+1/2' 11 '-x+1/2, -y, z+1/2' 12 'x+1/2, y, -z+1/2' 13 'x+1/2, -y, -z+1/2' 14 '-x+1/2, y, z+1/2' 15 '-x+1/2, y, -z+1/2' 16 'x+1/2, -y, z+1/2' 17 'x+1/2, y+1/2, z' 18 '-x+1/2, -y+1/2, -z' 19 '-x+1/2, -y+1/2, z' 20 'x+1/2, y+1/2, -z' 21 'x+1/2, -y+1/2, -z' 22 '-x+1/2, y+1/2, z' 23 '-x+1/2, y+1/2, -z' 24 'x+1/2, -y+1/2, z' 25 'x, y+1/2, z+1/2' 26 '-x, -y+1/2, -z+1/2' 27 '-x, -y+1/2, z+1/2' 28 'x, y+1/2, -z+1/2' 29 'x, -y+1/2, -z+1/2' 30 '-x, y+1/2, z+1/2' 31 '-x, y+1/2, -z+1/2' 32 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 16 0.0 0.07 0.36 1.0 Nb Nb1 16 0.0 0.12 0.21 1.0 Nb Nb2 16 0.0 0.14 0.07 1.0 Nb Nb3 16 0.0 0.21 0.38 1.0 Nb Nb4 8 0.24 0.0 0.5 1.0 Fe Fe5 8 0.0 0.13 0.5 1.0 Fe Fe6 8 0.25 0.0 0.25 1.0 Fe Fe7 8 0.25 0.25 0.0 1.0 Ge Ge8 8 0.0 0.0 0.13 1.0 Ge Ge9 8 0.0 0.25 0.25 1.0
data_Nb9Fe3Ge2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04 _cell_length_b 9.85 _cell_length_c 9.9 _cell_angle_alpha 93.74 _cell_angle_beta 104.76 _cell_angle_gamma 75.17 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb9Fe3Ge2 _chemical_formula_sum 'Nb18 Fe6 Ge4' _cell_volume 459.72 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.24 0.5 0.5 1.0 Nb Nb1 1 0.76 0.5 0.5 1.0 Nb Nb2 1 0.33 0.08 0.74 1.0 Nb Nb3 1 0.67 0.92 0.26 1.0 Nb Nb4 1 0.83 0.26 0.92 1.0 Nb Nb5 1 0.17 0.74 0.08 1.0 Nb Nb6 1 0.59 0.74 0.92 1.0 Nb Nb7 1 0.41 0.26 0.08 1.0 Nb Nb8 1 0.91 0.92 0.74 1.0 Nb Nb9 1 0.09 0.08 0.26 1.0 Nb Nb10 1 0.43 0.77 0.64 1.0 Nb Nb11 1 0.57 0.23 0.36 1.0 Nb Nb12 1 0.93 0.36 0.23 1.0 Nb Nb13 1 0.07 0.64 0.77 1.0 Nb Nb14 1 0.79 0.64 0.23 1.0 Nb Nb15 1 0.21 0.36 0.77 1.0 Nb Nb16 1 0.7 0.23 0.64 1.0 Nb Nb17 1 0.3 0.77 0.36 1.0 Fe Fe18 1 0.87 0.77 0.5 1.0 Fe Fe19 1 0.13 0.23 0.5 1.0 Fe Fe20 1 0.0 0.0 0.5 1.0 Fe Fe21 1 0.5 0.0 0.5 1.0 Fe Fe22 1 0.5 0.5 0.0 1.0 Fe Fe23 1 0.0 0.5 0.0 1.0 Ge Ge24 1 0.5 0.0 0.0 1.0 Ge Ge25 1 0.0 0.0 0.0 1.0 Ge Ge26 1 0.37 0.5 0.24 1.0 Ge Ge27 1 0.63 0.5 0.76 1.0
Nb Nb 1 2.6 Nb 1 4.8 2 105 Nb 2 4.8 1 105 3 180 Nb 3 3.5 2 54 1 -123 Nb 4 3.5 1 54 2 123 Nb 5 4.6 2 61 1 -81 Nb 6 4.6 1 61 2 81 Nb 7 3.5 4 35 2 127 Nb 8 3.5 3 35 1 -127 Nb 7 2.8 9 57 1 -20 Nb 8 2.8 10 57 2 20 Nb 8 3.1 12 65 2 41 Nb 7 3.1 11 65 1 -41 Nb 13 2.7 4 4 6 57 Nb 14 2.7 3 4 5 -57 Nb 12 2.6 5 3 3 -57 Nb 11 2.6 6 3 4 57 Fe 9 2.7 4 33 2 17 Fe 10 2.7 3 33 1 -17 Fe 20 2.5 3 62 10 34 Fe 21 2.5 20 60 3 -72 Fe 8 2.7 6 32 15 -60 Fe 23 2.5 6 63 8 35 Ge 8 2.6 10 71 12 117 Ge 25 2.5 10 46 8 -115 Ge 24 2.6 23 61 8 72 Ge 7 2.8 5 34 1 -18
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge 5.04 9.85 9.9 93 104 75
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge 0 12 - o o 0 19 o o o 0 15 o o o 0 14 - o o 0 13 o o o 0 18 - o o 0 1 - o o 0 1 o o o 0 11 o o o 0 16 o o o 0 26 o o o 0 17 o o o 0 27 o o o 0 10 o o o 1 11 o o o 1 16 o o o 1 26 o o o 1 17 o o o 1 27 o o o 1 10 o o o 1 19 + o o 1 12 o o o 1 15 + o o 1 18 o o o 1 14 o o o 1 13 + o o 2 20 o o o 2 10 o - o 2 8 - - o 2 8 o - o 2 19 o o o 2 16 - o o 2 16 o o o 2 21 o o o 2 24 o o + 2 15 o o o 3 14 o o o 3 17 o o o 3 17 + o o 3 24 o + o 3 21 o + o 3 9 o + o 3 9 + + o 3 18 o o o 3 20 + + o 3 11 o + o 4 16 o o o 4 27 o o o 4 15 o o o 4 15 + o o 4 22 o o + 4 7 o o + 4 7 + o + 4 25 + o + 4 23 + o + 4 12 o o + 5 23 o o o 5 13 o o - 5 14 - o o 5 14 o o o 5 25 o + o 5 6 - o - 5 6 o o - 5 22 o o o 5 26 o o o 5 17 o o o 6 27 o o o 6 13 o o o 6 13 + o o 6 22 o o + 6 10 o o o 6 23 + o + 6 14 o o + 6 24 o + + 7 24 o o o 7 23 o o o 7 15 o o - 7 12 - o o 7 12 o o o 7 11 o o o 7 22 o o o 7 26 o o o 8 18 o o o 8 10 o o o 8 10 + o o 8 21 o + o 8 16 o + o 8 13 + o o 8 20 + + o 8 25 + + + 9 25 o o o 9 20 o o o 9 12 - o o 9 11 - o o 9 11 o o o 9 21 o o o 9 17 o - o 9 19 o o o 10 18 - o o 10 18 o o o 10 13 o o o 10 13 + o o 10 20 o + o 10 17 o o o 10 27 o o o 10 21 o + o 11 21 o o o 11 26 o o o 11 12 - o o 11 12 o o o 11 19 o o o 11 19 + o o 11 20 + o o 11 16 o o o 12 22 o o o 12 26 o o o 12 26 + o o 12 14 o o o 12 19 + o o 12 23 + o o 13 23 o o + 13 27 - o o 13 27 o o o 13 18 - o o 13 22 o o + 13 15 o o o 14 22 o o o 14 26 o o o 14 26 + o o 14 17 o o o 14 17 + o o 14 23 + o o 14 18 o o o 15 19 o o o 15 16 - o o 15 16 o o o 15 23 o o + 15 27 - o o 15 27 o o o 15 22 o o + 16 21 o o o 16 19 o o o 16 19 + o o 16 20 + o o 16 27 o o o 17 26 o o o 17 18 - o o 17 18 o o o 17 20 o + o 17 21 o + o 18 21 o + o 18 20 + + o 19 20 o o o 19 21 o o o 20 21 - o o 20 21 o o o 22 26 o o o 22 23 o o o 22 23 + o o 22 27 o o - 23 27 - o - 23 26 o o o 24 25 o o o 24 25 + o o
5.0 9.9 9.9 93 104 75 Nb 0.24 0.50 0.50 Nb 0.76 0.50 0.50 Nb 0.33 0.08 0.74 Nb 0.67 0.92 0.26 Nb 0.83 0.26 0.92 Nb 0.17 0.74 0.08 Nb 0.59 0.74 0.92 Nb 0.41 0.26 0.08 Nb 0.91 0.92 0.74 Nb 0.09 0.08 0.26 Nb 0.43 0.77 0.64 Nb 0.57 0.23 0.36 Nb 0.93 0.36 0.23 Nb 0.07 0.64 0.77 Nb 0.79 0.64 0.23 Nb 0.21 0.36 0.77 Nb 0.70 0.23 0.64 Nb 0.30 0.77 0.36 Fe 0.87 0.77 0.50 Fe 0.13 0.23 0.50 Fe 0.00 0.00 0.50 Fe 0.50 0.00 0.50 Fe 0.50 0.50 0.00 Fe 0.00 0.50 0.00 Ge 0.50 0.00 0.00 Ge 0.00 0.00 0.00 Ge 0.37 0.50 0.24 Ge 0.63 0.50 0.76
mb-mp-gap-000179
Fmmm Ge (2c) [Ge][Ge]1([Ge])[Nb]2[Nb][Nb]1[Nb]2 Fe (2d) [Nb@@]123[Nb@]45[Fe]6783[Nb]391[Nb]1%10%112[Nb@@]23[Fe]3%12%13%11[Nb]%11%144[Nb]456([Ge@@]79[Fe]8%10%124[Ge@@]13%11)[Nb@]2%13%14 Fe (2e) [Nb]12345[Nb]678[Nb]9%101[Nb]1%112[Fe]2%12%133[Fe]3%1446[Fe]4652[Fe]2589[Nb]873[Nb]3%13%14[Nb]7%11%12[Fe]%10142[Nb]65837 Nb (2g) [Nb]12[Nb@@]34[Fe]5671[Nb]182[Nb]29%106[Nb]645[Ge@]45[Nb]%11%12%133[Nb]3724[Ge@@]1%11[Nb]189[Nb@]2%12[Nb@]4%13[Nb@@]65[Fe]%103124 Fe (2h) [Nb]1234[Nb]5678[Nb]9%10%111[Nb]1%122[Nb]2%13%144[Nb]435[Nb]357[Nb]769[Nb]6%111[Fe]19%12%13[Fe]%118%102[Fe]%14431[Nb]5769%11 Ge (2i) [Nb]12345[Nb]678[Fe]9%10%114[Ge]42[Fe]2%1239[Nb]391[Nb]156[Nb]568[Nb]87%10[Nb]7%114%12[Nb]423[Nb]915[Nb]6874 Nb (4m) [Fe]12345[Nb]678[Nb@@]91[Nb]1%105[Fe]5%11%124[Nb]4%13%142[Nb]2365[Fe]35%11%13[Fe]6%11%142[Nb@]28[Ge@]87[Nb]7914[Nb]628[Nb]5%117[Nb@]%10%123 Nb (4m) [Fe]12345[Nb]678[Nb@@]93[Fe]3%10%115[Nb]5%121[Nb]1%1323[Ge@]2%10[Nb]3%10%13[Nb]%131([Ge@@]465)[Nb@]17[Nb]458%12[Nb]9%112[Nb@]%105[Fe]3%1314 Nb (4m) [Ge][Nb]1234[Fe]5678[Fe]9%10%111[Fe]1%1225[Nb@@]27[Nb@]46[Nb@@]8%10[Nb@]39[Nb@]%111[Nb]%122 Nb (4m) [Ge][Nb]1234[Nb]5[Nb]6[Nb@]71[Fe]1836[Ge@@]32[Fe]2641[Nb@]53[Nb]6[Nb@@]782
As4InPd15
In As As As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
data_InAs4Pd15 _symmetry_space_group_name_H-M R-3m _cell_length_a 4.46 _cell_length_b 4.46 _cell_length_c 54.89 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 166 _chemical_formula_structural InAs4Pd15 _chemical_formula_sum 'In3 As12 Pd45' _cell_volume 944.14 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z' 8 '-y, -x, z' 9 'x-y, -y, -z' 10 '-x+y, y, z' 11 '-x, -x+y, -z' 12 'x, x-y, z' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+1/3' 20 '-y+2/3, -x+1/3, z+1/3' 21 'x-y+2/3, -y+1/3, -z+1/3' 22 '-x+y+2/3, y+1/3, z+1/3' 23 '-x+2/3, -x+y+1/3, -z+1/3' 24 'x+2/3, x-y+1/3, z+1/3' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+2/3' 32 '-y+1/3, -x+2/3, z+2/3' 33 'x-y+1/3, -y+2/3, -z+2/3' 34 '-x+y+1/3, y+2/3, z+2/3' 35 '-x+1/3, -x+y+2/3, -z+2/3' 36 'x+1/3, x-y+2/3, z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 3 0.0 0.0 0.0 1.0 As As1 6 0.0 0.0 0.2 1.0 As As2 6 0.0 0.0 0.4 1.0 Pd Pd3 6 0.0 0.0 0.05 1.0 Pd Pd4 6 0.0 0.0 0.1 1.0 Pd Pd5 6 0.0 0.0 0.15 1.0 Pd Pd6 6 0.0 0.0 0.25 1.0 Pd Pd7 6 0.0 0.0 0.3 1.0 Pd Pd8 6 0.0 0.0 0.35 1.0 Pd Pd9 6 0.0 0.0 0.45 1.0 Pd Pd10 3 -0.0 -0.0 0.5 1.0
data_InAs4Pd15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46 _cell_length_b 4.46 _cell_length_c 18.48 _cell_angle_alpha 90.0 _cell_angle_beta 96.93 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural InAs4Pd15 _chemical_formula_sum 'In1 As4 Pd15' _cell_volume 314.71 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.0 0.0 0.0 1.0 As As1 1 0.8 0.4 0.2 1.0 As As2 1 0.6 0.8 0.4 1.0 As As3 1 0.4 0.2 0.6 1.0 As As4 1 0.2 0.6 0.8 1.0 Pd Pd5 1 0.9 0.95 0.85 1.0 Pd Pd6 1 0.1 0.55 0.65 1.0 Pd Pd7 1 0.3 0.15 0.45 1.0 Pd Pd8 1 0.71 0.35 0.06 1.0 Pd Pd9 1 0.5 0.75 0.25 1.0 Pd Pd10 1 0.29 0.65 0.94 1.0 Pd Pd11 1 0.5 0.25 0.75 1.0 Pd Pd12 1 0.7 0.85 0.55 1.0 Pd Pd13 1 0.1 0.05 0.15 1.0 Pd Pd14 1 0.9 0.45 0.35 1.0 Pd Pd15 1 0.6 0.3 0.9 1.0 Pd Pd16 1 0.8 0.9 0.7 1.0 Pd Pd17 1 0.0 0.5 0.5 1.0 Pd Pd18 1 0.4 0.7 0.1 1.0 Pd Pd19 1 0.2 0.1 0.3 1.0
In As 1 4.5 As 2 4.4 1 120 As 3 4.5 2 120 1 110 As 4 4.4 3 120 2 180 Pd 5 2.7 4 89 3 -90 Pd 5 2.7 4 35 6 125 Pd 4 2.7 3 35 7 126 Pd 2 2.6 1 35 3 -144 Pd 2 2.7 3 37 9 0 Pd 5 2.6 6 71 7 180 Pd 5 2.7 4 37 6 -55 Pd 3 2.7 4 35 8 -180 Pd 2 2.7 1 36 10 56 Pd 2 2.7 3 35 10 -180 Pd 11 2.7 12 38 6 -91 Pd 6 2.7 7 36 13 0 Pd 13 2.7 8 55 7 -46 Pd 9 2.7 10 38 14 91 Pd 14 2.7 15 36 8 0
In As As As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 4.46 4.46 18.48 90 96 120
In As As As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 15 - - - 0 15 - o - 0 15 o o - 0 10 - - - 0 10 o o - 0 10 o - - 0 5 - - - 0 18 - - o 0 18 o - o 0 18 o o o 0 8 - o o 0 8 - - o 0 8 o o o 0 13 o o o 1 13 o o o 1 13 + + o 1 13 + o o 1 8 o o o 1 18 o - o 1 18 o o o 1 18 + o o 1 19 o o o 1 19 + o o 1 19 + + o 1 9 o o o 1 9 o - o 1 9 + o o 1 14 o o o 2 19 o o o 2 19 o + o 2 19 + + o 2 9 o o o 2 14 - o o 2 14 o + o 2 14 o o o 2 17 o o o 2 17 + o o 2 17 + + o 2 7 o + o 2 7 o o o 2 7 + + o 2 12 o o o 3 7 o o o 3 17 o - o 3 17 o o o 3 17 + o o 3 12 - - o 3 12 o o o 3 12 o - o 3 16 - - o 3 16 o - o 3 16 o o o 3 6 o o o 3 6 o - o 3 6 + o o 3 11 o o o 4 6 o o o 4 11 - o o 4 11 o + o 4 11 o o o 4 16 - - o 4 16 - o o 4 16 o o o 4 15 - o o 4 15 o o o 4 15 o + o 4 5 - o o 4 5 - - o 4 5 o o o 4 10 o o o 5 16 o o o 5 11 o o o 5 11 o + o 5 11 + + o 5 10 o o o 5 10 + o o 5 10 + + o 5 15 o + o 5 15 o o o 5 15 + + o 6 17 o o o 6 12 - - o 6 12 - o o 6 12 o o o 6 11 - o o 6 11 o o o 6 11 o + o 6 16 - o o 6 16 - - o 6 16 o o o 7 19 o o o 7 14 - - o 7 14 - o o 7 14 o o o 7 12 - - o 7 12 o - o 7 12 o o o 7 17 o o o 7 17 o - o 7 17 + o o 8 15 o o - 8 13 o o o 8 13 + o o 8 13 + + o 8 18 o o o 8 18 o - o 8 18 + o o 9 18 o o o 9 13 o o o 9 13 o + o 9 13 + + o 9 14 - o o 9 14 o o o 9 14 o + o 9 19 o + o 9 19 o o o 9 19 + + o 10 15 - o o 10 15 o + o 10 15 o o o 10 18 o o + 11 16 - - o 11 16 o o o 11 16 o - o 11 15 o o o 12 17 o o o 12 17 + + o 12 17 + o o 12 16 o o o 13 18 - - o 13 18 o o o 13 18 o - o 13 19 o o o 14 19 o o o 14 19 + + o 14 19 + o o 14 17 + o o
4.5 4.5 18.5 90 96 119 In 0.00 0.00 0.00 As 0.80 0.40 0.20 As 0.60 0.80 0.40 As 0.40 0.20 0.60 As 0.20 0.60 0.80 Pd 0.90 0.95 0.85 Pd 0.10 0.55 0.65 Pd 0.30 0.15 0.45 Pd 0.71 0.35 0.06 Pd 0.50 0.75 0.25 Pd 0.29 0.65 0.94 Pd 0.50 0.25 0.75 Pd 0.70 0.85 0.55 Pd 0.10 0.05 0.15 Pd 0.90 0.45 0.35 Pd 0.60 0.30 0.90 Pd 0.80 0.90 0.70 Pd 0.00 0.50 0.50 Pd 0.40 0.70 0.10 Pd 0.20 0.10 0.30
mb-mp-gap-000184
R-3m In (1a) [In]12[Pd]345[Pd@@]67[Pd]892[Pd@@]24[Pd]4%10%115[Pd@@]53[Pd@@]37[Pd]7%1268[Pd]681[Pd@]37[Pd@@]%105[Pd@]48[Pd@]2%11[Pd@]9%126 Pd (1b) [As]12[Pd]345[As]6[Pd]7892[Pd@]21[Pd]1%10%114[As]3[Pd]34%12%10[Pd]%10%135[Pd]7213[Pd]169%10[As]8[Pd@]1([As]%114)[As]%12%13 As (2c) [As]12[Pd@@]34[Pd@]56[Pd]7891[Pd]1%10%112[Pd@]58[Pd@@]26[Pd@@]53[Pd@@]%102[Pd]2%115[Pd@]47[Pd@@]912 As (2c) [As]12[Pd]3456[Pd]789[Pd@]%104[Pd]4%11%129[Pd]9%13%14%15[Pd]%16%17%181[Pd]1%193([Pd]29([Pd@]671)([Pd@@]%14%18%19)[Pd@@]8%11%15)[Pd@@]5%16[Pd@@]%10%12[Pd@@]4%13%17 Pd (2c) [As]12[Pd]345[Pd]6782[Pd]291[Pd@]14[Pd]4%10%118[Pd]8%12%135[As]3[Pd]31%10%12[As]2[Pd]1943[As]6[Pd@]%11([As]78)[As]%131 Pd (2c) [As]12[Pd]3[Pd@@]45[Pd@@]62[Pd]2[Pd@@]71[Pd@]13[Pd]3895[As]7[Pd@@]2([As]63)[Pd@]29[Pd]4[As]8[Pd]12 Pd (2c) [As]12[Pd]3[Pd@@]45[Pd@]62[Pd@]27[Pd@]81[Pd@]13[Pd]352[As]2[Pd@@]54[As]6[Pd@@]47[As]8[Pd@@]12[Pd@@]354 Pd (2c) [Pd]12[In]3[Pd]456[In]2[Pd]278[In]1[Pd]193[Pd]4[Pd@]34[Pd@@]52[Pd]6713[Pd@]894 Pd (2c) [Pd]12[Pd@]34[Pd@@]56[Pd]7[Pd@]89[Pd@@]%101[Pd@@]4([As]58)[As]1[Pd@]43[Pd@]32[Pd@@]%101[In]9[Pd@]73[As]64 Pd (2c) [Pd]1[Pd]2[Pd]3[As]4[Pd]5678[Pd@]91[Pd@@]14[Pd@]35[Pd@@]34[As]7[Pd@]52[As]6[Pd@@]9([Pd@@]835)[As]14 Pd (2c) [Pd][In]1[Pd]234[Pd@@]51[As]1[Pd@]63[In]2[Pd]2341[Pd@]15[In]3[Pd]1[Pd]62
Dy4FeS7
Dy Dy Dy Dy Fe S S S S S S S
data_Dy4FeS7 _symmetry_space_group_name_H-M Cm _cell_length_a 12.07 _cell_length_b 3.76 _cell_length_c 11.28 _cell_angle_alpha 90.0 _cell_angle_beta 104.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 8 _chemical_formula_structural Dy4FeS7 _chemical_formula_sum 'Dy8 Fe2 S14' _cell_volume 496.7 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'x, -y, z' 3 'x+1/2, y+1/2, z' 4 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 2 0.0 0.0 0.01 1.0 Dy Dy1 2 0.19 0.5 0.79 1.0 Dy Dy2 2 0.3 0.0 0.22 1.0 Dy Dy3 2 0.4 0.5 0.56 1.0 Fe Fe4 2 0.11 0.0 0.43 1.0 S S5 2 0.02 0.5 0.48 1.0 S S6 2 0.03 0.0 0.78 1.0 S S7 2 0.17 0.5 0.06 1.0 S S8 2 0.21 0.5 0.36 1.0 S S9 2 0.25 0.0 0.62 1.0 S S10 2 0.34 0.0 0.94 1.0 S S11 2 0.47 0.5 0.24 1.0
data_Dy4FeS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76 _cell_length_b 6.32 _cell_length_c 11.28 _cell_angle_alpha 103.6 _cell_angle_beta 90.0 _cell_angle_gamma 72.69 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy4FeS7 _chemical_formula_sum 'Dy4 Fe1 S7' _cell_volume 248.35 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.7 0.6 0.22 1.0 Dy Dy1 1 0.31 0.39 0.79 1.0 Dy Dy2 1 1.0 0.0 0.01 1.0 Dy Dy3 1 0.1 0.79 0.56 1.0 Fe Fe4 1 0.89 0.22 0.43 1.0 S S5 1 0.75 0.5 0.62 1.0 S S6 1 0.29 0.43 0.36 1.0 S S7 1 0.33 0.33 0.06 1.0 S S8 1 0.66 0.68 0.94 1.0 S S9 1 0.03 0.94 0.24 1.0 S S10 1 0.97 0.07 0.78 1.0 S S11 1 0.48 0.04 0.48 1.0
Dy Dy 1 7.2 Dy 1 3.8 2 101 Dy 2 4.0 1 29 3 -148 Fe 1 3.7 4 59 2 1 S 5 2.4 4 46 2 -45 S 5 2.5 4 44 1 -57 S 3 2.7 1 48 7 69 S 2 2.8 6 76 4 -107 S 1 2.7 7 82 8 87 S 2 2.7 6 79 9 -86 S 5 2.3 7 77 6 91
Dy Dy Dy Dy Fe S S S S S S S 3.76 6.32 11.28 103 90 72
Dy Dy Dy Dy Fe S S S S S S S 0 7 o o o 0 7 + o o 0 6 o o o 0 6 + o o 0 9 o o o 0 9 + o o 0 8 o o - 1 7 o o + 1 10 - o o 1 10 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 2 8 o - - 2 8 + - - 2 7 o o o 2 7 + o o 2 9 + - o 2 10 o o - 3 6 o o o 3 5 - o o 3 5 o o o 3 11 - + o 3 11 o + o 3 10 - + o 4 9 + - o 4 11 o o o 4 11 + o o 4 6 o o o 4 6 + o o 4 5 o o o 6 11 o o o 6 7 o o o 7 8 - o - 7 8 o o -
3.8 6.3 11.3 103 89 72 Dy 0.70 0.60 0.22 Dy 0.31 0.39 0.79 Dy 1.00 0.00 0.01 Dy 0.10 0.79 0.56 Fe 0.89 0.22 0.43 S 0.75 0.50 0.62 S 0.29 0.43 0.36 S 0.33 0.33 0.06 S 0.66 0.68 0.94 S 0.03 0.94 0.24 S 0.97 0.07 0.78 S 0.48 0.04 0.48
mb-mp-gap-000187
Cm S (1a) S1[Dy]2S[Dy@@]34[Dy@@]1([S]123[Dy][Dy]1)S4 S (1a) S1[Dy]2S[Dy]345[Dy]61([S]123[Dy]6[Dy]51)S4 S (1a) [Dy]S1([Dy])[Dy][Dy]1 S (1a) [Dy][S]12([Fe]S[Fe]1)[Dy]S[Dy]2 S (1a) [Fe]S1([Dy])[Dy][Dy]1 S (1a) [Fe][S]12([Dy][Dy]2)[Dy][Dy]1 Dy (1a) [S][Dy]([S])([S])([S])([S])[S] Dy (1a) [S][Dy]([S])([S])([S])([S])[S] Dy (1a) [S][Dy]([S])([S])([S])([S])[S].[S].[S] Dy (1a) [S][Dy]([S])([S])([S])([S])[S].[S].[S] Fe (1a) [S][Fe]([S])([S])([S])([S])[S] S (1a) [S][Fe]1S[Fe](S1([Dy])[Dy])[S]
Er4Fe2O14Sb2
Er Er Er Er Fe Fe Sb Sb O O O O O O O O O O O O O O
data_Er2FeSbO7 _symmetry_space_group_name_H-M Imma _cell_length_a 7.15 _cell_length_b 7.28 _cell_length_c 10.15 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 74 _chemical_formula_structural Er2FeSbO7 _chemical_formula_sum 'Er8 Fe4 Sb4 O28' _cell_volume 528.76 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y+1/2, z' 4 'x, y+1/2, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' 9 'x+1/2, y+1/2, z+1/2' 10 '-x+1/2, -y+1/2, -z+1/2' 11 '-x+1/2, -y, z+1/2' 12 'x+1/2, y, -z+1/2' 13 'x+1/2, -y+1/2, -z+1/2' 14 '-x+1/2, y+1/2, z+1/2' 15 '-x+1/2, y, -z+1/2' 16 'x+1/2, -y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 4 0.0 0.0 0.0 1.0 Er Er1 4 0.25 0.25 0.75 1.0 Fe Fe2 4 0.25 0.25 0.25 1.0 Sb Sb3 4 0.0 0.0 0.5 1.0 O O4 16 0.21 0.04 0.37 1.0 O O5 4 0.0 0.25 0.17 1.0 O O6 4 0.0 0.25 0.59 1.0 O O7 4 0.0 0.25 0.87 1.0
data_Er2FeSbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.2 _cell_length_b 7.15 _cell_length_c 7.28 _cell_angle_alpha 90.0 _cell_angle_beta 59.61 _cell_angle_gamma 119.81 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2FeSbO7 _chemical_formula_sum 'Er4 Fe2 Sb2 O14' _cell_volume 264.38 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.5 0.5 0.0 1.0 Er Er1 1 0.5 0.0 0.0 1.0 Er Er2 1 0.0 0.0 0.5 1.0 Er Er3 1 0.0 0.0 0.0 1.0 Fe Fe4 1 0.5 0.0 0.5 1.0 Fe Fe5 1 0.5 0.5 0.5 1.0 Sb Sb6 1 0.0 0.5 0.0 1.0 Sb Sb7 1 0.0 0.5 0.5 1.0 O O8 1 0.25 0.13 0.12 1.0 O O9 1 0.75 0.87 0.88 1.0 O O10 1 0.67 0.83 0.42 1.0 O O11 1 0.83 0.41 0.84 1.0 O O12 1 0.25 0.84 0.83 1.0 O O13 1 0.25 0.42 0.41 1.0 O O14 1 0.25 0.42 0.83 1.0 O O15 1 0.25 0.84 0.41 1.0 O O16 1 0.33 0.17 0.58 1.0 O O17 1 0.17 0.59 0.16 1.0 O O18 1 0.75 0.16 0.17 1.0 O O19 1 0.75 0.58 0.59 1.0 O O20 1 0.75 0.58 0.17 1.0 O O21 1 0.75 0.16 0.59 1.0
Er Er 1 3.6 Er 1 3.6 2 60 Er 1 3.6 2 60 3 -71 Fe 3 3.6 2 61 1 -110 Fe 5 3.6 3 60 1 55 Sb 4 3.6 1 60 3 110 Sb 3 3.6 6 60 1 -70 O 1 2.2 2 35 4 36 O 6 4.2 5 115 8 145 O 6 2.0 10 60 8 62 O 10 3.6 5 38 6 -170 O 11 3.0 10 65 6 98 O 8 2.0 6 26 3 -36 O 6 2.0 13 50 11 155 O 8 2.0 14 97 11 20 O 6 2.0 5 25 3 36 O 7 2.0 8 26 1 -35 O 5 2.0 2 40 17 -102 O 6 2.0 15 80 12 -19 O 6 2.0 1 40 14 -180 O 5 2.0 12 21 20 123
Er Er Er Er Fe Fe Sb Sb O O O O O O O O O O O O O O 7.2 7.15 7.28 90 59 119
Er Er Er Er Fe Fe Sb Sb O O O O O O O O O O O O O O 0 14 o o - 0 13 o o o 0 17 o o o 0 9 o o - 0 8 o o o 0 11 o o - 0 19 o o - 0 20 o o o 1 12 o - - 1 17 o - o 1 15 o - o 1 8 o o o 1 9 o - - 1 21 o o - 1 18 o o o 1 11 o o - 2 10 - - o 2 9 - - o 2 21 - o o 2 13 o o o 2 19 - - o 2 15 o - o 2 8 o o o 2 16 o o o 3 9 - - - 3 10 - - o 3 14 o o - 3 18 - o o 3 12 o - - 3 20 - - o 3 16 o o - 3 8 o o o 4 15 o - o 4 12 o - o 4 16 o o o 4 10 o - o 4 18 o o o 4 21 o o o 5 13 o o o 5 14 o o o 5 10 o o o 5 16 o o o 5 20 o o o 5 19 o o o 6 11 - o - 6 18 - o o 6 20 - o o 6 14 o o - 6 12 o o - 6 17 o o o 7 21 - o o 7 11 - o o 7 19 - o o 7 13 o o o 7 17 o o o 7 15 o o o
7.2 7.2 7.3 90 59 119 Er 0.50 0.50 0.00 Er 0.50 0.00 0.00 Er 0.00 0.00 0.50 Er 0.00 0.00 0.00 Fe 0.50 0.00 0.50 Fe 0.50 0.50 0.50 Sb 0.00 0.50 0.00 Sb 0.00 0.50 0.50 O 0.25 0.13 0.12 O 0.75 0.87 0.88 O 0.67 0.83 0.42 O 0.83 0.41 0.84 O 0.25 0.84 0.83 O 0.25 0.42 0.41 O 0.25 0.42 0.83 O 0.25 0.84 0.41 O 0.33 0.17 0.58 O 0.17 0.59 0.16 O 0.75 0.16 0.17 O 0.75 0.58 0.59 O 0.75 0.58 0.17 O 0.75 0.16 0.59
mb-mp-gap-000188
Imma Er (2a) [O][Er]([O])([O])([O])([O])[O].[O].[O] Sb (2b) [O][Sb]([O])[O].[O].[O].[O] Fe (2c) [O][Fe]([O])([O])([O])([O])[O] Er (2d) [O][Er]([O])([O])([O])([O])[O].[O].[O] O (2e) O1[Sb]2O[Er]3O[Sb]1O[Er]3O2 O (2e) [Er]1O[Fe]2O[Er]O[Fe](O1)O2 O (2e) [Er]O[Er].[Er][Er] O (8j) [Er]1O[Fe]2O[Er]O[Sb](O1)O2
In18K8Si28
K K K K K K K K In In In In In In In In In In In In In In In In In In Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si
data_K4In9Si14 _symmetry_space_group_name_H-M Ama2 _cell_length_a 10.99 _cell_length_b 15.92 _cell_length_c 15.89 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 40 _chemical_formula_structural K4In9Si14 _chemical_formula_sum 'K16 In36 Si56' _cell_volume 2779.79 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x+1/2, y, z' 4 'x+1/2, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x+1/2, y+1/2, z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 4 0.0 0.0 0.0 1.0 K K1 4 0.25 0.13 0.37 1.0 K K2 4 0.25 0.25 0.75 1.0 K K3 4 0.25 0.37 0.13 1.0 In In4 8 0.07 0.43 0.75 1.0 In In5 8 0.07 0.25 0.93 1.0 In In6 8 0.07 0.25 0.57 1.0 In In7 8 0.07 0.07 0.75 1.0 In In8 4 0.25 0.38 0.38 1.0 Si Si9 8 0.07 0.3 0.3 1.0 Si Si10 8 0.07 0.19 0.19 1.0 Si Si11 8 0.14 0.41 0.91 1.0 Si Si12 8 0.14 0.09 0.59 1.0 Si Si13 4 0.0 0.0 0.5 1.0 Si Si14 4 0.25 0.04 0.86 1.0 Si Si15 4 0.25 0.12 0.12 1.0 Si Si16 4 0.25 0.15 0.97 1.0 Si Si17 4 0.25 0.36 0.54 1.0 Si Si18 4 0.25 0.47 0.65 1.0
data_K4In9Si14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.25 _cell_length_b 11.25 _cell_length_c 10.99 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.11 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4In9Si14 _chemical_formula_sum 'K8 In18 Si28' _cell_volume 1389.89 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 1.0 0.75 0.5 1.0 K K1 1 0.25 0.5 0.0 1.0 K K2 1 0.5 0.0 0.75 1.0 K K3 1 1.0 0.25 0.5 1.0 K K4 1 0.75 0.5 0.0 1.0 K K5 1 0.5 0.0 0.25 1.0 K K6 1 0.5 0.5 0.5 1.0 K K7 1 1.0 0.0 0.0 1.0 In In8 1 0.32 0.67 0.68 1.0 In In9 1 0.68 0.32 0.32 1.0 In In10 1 0.68 0.32 0.68 1.0 In In11 1 0.32 0.67 0.32 1.0 In In12 1 0.68 0.67 0.32 1.0 In In13 1 0.32 0.32 0.68 1.0 In In14 1 0.32 0.32 0.32 1.0 In In15 1 0.68 0.67 0.68 1.0 In In16 1 0.17 0.82 0.18 1.0 In In17 1 0.82 0.18 0.82 1.0 In In18 1 0.82 0.18 0.18 1.0 In In19 1 0.17 0.82 0.82 1.0 In In20 1 0.17 0.18 0.82 1.0 In In21 1 0.82 0.82 0.18 1.0 In In22 1 0.82 0.82 0.82 1.0 In In23 1 0.17 0.18 0.18 1.0 In In24 1 0.5 0.75 0.0 1.0 In In25 1 0.25 1.0 0.5 1.0 Si Si26 1 0.17 0.5 0.61 1.0 Si Si27 1 0.5 0.6 0.82 1.0 Si Si28 1 0.4 0.82 0.5 1.0 Si Si29 1 0.83 0.5 0.39 1.0 Si Si30 1 0.5 0.38 0.18 1.0 Si Si31 1 0.62 0.18 0.5 1.0 Si Si32 1 0.83 0.5 0.61 1.0 Si Si33 1 0.5 0.38 0.82 1.0 Si Si34 1 0.17 0.5 0.39 1.0 Si Si35 1 0.5 0.6 0.18 1.0 Si Si36 1 0.62 0.82 0.5 1.0 Si Si37 1 0.4 0.18 0.5 1.0 Si Si38 1 1.0 0.67 0.11 1.0 Si Si39 1 0.1 0.0 0.32 1.0 Si Si40 1 0.32 0.9 0.0 1.0 Si Si41 1 1.0 0.33 0.89 1.0 Si Si42 1 0.88 0.0 0.68 1.0 Si Si43 1 0.68 0.12 0.0 1.0 Si Si44 1 1.0 0.33 0.11 1.0 Si Si45 1 0.88 0.0 0.32 1.0 Si Si46 1 1.0 0.67 0.89 1.0 Si Si47 1 0.1 0.0 0.68 1.0 Si Si48 1 0.32 0.12 0.0 1.0 Si Si49 1 0.68 0.9 0.0 1.0 Si Si50 1 1.0 0.5 0.75 1.0 Si Si51 1 0.5 0.25 0.0 1.0 Si Si52 1 0.75 0.0 0.5 1.0 Si Si53 1 1.0 0.5 0.25 1.0
K K 1 10.4 K 2 10.4 1 61 K 1 5.6 3 37 2 -106 K 2 5.6 4 36 1 68 K 3 5.5 5 37 4 -122 K 5 6.2 2 63 3 -34 K 4 6.2 6 57 5 -69 In 7 3.4 2 104 3 -114 In 7 3.4 5 40 4 -36 In 7 3.4 10 69 4 -30 In 7 3.4 9 69 2 19 In 7 3.4 10 71 12 -61 In 7 3.4 9 71 11 61 In 7 3.4 14 69 12 -60 In 7 3.4 13 69 11 60 In 12 2.9 2 71 9 -126 In 11 2.8 4 70 3 60 In 10 2.8 8 1 4 123 In 9 2.9 12 125 14 -135 In 14 2.8 3 71 15 123 In 13 2.8 1 70 5 -60 In 16 2.8 1 70 13 -152 In 15 2.8 2 70 6 -61 In 2 4.0 5 45 12 61 In 17 4.2 20 31 9 -111 Si 9 2.7 14 43 7 113 Si 9 2.7 16 41 7 105 Si 9 2.7 12 44 26 -42 Si 13 2.7 10 43 4 5 Si 10 2.7 15 41 5 -6 Si 11 2.7 10 43 3 6 Si 30 2.4 16 39 11 -48 Si 28 2.4 11 40 14 47 Si 27 2.4 12 40 15 -49 Si 31 2.4 12 37 13 -43 Si 29 2.4 13 40 16 49 Si 32 2.4 15 36 14 45 Si 22 2.7 5 59 30 79 Si 24 2.7 15 107 38 24 Si 17 2.7 25 38 12 160 Si 18 2.7 33 67 11 -158 Si 18 2.7 4 60 32 79 Si 19 2.7 6 58 8 62 Si 19 2.7 5 59 39 -30 Si 19 2.7 4 60 8 60 Si 23 2.7 42 30 33 -132 Si 21 2.7 40 34 14 -161 Si 24 2.7 6 58 44 31 Si 22 2.7 25 38 41 -62 Si 42 2.5 33 34 47 -37 Si 44 2.5 49 37 31 -33 Si 32 2.5 43 34 46 37 Si 45 2.5 30 34 39 37
K K K K K K K K In In In In In In In In In In In In In In In In In In Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 11.25 11.25 10.99 90 90 90
K K K K K K K K In In In In In In In In In In In In In In In In In In Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 29 o o o 0 12 o o o 0 32 o o o 0 15 o o o 0 45 o + o 0 21 o o o 0 52 o + o 0 42 o + o 0 36 o o o 0 22 o o o 0 34 + o o 0 11 + o o 0 53 o o o 0 38 o o o 0 26 + o o 0 8 + o o 0 50 o o o 0 46 o o o 0 39 + + o 0 16 + o o 0 47 + + o 0 25 + o o 0 19 + o o 1 20 o o - 1 41 - o - 1 23 o o o 1 44 - o o 1 26 o o - 1 19 o o - 1 50 - o - 1 46 - o - 1 34 o o o 1 16 o o o 1 53 - o o 1 38 - o o 1 33 o o - 1 13 o o - 1 51 o o o 1 30 o o o 1 14 o o o 1 48 o o o 1 27 o o - 1 8 o o - 1 35 o o o 1 24 o o o 1 11 o o o 2 28 o - o 2 25 o - o 2 8 o - o 2 24 o - + 2 40 o - + 2 19 o - o 2 37 o o o 2 13 o o o 2 51 o o + 2 48 o o + 2 20 o o o 2 36 o - o 2 15 o - o 2 49 o - + 2 22 o - o 2 52 o o o 2 42 o o o 2 31 o o o 2 10 o o o 2 43 o o + 2 33 o o o 2 17 o o o 3 45 o o o 3 18 o o o 3 52 o o o 3 42 o o o 3 31 o o o 3 17 o o o 3 44 o o o 3 29 o o o 3 9 o o o 3 41 o o o 3 32 o o o 3 10 o o o 3 39 + o o 3 23 + o o 3 47 + o o 3 20 + o o 3 25 + - o 3 34 + o o 3 14 + o o 3 53 o o o 3 26 + o o 3 13 + o o 3 50 o o o 4 33 o o - 4 10 o o - 4 51 o o o 4 43 o o o 4 30 o o o 4 9 o o o 4 27 o o - 4 15 o o - 4 35 o o o 4 24 o o o 4 12 o o o 4 41 o o - 4 17 o o - 4 44 o o o 4 18 o o o 4 50 o o - 4 46 o o - 4 32 o o - 4 22 o o - 4 53 o o o 4 38 o o o 4 29 o o o 4 21 o o o 5 24 o - o 5 16 o - o 5 40 o - o 5 28 o - o 5 25 o - o 5 11 o - o 5 51 o o o 5 23 o o o 5 48 o o o 5 37 o o o 5 14 o o o 5 49 o - o 5 21 o - o 5 36 o - o 5 12 o - o 5 43 o o o 5 30 o o o 5 18 o o o 5 52 o o o 5 45 o o o 5 31 o o o 5 9 o o o 6 14 o o o 6 37 o o o 6 13 o o o 6 35 o o o 6 34 o o o 6 11 o o o 6 28 o o o 6 27 o o o 6 26 o o o 6 8 o o o 6 30 o o o 6 9 o o o 6 33 o o o 6 31 o o o 6 10 o o o 6 29 o o o 6 12 o o o 6 36 o o o 6 32 o o o 6 15 o o o 7 22 o - - 7 49 o - o 7 21 o - o 7 42 o o - 7 17 o o - 7 45 o o o 7 43 o o o 7 18 o o o 7 47 + o - 7 19 + - - 7 46 o - - 7 39 + o o 7 16 + - o 7 40 + - o 7 38 o - o 7 20 + o - 7 41 o o - 7 23 + o o 7 48 + o o 7 44 o o o 8 26 o o o 8 19 o o o 8 27 o o o 8 28 o o o 9 31 o o o 9 30 o o o 9 18 o o o 9 29 o o o 10 31 o o o 10 33 o o o 10 17 o o o 10 32 o o o 11 34 o o o 11 16 o o o 11 35 o o o 11 28 o o o 12 35 o o o 12 36 o o o 12 29 o o o 12 21 o o o 13 20 o o o 13 26 o o o 13 37 o o o 13 33 o o o 14 23 o o o 14 34 o o o 14 37 o o o 14 30 o o o 15 27 o o o 15 36 o o o 15 32 o o o 15 22 o o o 16 38 - o o 16 39 o + o 16 40 o o o 17 43 o o + 17 42 o o o 17 41 o o o 18 43 o o o 18 45 o o o 18 44 o o o 19 46 - o o 19 47 o + o 19 40 o o + 20 47 o o o 20 41 - o o 20 48 o o + 21 49 o o o 21 38 o o o 21 45 o + o 22 49 o o + 22 46 o o o 22 42 o + o 23 39 o o o 23 44 - o o 23 48 o o o 24 40 o o o 24 27 o o - 24 35 o o o 24 49 o o o 25 39 o + o 25 47 o + o 25 28 o o o 25 37 o + o 26 50 - o o 26 34 o o o 27 33 o o o 28 36 o o o 29 53 o o o 29 32 o o o 30 51 o o o 30 35 o o o 31 37 o o o 31 52 o o o 32 50 o o o 33 51 o o + 34 53 - o o 36 52 o + o 38 53 o o o 38 46 o o - 39 45 - o o 40 48 o + o 41 50 o o o 41 44 o o + 42 52 o o o 42 47 + o o 43 51 o o o 43 49 o - o 44 53 o o o 45 52 o o o 46 50 o o o 48 51 o o o
11.2 11.2 11.0 90 90 90 K 1.00 0.75 0.50 K 0.25 0.50 0.00 K 0.50 0.00 0.75 K 1.00 0.25 0.50 K 0.75 0.50 0.00 K 0.50 0.00 0.25 K 0.50 0.50 0.50 K 1.00 0.00 0.00 In 0.32 0.67 0.68 In 0.68 0.32 0.32 In 0.68 0.32 0.68 In 0.32 0.67 0.32 In 0.68 0.67 0.32 In 0.32 0.32 0.68 In 0.32 0.32 0.32 In 0.68 0.67 0.68 In 0.17 0.82 0.18 In 0.82 0.18 0.82 In 0.82 0.18 0.18 In 0.17 0.82 0.82 In 0.17 0.18 0.82 In 0.82 0.82 0.18 In 0.82 0.82 0.82 In 0.17 0.18 0.18 In 0.50 0.75 0.00 In 0.25 1.00 0.50 Si 0.17 0.50 0.61 Si 0.50 0.60 0.82 Si 0.40 0.82 0.50 Si 0.83 0.50 0.39 Si 0.50 0.38 0.18 Si 0.62 0.18 0.50 Si 0.83 0.50 0.61 Si 0.50 0.38 0.82 Si 0.17 0.50 0.39 Si 0.50 0.60 0.18 Si 0.62 0.82 0.50 Si 0.40 0.18 0.50 Si 1.00 0.67 0.11 Si 0.10 0.00 0.32 Si 0.32 0.90 0.00 Si 1.00 0.33 0.89 Si 0.88 0.00 0.68 Si 0.68 0.12 0.00 Si 1.00 0.33 0.11 Si 0.88 0.00 0.32 Si 1.00 0.67 0.89 Si 0.10 0.00 0.68 Si 0.32 0.12 0.00 Si 0.68 0.90 0.00 Si 1.00 0.50 0.75 Si 0.50 0.25 0.00 Si 0.75 0.00 0.50 Si 1.00 0.50 0.25
mb-mp-gap-000189
Ama2 K (2a) [In]1[In][Si]2=[Si][Si]3=[Si]4[In]=[Si]2[In][In][Si]2=[In][Si]1=[Si]([In][In]3)[Si]=[Si]2[In][In]4.[K] Si (2a) [Si][Si]([Si])([Si])[Si] K (2b) [In]12[Si]3[In]4[Si]5[Si]2[In]2[Si]6[Si]1[In]1[Si]3[In]3[Si]4[Si]4[In]5[Si]2[Si]2[In]6[Si]1[Si]3[In]42.[K] K (2b) [In]1[In][Si]2=[Si][Si]3=[Si]4[In]=[Si]2[In][In][Si]2=[Si]([Si]=[Si]([Si]1=[Si]2)[In][In]3)[In][In]4.[K] K (2b) [In]1[In][Si]2=[Si][Si]3=[Si]4[In]=[Si]2[In][In][Si]2=[Si][Si]1=[Si]([In][In]3)[Si]=[Si]2[In][In]4.[K] In (2b) [Si][In]([Si])[Si].[Si] Si (2b) [Si][Si]([In])([In])[In] Si (2b) [Si][Si]([In])([In])[In] Si (2b) [Si][Si]([In])([In])[Si] Si (2b) [Si][Si]([In])([In])[Si] Si (2b) [Si][Si]([Si])([Si])[Si] In (4c) [Si][In]([Si])[Si].[K].[In] In (4c) [Si][In]([Si])[Si].[K].[In] In (4c) [Si][In]([Si])[Si].[K].[In] In (4c) [Si][In]([Si])[Si].[K].[In] Si (4c) [Si][Si]([In])([In])[In] Si (4c) [Si][Si]([In])([In])[Si] Si (4c) [Si][Si]([In])([In])[Si] Si (4c) [Si][Si]([In])([In])[Si]
CaY
Ca Y
data_CaY _symmetry_space_group_name_H-M Cmmm _cell_length_a 3.95 _cell_length_b 5.87 _cell_length_c 6.18 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 65 _chemical_formula_structural CaY _chemical_formula_sum 'Ca2 Y2' _cell_volume 143.24 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z' 4 'x, y, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z' 8 'x, -y, z' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x+1/2, -y+1/2, z' 12 'x+1/2, y+1/2, -z' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x+1/2, y+1/2, -z' 16 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 2 0.0 0.0 0.0 1.0 Y Y1 2 0.0 0.5 0.5 1.0
data_CaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95 _cell_length_b 3.54 _cell_length_c 6.18 _cell_angle_alpha 89.84 _cell_angle_beta 90.28 _cell_angle_gamma 123.98 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaY _chemical_formula_sum 'Ca1 Y1' _cell_volume 71.62 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.0 0.0 0.0 1.0 Y Y1 1 0.5 0.0 0.5 1.0
Ca Y 1 3.7
Ca Y 3.95 3.54 6.18 89 90 123
Ca Y 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o + - 0 1 o o - 0 1 o + o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o
4.0 3.5 6.2 89 90 123 Ca 0.00 0.00 0.00 Y 0.50 0.00 0.50
mb-mp-gap-000193
Cmmm Ca (1a) [Ca][Ca][Ca][Ca][Ca][Ca][Ca].[Y][Y].[Y][Y] Y (1c) [Ca][Y]12[Ca][Y]3456[Y]1[Y]4[Y]([Y]5[Y]23)([Ca]6)[Ca]
In2Sb2
In In Sb Sb
data_InSb _symmetry_space_group_name_H-M Cmcm _cell_length_a 6.13 _cell_length_b 6.16 _cell_length_c 6.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 63 _chemical_formula_structural InSb _chemical_formula_sum 'In4 Sb4' _cell_volume 231.33 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z+1/2' 4 'x, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z+1/2' 8 'x, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x+1/2, -y+1/2, z+1/2' 12 'x+1/2, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x+1/2, y+1/2, -z+1/2' 16 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 4 0.0 0.28 0.75 1.0 Sb Sb1 4 0.0 0.22 0.25 1.0
data_InSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34 _cell_length_b 4.34 _cell_length_c 6.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.66 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSb _chemical_formula_sum 'In2 Sb2' _cell_volume 115.67 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.72 0.72 0.25 1.0 In In1 1 0.28 0.28 0.75 1.0 Sb Sb2 1 0.22 0.22 0.25 1.0 Sb Sb3 1 0.78 0.78 0.75 1.0
In In 1 4.1 Sb 1 3.1 2 48 Sb 2 3.1 1 48 3 180
In In Sb Sb 4.34 4.34 6.13 90 90 89
In In Sb Sb 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o
4.3 4.3 6.1 90 90 89 In 0.72 0.72 0.25 In 0.28 0.28 0.75 Sb 0.22 0.22 0.25 Sb 0.78 0.78 0.75
mb-mp-gap-000200
Cmcm Sb (2c) [In][Sb]([In])[In].[In].[In].[In] In (2c) [Sb][In]([Sb])[Sb].[Sb].[Sb].[Sb]
B20H44N8
B B B B B B B B B B B B B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N
data_B5H11N2 _symmetry_space_group_name_H-M C2/c _cell_length_a 11.69 _cell_length_b 10.37 _cell_length_c 9.91 _cell_angle_alpha 90.0 _cell_angle_beta 97.78 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural B5H11N2 _chemical_formula_sum 'B40 H88 N16' _cell_volume 1190.64 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 8 0.02 0.2 0.66 1.0 B B1 8 0.05 0.33 0.92 1.0 B B2 8 0.11 0.33 0.64 1.0 B B3 8 0.12 0.25 0.8 1.0 B B4 8 0.14 0.42 0.81 1.0 H H5 8 0.02 0.1 0.61 1.0 H H6 8 0.03 0.42 0.6 1.0 H H7 8 0.06 0.15 0.38 1.0 H H8 8 0.08 0.33 0.04 1.0 H H9 8 0.09 0.48 0.29 1.0 H H10 8 0.09 0.27 0.29 1.0 H H11 8 0.17 0.09 0.19 1.0 H H12 8 0.17 0.32 0.56 1.0 H H13 8 0.21 0.19 0.84 1.0 H H14 8 0.21 0.09 0.04 1.0 H H15 8 0.21 0.04 0.62 1.0 N N16 8 0.06 0.18 0.28 1.0 N N17 8 0.23 0.06 0.13 1.0
data_B5H11N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81 _cell_length_b 7.81 _cell_length_c 9.91 _cell_angle_alpha 84.19 _cell_angle_beta 84.19 _cell_angle_gamma 83.12 _symmetry_Int_Tables_number 1 _chemical_formula_structural B5H11N2 _chemical_formula_sum 'B20 H44 N8' _cell_volume 595.32 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B44 1 0.23 0.56 0.14 1.0 B B45 1 0.44 0.77 0.36 1.0 B B46 1 0.77 0.44 0.86 1.0 B B47 1 0.56 0.23 0.64 1.0 B B48 1 0.18 0.79 0.16 1.0 B B49 1 0.21 0.82 0.34 1.0 B B50 1 0.82 0.21 0.84 1.0 B B51 1 0.79 0.18 0.66 1.0 B B52 1 0.38 0.72 0.08 1.0 B B53 1 0.28 0.62 0.42 1.0 B B54 1 0.62 0.28 0.92 1.0 B B55 1 0.72 0.38 0.58 1.0 B B56 1 0.37 0.87 0.2 1.0 B B57 1 0.13 0.63 0.3 1.0 B B58 1 0.63 0.13 0.8 1.0 B B59 1 0.87 0.37 0.7 1.0 B B60 1 0.56 0.72 0.19 1.0 B B61 1 0.28 0.44 0.31 1.0 B B62 1 0.44 0.28 0.81 1.0 B B63 1 0.72 0.56 0.69 1.0 H H0 1 0.4 0.55 0.1 1.0 H H1 1 0.45 0.6 0.4 1.0 H H2 1 0.6 0.45 0.9 1.0 H H3 1 0.55 0.4 0.6 1.0 H H4 1 0.64 0.18 0.29 1.0 H H5 1 0.82 0.36 0.21 1.0 H H6 1 0.36 0.82 0.71 1.0 H H7 1 0.18 0.64 0.79 1.0 H H8 1 0.83 0.75 0.12 1.0 H H9 1 0.25 0.17 0.38 1.0 H H10 1 0.17 0.25 0.88 1.0 H H11 1 0.75 0.83 0.62 1.0 H H12 1 0.15 0.5 0.06 1.0 H H13 1 0.5 0.85 0.44 1.0 H H14 1 0.85 0.5 0.94 1.0 H H15 1 0.5 0.15 0.56 1.0 H H16 1 0.41 0.75 0.96 1.0 H H17 1 0.74 0.93 0.19 1.0 H H18 1 0.25 0.59 0.54 1.0 H H19 1 0.75 0.41 0.46 1.0 H H20 1 0.4 0.01 0.16 1.0 H H21 1 0.99 0.6 0.34 1.0 H H22 1 0.6 0.99 0.84 1.0 H H23 1 0.01 0.4 0.66 1.0 H H24 1 0.07 0.88 0.11 1.0 H H25 1 0.12 0.93 0.39 1.0 H H26 1 0.93 0.12 0.89 1.0 H H27 1 0.88 0.07 0.61 1.0 H H28 1 0.09 0.79 0.88 1.0 H H29 1 0.21 0.91 0.62 1.0 H H30 1 0.91 0.21 0.12 1.0 H H31 1 0.79 0.09 0.38 1.0 H H32 1 0.57 0.61 0.71 1.0 H H33 1 0.39 0.43 0.79 1.0 H H34 1 0.43 0.39 0.29 1.0 H H35 1 0.61 0.57 0.21 1.0 H H36 1 0.89 0.7 0.54 1.0 H H37 1 0.3 0.11 0.96 1.0 H H38 1 0.11 0.3 0.46 1.0 H H39 1 0.7 0.89 0.04 1.0 H H40 1 0.93 0.74 0.69 1.0 H H41 1 0.26 0.07 0.81 1.0 H H42 1 0.07 0.26 0.31 1.0 H H43 1 0.59 0.25 0.04 1.0 N N64 1 0.72 0.83 0.13 1.0 N N65 1 0.17 0.28 0.37 1.0 N N66 1 0.28 0.17 0.87 1.0 N N67 1 0.83 0.72 0.63 1.0 N N68 1 0.77 0.12 0.28 1.0 N N69 1 0.88 0.23 0.22 1.0 N N70 1 0.23 0.88 0.72 1.0 N N71 1 0.12 0.77 0.78 1.0
B B 1 3.5 B 2 6.1 1 125 B 3 3.5 2 55 1 0 B 1 1.8 2 57 4 154 B 2 1.8 5 36 1 -118 B 3 1.8 4 57 2 -154 B 4 1.8 7 36 3 118 B 5 1.8 1 63 6 102 B 6 1.8 2 63 5 102 B 7 1.8 3 63 8 -102 B 8 1.8 4 63 7 -102 B 2 1.7 9 33 5 -62 B 1 1.7 10 33 6 -62 B 4 1.7 11 33 7 62 B 3 1.7 12 33 8 62 B 13 1.7 9 64 2 44 B 14 1.7 10 64 1 44 B 15 1.7 11 64 4 -44 B 16 1.7 12 64 3 -44 H 9 1.3 1 46 18 64 H 10 1.3 2 46 17 64 H 11 1.3 3 46 20 -64 H 12 1.3 4 46 19 -64 H 18 3.3 4 54 12 74 H 25 2.1 17 50 12 -85 H 20 3.3 2 54 10 -74 H 27 2.1 19 50 10 85 H 17 2.2 26 64 9 -120 H 18 2.2 25 64 10 -120 H 19 2.2 28 64 11 120 H 20 2.2 27 64 12 120 H 1 1.2 21 110 5 127 H 2 1.2 22 110 6 127 H 3 1.2 23 110 7 -127 H 4 1.2 24 110 8 -127 H 27 2.5 23 48 28 87 H 29 1.7 17 69 13 33 H 10 1.2 22 110 28 -14 H 12 1.2 24 110 26 14 H 30 2.6 25 59 18 114 H 40 2.6 29 40 26 104 H 37 2.6 32 40 27 -104 H 39 2.6 31 40 28 -104 H 5 1.2 13 121 9 -112 H 6 1.2 14 121 10 -112 H 7 1.2 15 121 11 112 H 8 1.2 16 121 12 112 H 28 1.6 27 84 37 64 H 27 1.6 46 22 28 -76 H 26 1.6 25 84 40 146 H 25 1.6 48 22 26 76 H 20 1.2 23 66 24 66 H 19 1.2 24 66 23 66 H 18 1.2 21 66 22 -66 H 17 1.2 22 66 21 -66 H 32 1.6 20 68 42 -16 H 31 1.6 19 68 11 -46 H 30 1.6 18 68 44 16 H 29 1.6 38 60 17 75 H 32 1.7 57 60 20 78 H 31 1.7 58 60 19 78 H 30 1.7 59 60 18 -78 H 25 2.5 41 58 51 40 N 29 1.0 60 37 38 40 N 30 1.0 59 37 63 40 N 31 1.0 58 37 62 -40 N 32 1.0 57 37 61 -40 N 52 1.0 25 37 51 -25 N 51 1.0 26 37 69 -42 N 50 1.0 27 37 49 25 N 49 1.0 28 37 71 42
B B B B B B B B B B B B B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N 7.81 7.81 9.91 84 84 83
B B B B B B B B B B B B B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N 0 32 o o o 0 20 o o o 1 21 o o o 1 33 o o o 2 22 o o o 2 34 o o o 3 35 o o o 3 23 o o o 4 44 o o o 5 45 o o o 6 46 o o o 7 47 o o o 8 20 o o o 8 36 o o - 9 38 o o o 9 21 o o o 10 63 o o + 10 22 o o o 11 23 o o o 11 39 o o o 12 40 o + o 13 41 - o o 14 42 o - o 15 43 + o o 16 55 o o o 17 54 o o o 18 53 o o o 19 52 o o o 24 68 o o o 25 69 o o o 26 70 o o o 27 71 o o o 28 64 o o o 29 65 o o o 30 66 o o o 31 67 o o o 37 64 o o o 48 71 o o o 49 70 o o o 50 69 o o o 51 68 o o o 56 67 o o o 57 66 o o o 58 65 o o o 59 64 o o o 60 67 o o o 61 66 o o o 62 65 o o o
7.8 7.8 9.9 84 84 83 B 0.23 0.56 0.14 B 0.44 0.77 0.36 B 0.77 0.44 0.86 B 0.56 0.23 0.64 B 0.18 0.79 0.16 B 0.21 0.82 0.34 B 0.82 0.21 0.84 B 0.79 0.18 0.66 B 0.38 0.72 0.08 B 0.28 0.62 0.42 B 0.62 0.28 0.92 B 0.72 0.38 0.58 B 0.37 0.87 0.20 B 0.13 0.63 0.30 B 0.63 0.13 0.80 B 0.87 0.37 0.70 B 0.56 0.72 0.19 B 0.28 0.44 0.31 B 0.44 0.28 0.81 B 0.72 0.56 0.69 H 0.40 0.55 0.10 H 0.45 0.60 0.40 H 0.60 0.45 0.90 H 0.55 0.40 0.60 H 0.64 0.18 0.29 H 0.82 0.36 0.21 H 0.36 0.82 0.71 H 0.18 0.64 0.79 H 0.83 0.75 0.12 H 0.25 0.17 0.38 H 0.17 0.25 0.88 H 0.75 0.83 0.62 H 0.15 0.50 0.06 H 0.50 0.85 0.44 H 0.85 0.50 0.94 H 0.50 0.15 0.56 H 0.41 0.75 0.96 H 0.74 0.93 0.19 H 0.25 0.59 0.54 H 0.75 0.41 0.46 H 0.40 0.01 0.16 H 0.99 0.60 0.34 H 0.60 0.99 0.84 H 0.01 0.40 0.66 H 0.07 0.88 0.11 H 0.12 0.93 0.39 H 0.93 0.12 0.89 H 0.88 0.07 0.61 H 0.09 0.79 0.88 H 0.21 0.91 0.62 H 0.91 0.21 0.12 H 0.79 0.09 0.38 H 0.57 0.61 0.71 H 0.39 0.43 0.79 H 0.43 0.39 0.29 H 0.61 0.57 0.21 H 0.89 0.70 0.54 H 0.30 0.11 0.96 H 0.11 0.30 0.46 H 0.70 0.89 0.04 H 0.93 0.74 0.69 H 0.26 0.07 0.81 H 0.07 0.26 0.31 H 0.59 0.25 0.04 N 0.72 0.83 0.13 N 0.17 0.28 0.37 N 0.28 0.17 0.87 N 0.83 0.72 0.63 N 0.77 0.12 0.28 N 0.88 0.23 0.22 N 0.23 0.88 0.72 N 0.12 0.77 0.78
mb-mp-gap-000205
C2/c N (4f) N B (4f) [BH2] B (4f) [BH2] B (4f) [BH] B (4f) [BH] H (4f) [BH] H (4f) [BH] H (4f) [BH] H (4f) [BH] H (4f) [BH] B (4f) [BH][N] H (4f) [B][BH] N (4f) [NH2] H (4f) [NH] H (4f) [NH] H (4f) [NH] H (4f) [NH] H (4f) [NH]
GeLi2Pd
Li Li Ge Pd
data_Li2GePd _symmetry_space_group_name_H-M Fm-3m _cell_length_a 6.05 _cell_length_b 6.05 _cell_length_c 6.05 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 225 _chemical_formula_structural Li2GePd _chemical_formula_sum 'Li8 Ge4 Pd4' _cell_volume 220.93 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' 49 'x+1/2, y+1/2, z' 50 '-x+1/2, -y+1/2, -z' 51 '-y+1/2, x+1/2, z' 52 'y+1/2, -x+1/2, -z' 53 '-x+1/2, -y+1/2, z' 54 'x+1/2, y+1/2, -z' 55 'y+1/2, -x+1/2, z' 56 '-y+1/2, x+1/2, -z' 57 'x+1/2, -y+1/2, -z' 58 '-x+1/2, y+1/2, z' 59 '-y+1/2, -x+1/2, -z' 60 'y+1/2, x+1/2, z' 61 '-x+1/2, y+1/2, -z' 62 'x+1/2, -y+1/2, z' 63 'y+1/2, x+1/2, -z' 64 '-y+1/2, -x+1/2, z' 65 'z+1/2, x+1/2, y' 66 '-z+1/2, -x+1/2, -y' 67 'z+1/2, -y+1/2, x' 68 '-z+1/2, y+1/2, -x' 69 'z+1/2, -x+1/2, -y' 70 '-z+1/2, x+1/2, y' 71 'z+1/2, y+1/2, -x' 72 '-z+1/2, -y+1/2, x' 73 '-z+1/2, x+1/2, -y' 74 'z+1/2, -x+1/2, y' 75 '-z+1/2, -y+1/2, -x' 76 'z+1/2, y+1/2, x' 77 '-z+1/2, -x+1/2, y' 78 'z+1/2, x+1/2, -y' 79 '-z+1/2, y+1/2, x' 80 'z+1/2, -y+1/2, -x' 81 'y+1/2, z+1/2, x' 82 '-y+1/2, -z+1/2, -x' 83 'x+1/2, z+1/2, -y' 84 '-x+1/2, -z+1/2, y' 85 '-y+1/2, z+1/2, -x' 86 'y+1/2, -z+1/2, x' 87 '-x+1/2, z+1/2, y' 88 'x+1/2, -z+1/2, -y' 89 '-y+1/2, -z+1/2, x' 90 'y+1/2, z+1/2, -x' 91 '-x+1/2, -z+1/2, -y' 92 'x+1/2, z+1/2, y' 93 'y+1/2, -z+1/2, -x' 94 '-y+1/2, z+1/2, x' 95 'x+1/2, -z+1/2, y' 96 '-x+1/2, z+1/2, -y' 97 'x+1/2, y, z+1/2' 98 '-x+1/2, -y, -z+1/2' 99 '-y+1/2, x, z+1/2' 100 'y+1/2, -x, -z+1/2' 101 '-x+1/2, -y, z+1/2' 102 'x+1/2, y, -z+1/2' 103 'y+1/2, -x, z+1/2' 104 '-y+1/2, x, -z+1/2' 105 'x+1/2, -y, -z+1/2' 106 '-x+1/2, y, z+1/2' 107 '-y+1/2, -x, -z+1/2' 108 'y+1/2, x, z+1/2' 109 '-x+1/2, y, -z+1/2' 110 'x+1/2, -y, z+1/2' 111 'y+1/2, x, -z+1/2' 112 '-y+1/2, -x, z+1/2' 113 'z+1/2, x, y+1/2' 114 '-z+1/2, -x, -y+1/2' 115 'z+1/2, -y, x+1/2' 116 '-z+1/2, y, -x+1/2' 117 'z+1/2, -x, -y+1/2' 118 '-z+1/2, x, y+1/2' 119 'z+1/2, y, -x+1/2' 120 '-z+1/2, -y, x+1/2' 121 '-z+1/2, x, -y+1/2' 122 'z+1/2, -x, y+1/2' 123 '-z+1/2, -y, -x+1/2' 124 'z+1/2, y, x+1/2' 125 '-z+1/2, -x, y+1/2' 126 'z+1/2, x, -y+1/2' 127 '-z+1/2, y, x+1/2' 128 'z+1/2, -y, -x+1/2' 129 'y+1/2, z, x+1/2' 130 '-y+1/2, -z, -x+1/2' 131 'x+1/2, z, -y+1/2' 132 '-x+1/2, -z, y+1/2' 133 '-y+1/2, z, -x+1/2' 134 'y+1/2, -z, x+1/2' 135 '-x+1/2, z, y+1/2' 136 'x+1/2, -z, -y+1/2' 137 '-y+1/2, -z, x+1/2' 138 'y+1/2, z, -x+1/2' 139 '-x+1/2, -z, -y+1/2' 140 'x+1/2, z, y+1/2' 141 'y+1/2, -z, -x+1/2' 142 '-y+1/2, z, x+1/2' 143 'x+1/2, -z, y+1/2' 144 '-x+1/2, z, -y+1/2' 145 'x, y+1/2, z+1/2' 146 '-x, -y+1/2, -z+1/2' 147 '-y, x+1/2, z+1/2' 148 'y, -x+1/2, -z+1/2' 149 '-x, -y+1/2, z+1/2' 150 'x, y+1/2, -z+1/2' 151 'y, -x+1/2, z+1/2' 152 '-y, x+1/2, -z+1/2' 153 'x, -y+1/2, -z+1/2' 154 '-x, y+1/2, z+1/2' 155 '-y, -x+1/2, -z+1/2' 156 'y, x+1/2, z+1/2' 157 '-x, y+1/2, -z+1/2' 158 'x, -y+1/2, z+1/2' 159 'y, x+1/2, -z+1/2' 160 '-y, -x+1/2, z+1/2' 161 'z, x+1/2, y+1/2' 162 '-z, -x+1/2, -y+1/2' 163 'z, -y+1/2, x+1/2' 164 '-z, y+1/2, -x+1/2' 165 'z, -x+1/2, -y+1/2' 166 '-z, x+1/2, y+1/2' 167 'z, y+1/2, -x+1/2' 168 '-z, -y+1/2, x+1/2' 169 '-z, x+1/2, -y+1/2' 170 'z, -x+1/2, y+1/2' 171 '-z, -y+1/2, -x+1/2' 172 'z, y+1/2, x+1/2' 173 '-z, -x+1/2, y+1/2' 174 'z, x+1/2, -y+1/2' 175 '-z, y+1/2, x+1/2' 176 'z, -y+1/2, -x+1/2' 177 'y, z+1/2, x+1/2' 178 '-y, -z+1/2, -x+1/2' 179 'x, z+1/2, -y+1/2' 180 '-x, -z+1/2, y+1/2' 181 '-y, z+1/2, -x+1/2' 182 'y, -z+1/2, x+1/2' 183 '-x, z+1/2, y+1/2' 184 'x, -z+1/2, -y+1/2' 185 '-y, -z+1/2, x+1/2' 186 'y, z+1/2, -x+1/2' 187 '-x, -z+1/2, -y+1/2' 188 'x, z+1/2, y+1/2' 189 'y, -z+1/2, -x+1/2' 190 '-y, z+1/2, x+1/2' 191 'x, -z+1/2, y+1/2' 192 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 8 0.25 0.25 0.25 1.0 Ge Ge1 4 0.0 0.0 0.0 1.0 Pd Pd2 4 0.0 0.0 0.5 1.0
data_Li2GePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27 _cell_length_b 4.27 _cell_length_c 4.27 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GePd _chemical_formula_sum 'Li2 Ge1 Pd1' _cell_volume 55.23 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25 0.25 0.25 1.0 Li Li1 1 0.75 0.75 0.75 1.0 Ge Ge2 1 0.0 0.0 0.0 1.0 Pd Pd3 1 0.5 0.5 0.5 1.0
Li Li 1 5.2 Ge 1 2.6 2 180 Pd 1 2.6 2 0 3 0
Li Li Ge Pd 4.27 4.27 4.27 60 60 60
Li Li Ge Pd 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o -
4.3 4.3 4.3 60 60 59 Li 0.25 0.25 0.25 Li 0.75 0.75 0.75 Ge 0.00 0.00 0.00 Pd 0.50 0.50 0.50
mb-mp-gap-000206
Fm-3m Ge (1a) [Li][Ge][Li].[Li][Pd].[Li][Pd].[Li][Pd].[Li][Pd].[Li][Pd].[Li][Pd] Pd (1b) [Li][Pd][Li].[Li][Ge].[Li][Ge].[Li][Ge].[Li][Ge].[Li][Ge].[Li][Ge] Li (2c) [Li][Ge][Pd@@]1([Li])[Ge]2[Pd]([Li])[Ge@@]3([Pd@]2([Ge@@]1([Li])[Pd]3[Li])[Li])[Li]
C12Mn2N12Na2Rb4
Rb Rb Rb Rb Na Na Mn Mn C C C C C C C C C C C C N N N N N N N N N N N N
data_Rb2NaMn(CN)6 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 7.33 _cell_length_b 7.87 _cell_length_c 12.94 _cell_angle_alpha 90.0 _cell_angle_beta 123.75 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural Rb2NaMn(CN)6 _chemical_formula_sum 'Rb4 Na2 Mn2 C12 N12' _cell_volume 620.65 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 4 0.28 0.07 0.75 1.0 Na Na1 2 0.5 0.0 0.5 1.0 Mn Mn2 2 0.0 0.0 0.0 1.0 C C3 4 0.1 0.02 0.18 1.0 C C4 4 0.17 0.71 0.54 1.0 C C5 4 0.25 0.14 0.03 1.0 N N6 4 0.17 0.04 0.28 1.0 N N7 4 0.28 0.67 0.07 1.0 N N8 4 0.4 0.22 0.06 1.0
data_Rb2NaMn(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33 _cell_length_b 7.87 _cell_length_c 10.76 _cell_angle_alpha 90.0 _cell_angle_beta 90.77 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaMn(CN)6 _chemical_formula_sum 'Rb4 Na2 Mn2 C12 N12' _cell_volume 620.65 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.52 0.93 0.25 1.0 Rb Rb1 1 0.98 0.43 0.25 1.0 Rb Rb2 1 0.48 0.07 0.75 1.0 Rb Rb3 1 0.02 0.57 0.75 1.0 Na Na4 1 0.0 0.0 0.5 1.0 Na Na5 1 0.5 0.5 0.0 1.0 Mn Mn6 1 0.0 0.0 0.0 1.0 Mn Mn7 1 0.5 0.5 0.5 1.0 C C8 1 0.07 0.02 0.18 1.0 C C9 1 0.43 0.52 0.32 1.0 C C10 1 0.93 0.98 0.82 1.0 C C11 1 0.57 0.48 0.68 1.0 C C16 1 0.78 0.14 0.03 1.0 C C17 1 0.72 0.64 0.47 1.0 C C18 1 0.22 0.86 0.97 1.0 C C19 1 0.28 0.36 0.53 1.0 C C24 1 0.13 0.21 0.96 1.0 C C25 1 0.37 0.71 0.54 1.0 C C26 1 0.87 0.79 0.04 1.0 C C27 1 0.63 0.29 0.46 1.0 N N12 1 0.11 0.04 0.28 1.0 N N13 1 0.39 0.54 0.22 1.0 N N14 1 0.89 0.96 0.72 1.0 N N15 1 0.61 0.46 0.78 1.0 N N20 1 0.65 0.22 0.06 1.0 N N21 1 0.85 0.72 0.44 1.0 N N22 1 0.35 0.78 0.94 1.0 N N23 1 0.15 0.28 0.56 1.0 N N28 1 0.21 0.33 0.93 1.0 N N29 1 0.29 0.83 0.57 1.0 N N30 1 0.79 0.67 0.07 1.0 N N31 1 0.71 0.17 0.43 1.0
Rb Rb 1 5.1 Rb 2 7.1 1 88 Rb 3 5.1 1 55 2 -180 Na 3 4.4 4 66 2 -89 Na 1 4.3 2 55 5 -69 Mn 6 5.4 5 45 2 138 Mn 1 4.3 3 0 2 102 C 7 2.0 5 16 6 30 C 8 2.0 1 49 6 -21 C 8 6.0 1 81 4 -86 C 8 2.0 3 49 10 -180 C 6 3.5 2 51 10 -118 C 8 2.0 10 89 12 31 C 4 3.5 12 82 11 -21 C 8 2.0 12 89 10 151 C 3 3.5 4 46 16 -161 C 8 2.0 12 89 14 -89 C 1 3.5 6 53 2 58 C 8 2.0 10 89 16 89 N 9 1.2 5 25 7 178 N 10 1.2 6 25 8 178 N 11 1.2 14 28 12 -151 N 12 1.2 8 179 3 -11 N 13 1.2 6 26 2 94 N 14 1.2 8 179 2 74 N 15 1.2 4 80 24 -3 N 16 1.2 5 26 8 -179 N 17 1.2 4 48 3 69 N 18 1.2 8 179 4 -24 N 19 1.2 6 27 2 -8 N 20 1.2 8 179 2 24
Rb Rb Rb Rb Na Na Mn Mn C C C C C C C C C C C C N N N N N N N N N N N N 7.33 7.87 10.76 90 90 90
Rb Rb Rb Rb Na Na Mn Mn C C C C C C C C C C C C N N N N N N N N N N N N 0 21 o o o 0 26 o o - 0 14 o o - 0 29 o o o 0 17 o o o 0 9 o o o 0 8 o + o 0 20 o + o 0 30 o o o 0 18 o o o 0 25 o o o 0 13 o o o 0 24 o + o 0 12 o + o 0 31 o + o 0 19 o + o 1 24 o o o 1 12 o o o 1 31 o o o 1 19 o o o 1 30 o o o 1 18 o o o 1 25 o o o 1 13 o o o 1 8 + o o 1 28 + o - 1 16 + o - 1 27 + o o 1 20 + o o 1 15 + o o 1 21 + o o 1 9 + o o 2 29 o - o 2 17 o - o 2 26 o - o 2 14 o - o 2 27 o o o 2 15 o o o 2 28 o o o 2 16 o o o 2 22 o - o 2 10 o - o 2 31 o o o 2 19 o o o 2 11 o o o 2 24 o o + 2 12 o o + 2 23 o o o 3 11 - o o 3 23 - o o 3 25 - o o 3 22 - o o 3 13 - o o 3 30 - o + 3 18 - o + 3 10 - o o 3 27 o o o 3 15 o o o 3 28 o o o 3 16 o o o 3 29 o o o 3 17 o o o 3 26 o o o 3 14 o o o 4 25 - - o 4 22 - - o 4 31 - o o 4 29 o - o 4 20 o o o 4 27 o o o 5 28 o o - 5 26 o o - 5 21 o o o 5 23 o o - 5 24 o o o 5 30 o o o 6 10 - - - 6 18 - - o 6 12 - o o 6 14 o - - 6 16 o o - 6 8 o o o 7 15 o o o 7 9 o o o 7 17 o o o 7 19 o o o 7 11 o o o 7 13 o o o 8 20 o o o 9 21 o o o 10 22 o o o 11 23 o o o 12 24 o o o 13 25 o o o 14 26 o o o 15 27 o o o 16 28 o o o 17 29 o o o 18 30 o o o 19 31 o o o
7.3 7.9 10.8 90 90 90 Rb 0.52 0.93 0.25 Rb 0.98 0.43 0.25 Rb 0.48 0.07 0.75 Rb 0.02 0.57 0.75 Na 0.00 0.00 0.50 Na 0.50 0.50 0.00 Mn 0.00 0.00 0.00 Mn 0.50 0.50 0.50 C 0.07 0.02 0.18 C 0.43 0.52 0.32 C 0.93 0.98 0.82 C 0.57 0.48 0.68 C 0.78 0.14 0.03 C 0.72 0.64 0.47 C 0.22 0.86 0.97 C 0.28 0.36 0.53 C 0.13 0.21 0.96 C 0.37 0.71 0.54 C 0.87 0.79 0.04 C 0.63 0.29 0.46 N 0.11 0.04 0.28 N 0.39 0.54 0.22 N 0.89 0.96 0.72 N 0.61 0.46 0.78 N 0.65 0.22 0.06 N 0.85 0.72 0.44 N 0.35 0.78 0.94 N 0.15 0.28 0.56 N 0.21 0.33 0.93 N 0.29 0.83 0.57 N 0.79 0.67 0.07 N 0.71 0.17 0.43
mb-mp-gap-000210
P2_1/c Mn (2a) [C][Mn]([C])([C])([C])([C])[C] Na (2d) [N][Na].[N].[N].[N].[N].[N] C (4e) [C]#N C (4e) [C]#N C (4e) [C]#N N (4e) [C]#N N (4e) [C]#N N (4e) [C]#N Rb (4e) [C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[N][Rb].[C].[N]
C6Cd2FeN6
Cd Cd Fe C C C C C C N N N N N N
data_Cd2Fe(CN)6 _symmetry_space_group_name_H-M P-31m _cell_length_a 6.38 _cell_length_b 6.38 _cell_length_c 6.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 162 _chemical_formula_structural Cd2Fe(CN)6 _chemical_formula_sum 'Cd2 Fe1 C6 N6' _cell_volume 224.96 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 '-y, -x, -z' 8 'y, x, z' 9 '-x+y, y, -z' 10 'x-y, -y, z' 11 'x, x-y, -z' 12 '-x, -x+y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 2 0.33 0.67 0.5 1.0 Fe Fe1 1 0.0 0.0 0.0 1.0 C C2 6 0.0 0.23 0.18 1.0 N N3 6 0.0 0.37 0.3 1.0
data_Cd2Fe(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38 _cell_length_b 6.38 _cell_length_c 6.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2Fe(CN)6 _chemical_formula_sum 'Cd2 Fe1 C6 N6' _cell_volume 224.96 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.33 0.67 0.51 1.0 Cd Cd1 1 0.67 0.33 0.49 1.0 Fe Fe2 1 0.0 0.0 0.0 1.0 C C3 1 0.77 0.77 0.18 1.0 C C4 1 0.0 0.23 0.18 1.0 C C5 1 0.23 0.23 0.82 1.0 C C6 1 0.23 1.0 0.18 1.0 C C7 1 1.0 0.77 0.82 1.0 C C8 1 0.77 0.0 0.82 1.0 N N9 1 0.63 0.63 0.3 1.0 N N10 1 0.0 0.37 0.3 1.0 N N11 1 0.37 1.0 0.3 1.0 N N12 1 0.63 0.0 0.7 1.0 N N13 1 1.0 0.63 0.7 1.0 N N14 1 0.37 0.37 0.7 1.0
Cd Cd 1 3.7 Fe 2 4.9 1 68 C 2 3.2 1 56 3 85 C 3 1.9 1 23 4 -141 C 1 3.2 2 56 5 91 C 1 3.3 4 83 5 -84 C 2 3.3 6 83 4 82 C 2 3.3 6 83 8 84 N 4 1.2 2 36 1 -16 N 5 1.2 1 35 3 173 N 7 1.2 1 35 10 -74 N 9 1.2 2 35 6 65 N 8 1.2 2 35 13 74 N 6 1.2 1 36 2 16
Cd Cd Fe C C C C C C N N N N N N 6.38 6.38 6.38 90 90 120
Cd Cd Fe C C C C C C N N N N N N 0 10 o o o 0 13 - o o 0 11 o o o 0 9 o o o 0 14 o o o 0 12 o + o 1 11 o - o 1 9 o o o 1 14 o o o 1 12 o o o 1 10 + o o 1 13 o o o 2 3 - - o 2 8 - o - 2 4 o o o 2 7 - - - 2 6 o - o 2 5 o o - 3 9 o o o 4 10 o o o 5 14 o o o 6 11 o o o 7 13 o o o 8 12 o o o
6.4 6.4 6.4 90 90 119 Cd 0.33 0.67 0.51 Cd 0.67 0.33 0.49 Fe 0.00 0.00 0.00 C 0.77 0.77 0.18 C 0.00 0.23 0.18 C 0.23 0.23 0.82 C 0.23 1.00 0.18 C 1.00 0.77 0.82 C 0.77 0.00 0.82 N 0.63 0.63 0.30 N 0.00 0.37 0.30 N 0.37 1.00 0.30 N 0.63 0.00 0.70 N 1.00 0.63 0.70 N 0.37 0.37 0.70
mb-mp-gap-000215
P-3 Fe (1a) [C][Fe]([C])([C])([C])([C])[C] Cd (2d) [N][Cd]([N])([N])([N])([N])[N] C (6g) [C]#N N (6g) [C]#N
BiCe
Ce Bi
data_CeBi _symmetry_space_group_name_H-M Pm-3m _cell_length_a 3.95 _cell_length_b 3.95 _cell_length_c 3.95 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 221 _chemical_formula_structural CeBi _chemical_formula_sum 'Ce1 Bi1' _cell_volume 61.5 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.5 0.5 0.5 1.0 Bi Bi1 1 0.0 0.0 0.0 1.0
data_CeBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95 _cell_length_b 3.95 _cell_length_c 3.95 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeBi _chemical_formula_sum 'Ce1 Bi1' _cell_volume 61.5 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.0 0.0 0.0 1.0 Bi Bi1 1 0.5 0.5 0.5 1.0
Ce Bi 1 3.4
Ce Bi 3.95 3.95 3.95 90 90 90
Ce Bi 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 o + o 0 0 + o o 0 0 o o + 1 1 o + o 1 1 + o o 1 1 o o +
3.9 3.9 3.9 90 90 90 Ce 0.00 0.00 0.00 Bi 0.50 0.50 0.50
mb-mp-gap-000221
Pm-3m Bi (1a) [Bi]12[Ce]3456[Ce]781[Bi]4[Ce]1496[Bi]5[Ce]523[Ce]237[Bi]9[Ce]6745[Bi]3[Ce]347[Ce]81([Bi]23)[Bi]64 Ce (1b) [Bi]12[Ce]3[Bi]4[Ce]2[Bi]2[Ce]1[Bi]3[Ce]1342[Bi]2[Ce]4[Bi]3[Ce]3[Bi]1[Ce]2[Bi]43
Fe8Ge8Si8
Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Ge Ge Ge Ge Ge Ge Ge Ge
data_FeSiGe _symmetry_space_group_name_H-M Cmce _cell_length_a 10.15 _cell_length_b 7.96 _cell_length_c 8.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural FeSiGe _chemical_formula_sum 'Fe16 Si16 Ge16' _cell_volume 648.35 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x+1/2, y, -z+1/2' 8 'x+1/2, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x, -y+1/2, z+1/2' 12 'x, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x, y+1/2, -z+1/2' 16 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 8 0.0 0.19 0.81 1.0 Fe Fe1 8 0.22 0.0 0.0 1.0 Si Si2 16 0.13 0.46 0.77 1.0 Ge Ge3 16 0.13 0.23 0.55 1.0
data_FeSiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45 _cell_length_b 6.45 _cell_length_c 8.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 103.79 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSiGe _chemical_formula_sum 'Fe8 Si8 Ge8' _cell_volume 324.17 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.28 0.72 0.5 1.0 Fe Fe1 1 0.31 0.31 0.31 1.0 Fe Fe2 1 0.72 0.28 0.5 1.0 Fe Fe3 1 0.22 0.78 0.0 1.0 Fe Fe4 1 0.69 0.69 0.69 1.0 Fe Fe5 1 0.81 0.81 0.19 1.0 Fe Fe6 1 0.78 0.22 0.0 1.0 Fe Fe7 1 0.19 0.19 0.81 1.0 Si Si8 1 0.83 0.08 0.73 1.0 Si Si9 1 0.67 0.42 0.23 1.0 Si Si10 1 0.17 0.92 0.27 1.0 Si Si11 1 0.58 0.33 0.77 1.0 Si Si12 1 0.08 0.83 0.73 1.0 Si Si13 1 0.33 0.58 0.77 1.0 Si Si14 1 0.92 0.17 0.27 1.0 Si Si15 1 0.42 0.67 0.23 1.0 Ge Ge16 1 0.4 0.15 0.05 1.0 Ge Ge17 1 0.6 0.85 0.95 1.0 Ge Ge18 1 0.65 0.9 0.45 1.0 Ge Ge19 1 0.35 0.1 0.55 1.0 Ge Ge20 1 0.15 0.4 0.05 1.0 Ge Ge21 1 0.9 0.65 0.45 1.0 Ge Ge22 1 0.1 0.35 0.55 1.0 Ge Ge23 1 0.85 0.6 0.95 1.0
Fe Fe 1 3.1 Fe 2 3.1 1 92 Fe 1 4.1 2 69 3 131 Fe 3 3.1 1 44 2 -180 Fe 4 4.1 2 60 5 45 Fe 6 4.1 3 59 2 -78 Fe 5 4.1 2 59 1 90 Si 3 2.5 5 100 8 -73 Si 2 2.4 3 50 7 -32 Si 4 2.4 1 33 2 163 Si 5 2.4 3 50 8 32 Si 1 2.5 11 99 5 117 Si 5 2.4 1 50 8 -32 Si 7 2.4 3 33 10 149 Si 2 2.4 1 50 4 32 Ge 7 2.4 2 33 10 -163 Ge 5 2.5 14 64 12 -112 Ge 1 2.4 5 51 6 -33 Ge 3 2.4 2 51 8 33 Ge 4 2.4 2 33 16 163 Ge 3 2.4 5 51 6 33 Ge 1 2.4 2 51 8 -33 Ge 5 2.5 12 64 18 55
Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Ge Ge Ge Ge Ge Ge Ge Ge 6.45 6.45 8.03 90 90 103
Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Ge Ge Ge Ge Ge Ge Ge Ge 0 21 - o o 0 22 o o o 0 10 o o o 0 19 o + o 0 12 o o o 0 15 o o o 0 13 o o o 0 18 o o o 1 10 o - o 1 14 - o o 1 20 o o o 1 22 o o o 1 16 o o o 1 19 o o o 1 15 o o o 1 9 o o o 2 19 o o o 2 9 o o o 2 11 o o o 2 14 o o o 2 18 o - o 2 8 o o o 2 21 o o o 2 22 + o o 3 23 - o - 3 12 o o - 3 10 o o o 3 13 o o - 3 20 o o o 3 15 o o o 3 17 o o - 3 16 o + o 4 13 o o o 4 11 o o o 4 18 o o o 4 17 o o o 4 21 o o o 4 23 o o o 4 12 + o o 4 8 o + o 5 15 o o o 5 9 o o o 5 17 o o - 5 18 o o o 5 23 o o - 5 21 o o o 5 10 + o o 5 14 o + o 6 17 o - - 6 16 o o o 6 23 o o - 6 11 o o - 6 9 o o o 6 8 o o - 6 14 o o o 6 20 + o o 7 12 o - o 7 8 - o o 7 22 o o o 7 20 o o + 7 19 o o o 7 16 o o + 7 13 o o o 7 11 o o o 8 18 o - o 8 17 o - o 8 11 o o o 8 12 + - o 8 22 + o o 9 16 o o o 9 15 o o o 9 14 o o o 9 23 o o - 9 21 o o o 10 21 - o o 10 14 - + o 10 15 o o o 10 16 o + o 10 19 o + o 11 19 o o o 11 16 o o + 11 13 o o o 11 23 o o o 12 21 - o o 12 23 - o o 12 13 o o o 12 19 o + o 13 22 o o o 13 20 o o + 13 17 o o o 14 18 o - o 14 20 + o o 14 22 + o o 15 20 o o o 15 17 o o - 15 18 o o o 16 20 o o o 16 17 o - - 17 23 o o o 18 19 o + o 18 21 o o o 19 22 o o o 20 23 - o - 21 22 + o o
6.4 6.4 8.0 90 90 103 Fe 0.28 0.72 0.50 Fe 0.31 0.31 0.31 Fe 0.72 0.28 0.50 Fe 0.22 0.78 0.00 Fe 0.69 0.69 0.69 Fe 0.81 0.81 0.19 Fe 0.78 0.22 0.00 Fe 0.19 0.19 0.81 Si 0.83 0.08 0.73 Si 0.67 0.42 0.23 Si 0.17 0.92 0.27 Si 0.58 0.33 0.77 Si 0.08 0.83 0.73 Si 0.33 0.58 0.77 Si 0.92 0.17 0.27 Si 0.42 0.67 0.23 Ge 0.40 0.15 0.05 Ge 0.60 0.85 0.95 Ge 0.65 0.90 0.45 Ge 0.35 0.10 0.55 Ge 0.15 0.40 0.05 Ge 0.90 0.65 0.45 Ge 0.10 0.35 0.55 Ge 0.85 0.60 0.95
mb-mp-gap-000222
Cmce Fe (4d) [Fe]1[Si@]23[Si]4[Ge@@]56[Ge@@]71[Fe]1835[Ge@@]32[Ge@@]48[Si]6[Si@@]71[Fe]3 Fe (4f) [Fe]1[Ge@]23[Si]4[Ge@@]56[Si@@]71[Fe]1835[Ge@@]32[Si]4[Ge@@]68[Si@@]71[Fe]3 Si (8g) [Ge]1[Fe@@]23[Ge][Fe@@]45[Si]6783[Fe@@]1([Si]4)[Ge]7[Fe@@]58[Si]26 Ge (8g) [Si]1[Fe@@]23[Si][Fe@@]45[Ge@@]63[Fe@]1([Si][Fe@@]56[Ge]2)[Ge]4
F96Sb16Se80
Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
data_SbSe5F6 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 20.35 _cell_length_b 16.68 _cell_length_c 14.45 _cell_angle_alpha 90.0 _cell_angle_beta 109.85 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural SbSe5F6 _chemical_formula_sum 'Sb16 Se80 F96' _cell_volume 4614.85 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 4 0.03 0.69 0.48 1.0 Sb Sb1 4 0.15 0.09 0.03 1.0 Sb Sb2 4 0.37 0.59 0.66 1.0 Sb Sb3 4 0.37 0.57 0.11 1.0 Se Se4 4 0.01 0.1 0.2 1.0 Se Se5 4 0.02 0.67 0.9 1.0 Se Se6 4 0.05 0.22 0.27 1.0 Se Se7 4 0.06 0.74 0.17 1.0 Se Se8 4 0.08 0.57 0.19 1.0 Se Se9 4 0.1 0.61 0.72 1.0 Se Se10 4 0.16 0.73 0.96 1.0 Se Se11 4 0.19 0.65 0.85 1.0 Se Se12 4 0.2 0.62 0.36 1.0 Se Se13 4 0.24 0.7 0.26 1.0 Se Se14 4 0.27 0.18 0.74 1.0 Se Se15 4 0.29 0.1 0.87 1.0 Se Se16 4 0.29 0.17 0.37 1.0 Se Se17 4 0.34 0.22 0.54 1.0 Se Se18 4 0.4 0.12 0.36 1.0 Se Se19 4 0.41 0.07 0.9 1.0 Se Se20 4 0.45 0.17 0.6 1.0 Se Se21 4 0.46 0.23 0.36 1.0 Se Se22 4 0.46 0.11 0.06 1.0 Se Se23 4 0.48 0.74 0.46 1.0 F F24 4 0.0 0.03 0.4 1.0 F F25 4 0.05 0.05 0.98 1.0 F F26 4 0.07 0.14 0.65 1.0 F F27 4 0.1 0.18 0.39 1.0 F F28 4 0.1 0.19 0.06 1.0 F F29 4 0.12 0.56 0.1 1.0 F F30 4 0.14 0.14 0.91 1.0 F F31 4 0.16 0.05 0.16 1.0 F F32 4 0.18 0.5 0.5 1.0 F F33 4 0.22 0.12 0.63 1.0 F F34 4 0.24 0.15 0.09 1.0 F F35 4 0.29 0.66 0.61 1.0 F F36 4 0.29 0.59 0.14 1.0 F F37 4 0.32 0.54 0.74 1.0 F F38 4 0.32 0.51 0.99 1.0 F F39 4 0.32 0.72 0.34 1.0 F F40 4 0.33 0.52 0.55 1.0 F F41 4 0.36 0.67 0.03 1.0 F F42 4 0.39 0.03 0.68 1.0 F F43 4 0.41 0.66 0.77 1.0 F F44 4 0.42 0.65 0.59 1.0 F F45 4 0.42 0.63 0.23 1.0 F F46 4 0.45 0.52 0.72 1.0 F F47 4 0.46 0.55 0.08 1.0
data_SbSe5F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.45 _cell_length_b 16.68 _cell_length_c 20.35 _cell_angle_alpha 90.0 _cell_angle_beta 109.85 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbSe5F6 _chemical_formula_sum 'Sb16 Se80 F96' _cell_volume 4614.85 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.48 0.31 0.03 1.0 Sb Sb1 1 0.61 0.07 0.37 1.0 Sb Sb2 1 0.52 0.69 0.97 1.0 Sb Sb3 1 0.11 0.43 0.37 1.0 Sb Sb4 1 0.89 0.57 0.63 1.0 Sb Sb5 1 0.39 0.93 0.63 1.0 Sb Sb6 1 0.66 0.41 0.37 1.0 Sb Sb7 1 0.98 0.19 0.03 1.0 Sb Sb8 1 0.53 0.59 0.15 1.0 Sb Sb9 1 0.03 0.91 0.15 1.0 Sb Sb10 1 0.97 0.09 0.85 1.0 Sb Sb11 1 0.34 0.59 0.63 1.0 Sb Sb12 1 0.02 0.81 0.97 1.0 Sb Sb13 1 0.47 0.41 0.85 1.0 Sb Sb14 1 0.84 0.91 0.63 1.0 Sb Sb15 1 0.16 0.09 0.37 1.0 Se Se16 1 0.46 0.23 0.16 1.0 Se Se17 1 0.74 0.82 0.27 1.0 Se Se18 1 0.72 0.39 0.1 1.0 Se Se19 1 0.86 0.62 0.4 1.0 Se Se20 1 0.37 0.83 0.29 1.0 Se Se21 1 0.86 0.73 0.46 1.0 Se Se22 1 0.46 0.26 0.48 1.0 Se Se23 1 0.1 0.67 0.98 1.0 Se Se24 1 0.83 0.74 0.94 1.0 Se Se25 1 0.54 0.77 0.84 1.0 Se Se26 1 0.87 0.9 0.29 1.0 Se Se27 1 0.26 0.3 0.24 1.0 Se Se28 1 0.87 0.67 0.29 1.0 Se Se29 1 0.77 0.72 0.05 1.0 Se Se30 1 0.96 0.27 0.16 1.0 Se Se31 1 0.13 0.1 0.71 1.0 Se Se32 1 0.96 0.24 0.48 1.0 Se Se33 1 0.22 0.11 0.1 1.0 Se Se34 1 0.85 0.35 0.19 1.0 Se Se35 1 0.19 0.43 0.08 1.0 Se Se36 1 0.94 0.11 0.54 1.0 Se Se37 1 0.24 0.8 0.76 1.0 Se Se38 1 0.56 0.61 0.46 1.0 Se Se39 1 0.27 0.78 0.05 1.0 Se Se40 1 0.15 0.65 0.81 1.0 Se Se41 1 0.86 0.12 0.2 1.0 Se Se42 1 0.64 0.12 0.6 1.0 Se Se43 1 0.6 0.43 0.59 1.0 Se Se44 1 0.46 0.22 0.66 1.0 Se Se45 1 0.14 0.27 0.54 1.0 Se Se46 1 0.24 0.68 0.27 1.0 Se Se47 1 0.6 0.83 0.98 1.0 Se Se48 1 0.3 0.4 0.99 1.0 Se Se49 1 0.9 0.93 0.41 1.0 Se Se50 1 0.04 0.76 0.52 1.0 Se Se51 1 0.14 0.88 0.8 1.0 Se Se52 1 0.06 0.89 0.46 1.0 Se Se53 1 0.35 0.15 0.19 1.0 Se Se54 1 0.9 0.33 0.02 1.0 Se Se55 1 0.1 0.07 0.59 1.0 Se Se56 1 0.23 0.28 0.95 1.0 Se Se57 1 0.4 0.17 0.02 1.0 Se Se58 1 0.69 0.07 0.08 1.0 Se Se59 1 0.76 0.2 0.24 1.0 Se Se60 1 0.4 0.17 0.55 1.0 Se Se61 1 0.67 0.24 0.06 1.0 Se Se62 1 0.44 0.39 0.54 1.0 Se Se63 1 0.13 0.33 0.71 1.0 Se Se64 1 0.73 0.22 0.95 1.0 Se Se65 1 0.9 0.33 0.55 1.0 Se Se66 1 0.4 0.57 0.41 1.0 Se Se67 1 0.76 0.32 0.73 1.0 Se Se68 1 0.37 0.6 0.29 1.0 Se Se69 1 0.14 0.38 0.6 1.0 Se Se70 1 0.36 0.88 0.4 1.0 Se Se71 1 0.74 0.7 0.76 1.0 Se Se72 1 0.26 0.18 0.73 1.0 Se Se73 1 0.04 0.73 0.84 1.0 Se Se74 1 0.63 0.17 0.71 1.0 Se Se75 1 0.04 0.72 0.34 1.0 Se Se76 1 0.2 0.9 0.01 1.0 Se Se77 1 0.64 0.62 0.8 1.0 Se Se78 1 0.81 0.57 0.92 1.0 Se Se79 1 0.7 0.6 0.01 1.0 Se Se80 1 0.78 0.89 0.9 1.0 Se Se81 1 0.64 0.23 0.54 1.0 Se Se82 1 0.17 0.26 0.06 1.0 Se Se83 1 0.6 0.83 0.45 1.0 Se Se84 1 0.8 0.1 0.99 1.0 Se Se85 1 0.54 0.74 0.52 1.0 Se Se86 1 0.54 0.78 0.34 1.0 Se Se87 1 0.65 0.85 0.81 1.0 Se Se88 1 0.96 0.28 0.66 1.0 Se Se89 1 0.63 0.4 0.71 1.0 Se Se90 1 0.33 0.76 0.94 1.0 Se Se91 1 0.36 0.77 0.46 1.0 Se Se92 1 0.28 0.61 0.9 1.0 Se Se93 1 0.1 0.67 0.45 1.0 Se Se94 1 0.31 0.93 0.92 1.0 Se Se95 1 0.36 0.38 0.2 1.0 F F96 1 0.91 0.85 0.58 1.0 F F97 1 0.09 0.14 0.86 1.0 F F98 1 0.23 0.66 0.59 1.0 F F99 1 0.26 0.54 0.68 1.0 F F100 1 0.94 0.19 0.9 1.0 F F101 1 0.35 0.14 0.93 1.0 F F102 1 1.0 1.0 0.82 1.0 F F103 1 0.89 0.84 0.71 1.0 F F104 1 0.66 0.72 0.68 1.0 F F105 1 0.5 0.5 0.82 1.0 F F106 1 0.45 0.52 0.67 1.0 F F107 1 0.97 0.67 0.64 1.0 F F108 1 0.5 0.5 0.18 1.0 F F109 1 0.18 0.53 0.39 1.0 F F110 1 0.64 0.09 0.29 1.0 F F111 1 0.73 0.13 0.42 1.0 F F112 1 0.58 0.05 0.46 1.0 F F113 1 0.4 0.94 0.88 1.0 F F114 1 0.51 0.99 0.68 1.0 F F115 1 0.86 0.59 0.71 1.0 F F116 1 0.13 0.62 0.22 1.0 F F117 1 0.36 0.91 0.71 1.0 F F118 1 0.22 0.02 0.45 1.0 F F119 1 0.39 0.82 0.1 1.0 F F120 1 0.41 0.65 0.58 1.0 F F121 1 0.6 0.06 0.12 1.0 F F122 1 0.84 0.05 0.84 1.0 F F123 1 0.1 0.44 0.12 1.0 F F124 1 0.09 0.85 0.24 1.0 F F125 1 0.05 0.02 0.33 1.0 F F126 1 0.08 0.45 0.46 1.0 F F127 1 0.41 0.64 0.14 1.0 F F128 1 0.06 0.81 0.1 1.0 F F129 1 0.1 0.47 1.0 1.0 F F130 1 0.65 0.86 0.07 1.0 F F131 1 0.44 0.31 0.9 1.0 F F132 1 0.89 0.68 0.1 1.0 F F133 1 0.74 0.46 0.32 1.0 F F134 1 0.82 0.47 0.61 1.0 F F135 1 0.6 0.03 1.0 1.0 F F136 1 0.84 0.22 0.32 1.0 F F137 1 0.87 0.38 0.78 1.0 F F138 1 0.72 0.48 0.45 1.0 F F139 1 0.85 0.36 0.93 1.0 F F140 1 0.91 0.86 0.14 1.0 F F141 1 0.52 0.45 0.95 1.0 F F142 1 0.41 0.35 0.76 1.0 F F143 1 0.09 0.15 0.42 1.0 F F144 1 0.63 0.88 0.22 1.0 F F145 1 0.98 0.95 0.05 1.0 F F146 1 0.77 0.63 0.58 1.0 F F147 1 0.55 0.48 0.33 1.0 F F148 1 0.99 0.49 0.32 1.0 F F149 1 0.56 0.69 0.1 1.0 F F150 1 0.73 0.84 0.59 1.0 F F151 1 0.34 0.28 0.32 1.0 F F152 1 0.37 0.12 0.78 1.0 F F153 1 0.42 0.95 0.54 1.0 F F154 1 0.53 0.17 0.36 1.0 F F155 1 0.59 0.36 0.86 1.0 F F156 1 0.77 0.34 0.41 1.0 F F157 1 0.28 0.52 0.55 1.0 F F158 1 0.14 0.41 0.29 1.0 F F159 1 0.03 0.33 0.36 1.0 F F160 1 0.61 0.34 0.29 1.0 F F161 1 0.23 0.37 0.42 1.0 F F162 1 0.66 0.55 0.16 1.0 F F163 1 0.34 0.45 0.84 1.0 F F164 1 0.24 0.04 0.32 1.0 F F165 1 0.02 0.05 0.95 1.0 F F166 1 0.91 0.15 0.76 1.0 F F167 1 0.32 0.03 0.61 1.0 F F168 1 0.16 0.78 0.68 1.0 F F169 1 0.59 0.65 0.24 1.0 F F170 1 0.95 0.98 0.67 1.0 F F171 1 0.47 0.83 0.64 1.0 F F172 1 0.27 0.87 0.58 1.0 F F173 1 0.11 0.16 0.29 1.0 F F174 1 0.39 0.66 0.71 1.0 F F175 1 0.9 0.56 0.88 1.0 F F176 1 0.76 0.96 0.68 1.0 F F177 1 0.27 0.16 0.41 1.0 F F178 1 0.9 0.53 0.0 1.0 F F179 1 0.68 0.97 0.39 1.0 F F180 1 0.15 0.64 0.07 1.0 F F181 1 0.01 0.51 0.68 1.0 F F182 1 0.92 0.55 0.54 1.0 F F183 1 0.16 0.95 0.16 1.0 F F184 1 0.48 0.55 0.05 1.0 F F185 1 0.11 0.32 0.9 1.0 F F186 1 0.61 0.18 0.9 1.0 F F187 1 0.59 0.35 0.42 1.0 F F188 1 0.4 0.97 0.0 1.0 F F189 1 0.0 0.0 0.18 1.0 F F190 1 0.78 0.98 0.55 1.0 F F191 1 0.49 0.01 0.32 1.0
Sb Sb 1 7.7 Sb 2 16.3 1 106 Sb 2 9.4 1 73 3 36 Sb 2 10.0 3 37 4 112 Sb 3 7.7 5 61 4 -64 Sb 2 5.7 5 31 1 -9 Sb 1 7.5 7 91 2 -82 Sb 1 5.2 7 51 4 84 Sb 9 8.9 4 60 6 -61 Sb 5 9.0 2 59 7 179 Sb 6 5.7 4 31 3 9 Sb 3 7.5 12 91 6 82 Sb 3 5.2 12 51 11 -36 Sb 5 5.7 6 42 12 -177 Sb 4 5.7 2 42 7 177 Se 1 2.9 2 19 7 -90 Se 9 4.8 15 34 7 -138 Se 1 3.5 9 64 17 -103 Se 18 4.2 7 34 5 37 Se 10 4.9 18 22 9 97 Se 20 2.3 18 67 5 -24 Se 2 4.7 16 50 7 37 Se 13 2.6 3 47 14 31 Se 3 4.9 15 35 5 74 Se 3 2.9 25 56 6 5 Se 18 2.3 22 87 20 -120 Se 17 3.9 4 10 16 50 Se 20 2.4 18 46 22 -138 Se 29 4.8 18 73 9 65 Se 8 2.9 19 42 1 -128 Se 14 7.0 16 41 23 -159 Se 7 5.0 2 64 5 49 Se 17 3.8 28 64 1 -95 Se 19 2.3 31 37 8 176 Se 28 3.8 17 81 1 6 Se 33 2.5 2 60 11 36 Se 26 4.1 6 61 12 -68 Se 7 4.5 22 51 5 78 Se 21 4.8 9 52 10 -22 Se 38 3.0 24 37 13 -134 Se 31 3.2 35 85 8 -92 Se 23 3.7 2 65 37 -46 Se 23 3.8 39 36 5 37 Se 43 3.6 23 60 44 72 Se 4 4.3 32 4 45 9 Se 21 3.1 10 70 40 -81 Se 3 2.6 26 58 25 64 Se 14 4.3 24 39 41 -148 Se 27 2.4 22 53 18 135 Se 38 4.9 12 62 6 79 Se 38 2.2 41 93 13 -18 Se 51 2.5 6 60 38 140 Se 34 2.3 17 37 28 -58 Se 8 2.6 31 58 19 32 Se 32 2.4 46 53 16 -18 Se 49 2.3 14 93 32 14 Se 1 2.6 17 58 34 -32 Se 42 3.0 58 35 17 165 Se 42 2.2 35 52 59 -82 Se 45 2.3 23 41 43 -84 Se 19 2.5 1 53 59 7 Se 44 2.3 23 40 45 -75 Se 46 3.6 32 57 57 -18 Se 14 4.8 11 25 45 136 Se 33 2.4 37 99 5 -9 Se 39 2.3 47 41 63 0 Se 44 3.7 43 52 45 90 Se 47 2.3 67 40 39 73 Se 46 2.3 64 39 12 -27 Se 21 2.4 47 101 6 -9 Se 25 3.4 26 63 5 8 Se 32 2.3 64 52 56 96 Se 41 2.4 24 47 13 -20 Se 43 2.4 45 42 68 49 Se 53 3.6 51 70 47 25 Se 40 2.3 10 59 21 -122 Se 72 2.2 26 54 25 96 Se 25 2.9 78 51 72 -121 Se 30 2.3 19 30 9 -92 Se 25 2.5 48 60 26 89 Se 43 2.3 23 41 44 -47 Se 34 2.5 36 13 28 135 Se 71 3.4 21 79 39 47 Se 65 2.3 11 59 75 122 Se 84 2.4 39 41 71 64 Se 84 2.3 21 40 39 59 Se 81 2.3 26 37 72 58 Se 66 2.3 37 68 33 -139 Se 68 2.3 44 40 63 -73 Se 3 2.8 38 39 41 -67 Se 71 2.3 86 41 67 47 Se 41 2.3 91 46 24 -78 Se 76 2.3 51 41 53 139 Se 91 2.9 52 51 38 121 Se 28 2.2 36 51 17 51 F 15 1.9 22 26 50 -74 F 57 3.2 32 35 73 -174 F 12 1.9 94 33 51 -6 F 12 1.9 99 90 70 -41 F 11 2.0 85 54 65 37 F 57 3.0 98 69 73 -58 F 15 4.0 81 51 97 -86 F 15 1.9 97 91 103 -57 F 72 1.8 86 4 78 -77 F 14 1.9 78 17 100 -20 F 12 1.9 100 92 106 35 F 5 1.9 97 32 104 -81 F 9 1.9 96 17 69 111 F 4 1.9 94 41 67 -15 F 2 1.9 60 25 17 63 F 2 1.9 111 89 37 20 F 2 1.9 112 90 43 -9 F 95 1.8 48 51 91 -120 F 6 1.9 88 51 114 95 F 5 1.9 108 90 72 -24 F 47 1.8 69 101 110 -61 F 6 1.9 115 91 38 8 F 16 1.9 61 58 56 -53 F 40 1.8 77 96 21 -56 F 12 1.9 107 89 99 -40 F 59 1.8 111 33 58 -37 F 11 1.9 101 89 85 36 F 36 1.8 83 93 28 -62 F 10 1.9 76 23 47 -58 F 16 1.9 119 89 56 -82 F 4 1.9 110 90 70 25 F 9 1.9 109 91 120 -7 F 10 2.0 125 91 77 49 F 49 3.2 24 39 57 -33 F 30 3.0 18 53 120 45 F 14 2.0 102 11 49 62 F 30 1.8 80 96 29 56 F 7 1.9 20 41 109 52 F 5 1.9 116 90 66 27 F 85 3.2 102 29 65 172 F 60 1.8 33 4 42 -77 F 68 1.8 90 101 135 61 F 7 1.9 134 90 135 19 F 65 3.0 138 33 101 96 F 133 3.1 30 77 27 -35 F 14 1.9 132 84 106 -1 F 14 1.9 132 91 106 178 F 16 1.9 126 89 119 -89 F 18 1.8 27 101 131 -56 F 141 2.7 133 112 30 -92 F 5 1.9 116 89 135 89 F 7 1.9 139 89 134 -92 F 29 3.4 35 37 20 65 F 9 2.0 128 89 131 -10 F 15 1.9 97 89 104 -90 F 28 1.8 23 4 96 77 F 73 1.8 32 101 102 56 F 6 1.9 115 90 71 -9 F 2 1.9 111 90 113 78 F 14 1.9 143 90 142 80 F 7 1.9 139 89 134 90 F 12 1.9 107 89 99 49 F 4 1.9 110 90 28 -24 F 4 1.9 159 90 127 -78 F 7 1.9 134 90 157 -90 F 4 1.9 159 89 127 14 F 9 1.9 150 89 109 92 F 14 1.9 143 90 132 -89 F 16 1.9 119 90 126 -92 F 98 2.7 57 109 102 101 F 11 1.9 123 90 101 -91 F 61 3.0 56 36 119 -86 F 38 1.8 99 39 51 7 F 9 1.9 163 90 128 -88 F 15 1.9 97 89 104 92 F 6 1.9 115 89 118 -90 F 6 1.9 118 89 154 14 F 16 1.9 165 90 144 133 F 12 1.9 100 90 99 90 F 79 1.8 116 33 25 -99 F 15 1.9 104 90 151 90 F 16 1.9 119 89 144 89 F 80 3.2 133 61 55 -28 F 84 3.0 50 36 145 -60 F 40 3.0 117 33 129 -96 F 64 3.4 41 37 70 -65 F 5 1.9 108 90 147 90 F 10 1.9 125 90 129 -89 F 9 1.9 150 84 109 1 F 57 1.8 98 69 49 24 F 65 1.8 156 69 85 -24 F 7 1.9 148 89 139 89 F 77 3.2 120 61 131 -13 F 126 2.9 174 76 165 -87 F 15 1.9 171 89 151 -49 F 2 1.9 155 89 113 90
Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 14.45 16.68 20.35 90 109 90
Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 131 o o - 0 57 o o o 0 16 o o o 0 48 o o - 0 61 o o o 0 141 o o - 1 191 o o o 1 112 o o o 1 154 o o o 1 179 o - o 1 110 o o o 1 111 o o o 2 184 o o + 2 90 o o o 2 79 o o + 2 47 o o o 2 25 o o o 2 149 o o + 3 159 o o o 3 148 - o o 3 126 o o o 3 158 o o o 3 161 o o o 3 109 o o o 4 134 o o o 4 146 o o o 4 115 o o o 4 182 o o o 4 181 + o o 4 107 o o o 5 172 o o o 5 117 o o o 5 167 o + o 5 171 o o o 5 153 o o o 5 114 o o o 6 160 o o o 6 187 o o o 6 147 o o o 6 156 o o o 6 133 o o o 6 138 o o o 7 84 o o - 7 100 o o - 7 54 o o o 7 30 o o o 7 165 + o - 7 82 + o o 8 184 o o o 8 108 o o o 8 127 o o o 8 162 o o o 8 149 o o o 8 169 o o o 9 140 - o o 9 145 - o o 9 189 o + o 9 128 o o o 9 124 o o o 9 183 o o o 10 122 o o o 10 166 o o o 10 100 o o o 10 102 o - o 10 165 + o o 10 97 + o o 11 157 o o o 11 99 o o o 11 98 o o o 11 106 o o o 11 120 o o o 11 174 o o o 12 24 - o o 12 145 - o + 12 73 o o o 12 23 o o o 12 128 o o + 12 76 o o + 13 142 o o o 13 131 o o o 13 163 o o o 13 155 o o o 13 105 o o o 13 141 o o o 14 150 o o o 14 190 o o o 14 176 o o o 14 96 o o o 14 103 o o o 14 170 o o o 15 125 o o o 15 173 o o o 15 143 o o o 15 164 o o o 15 118 o o o 15 177 o o o 16 57 o o o 16 53 o o o 17 144 o o o 17 26 o o o 18 61 o o o 18 34 o o o 19 21 o o o 19 28 o o o 20 70 o o o 20 86 o o o 21 50 + o o 22 60 o o o 22 62 o o o 22 81 o o o 23 180 o o + 23 73 o o o 24 78 o o o 24 29 o o + 24 80 o o o 25 87 o o o 25 47 o o o 26 49 o o o 27 151 o o o 27 95 o o o 28 75 + o o 29 132 o o o 29 79 o o o 30 54 o o o 30 34 o o o 31 55 o o o 31 72 o o o 32 36 o o o 32 65 o o o 32 45 + o o 33 82 o o o 33 53 o o o 35 129 o o - 35 123 o o o 35 48 o o - 35 82 o o o 36 55 + o o 37 168 o o o 37 51 o o o 38 66 o o o 38 85 o o o 39 119 o o o 39 76 o o o 39 90 o o - 40 73 o o o 40 92 o o o 41 59 o o o 42 74 o o o 42 81 o o o 43 62 o o o 43 89 o o o 44 60 o o o 44 74 o o o 45 69 o o o 46 116 o o o 46 68 o o o 47 130 o o + 48 56 o o o 49 52 + o o 50 93 o o o 50 52 o o o 54 139 o o - 56 185 o o o 56 82 o o + 57 101 o o - 58 135 o o - 58 121 o o o 58 61 o o o 58 84 o o - 59 136 o o o 61 64 o o - 63 88 - o o 63 69 o o o 64 186 o o o 64 84 o o o 65 88 o o o 66 68 o o o 67 137 o o o 67 89 o o o 70 91 o o o 71 104 o o o 71 77 o o o 72 152 o o o 75 93 o o o 76 94 o o - 78 175 o o o 78 178 o o + 78 79 o o + 80 87 o o o 83 86 o o o 83 85 o o o 85 91 o o o 90 92 o o o 90 94 o o o 94 113 o o o 94 188 o o +
14.5 16.7 20.3 90 109 90 Sb 0.48 0.31 0.03 Sb 0.61 0.07 0.37 Sb 0.52 0.69 0.97 Sb 0.11 0.43 0.37 Sb 0.89 0.57 0.63 Sb 0.39 0.93 0.63 Sb 0.66 0.41 0.37 Sb 0.98 0.19 0.03 Sb 0.53 0.59 0.15 Sb 0.03 0.91 0.15 Sb 0.97 0.09 0.85 Sb 0.34 0.59 0.63 Sb 0.02 0.81 0.97 Sb 0.47 0.41 0.85 Sb 0.84 0.91 0.63 Sb 0.16 0.09 0.37 Se 0.46 0.23 0.16 Se 0.74 0.82 0.27 Se 0.72 0.39 0.10 Se 0.86 0.62 0.40 Se 0.37 0.83 0.29 Se 0.86 0.73 0.46 Se 0.46 0.26 0.48 Se 0.10 0.67 0.98 Se 0.83 0.74 0.94 Se 0.54 0.77 0.84 Se 0.87 0.90 0.29 Se 0.26 0.30 0.24 Se 0.87 0.67 0.29 Se 0.77 0.72 0.05 Se 0.96 0.27 0.16 Se 0.13 0.10 0.71 Se 0.96 0.24 0.48 Se 0.22 0.11 0.10 Se 0.85 0.35 0.19 Se 0.19 0.43 0.08 Se 0.94 0.11 0.54 Se 0.24 0.80 0.76 Se 0.56 0.61 0.46 Se 0.27 0.78 0.05 Se 0.15 0.65 0.81 Se 0.86 0.12 0.20 Se 0.64 0.12 0.60 Se 0.60 0.43 0.59 Se 0.46 0.22 0.66 Se 0.14 0.27 0.54 Se 0.24 0.68 0.27 Se 0.60 0.83 0.98 Se 0.30 0.40 0.99 Se 0.90 0.93 0.41 Se 0.04 0.76 0.52 Se 0.14 0.88 0.80 Se 0.06 0.89 0.46 Se 0.35 0.15 0.19 Se 0.90 0.33 0.02 Se 0.10 0.07 0.59 Se 0.23 0.28 0.95 Se 0.40 0.17 0.02 Se 0.69 0.07 0.08 Se 0.76 0.20 0.24 Se 0.40 0.17 0.55 Se 0.67 0.24 0.06 Se 0.44 0.39 0.54 Se 0.13 0.33 0.71 Se 0.73 0.22 0.95 Se 0.90 0.33 0.55 Se 0.40 0.57 0.41 Se 0.76 0.32 0.73 Se 0.37 0.60 0.29 Se 0.14 0.38 0.60 Se 0.36 0.88 0.40 Se 0.74 0.70 0.76 Se 0.26 0.18 0.73 Se 0.04 0.73 0.84 Se 0.63 0.17 0.71 Se 0.04 0.72 0.34 Se 0.20 0.90 0.01 Se 0.64 0.62 0.80 Se 0.81 0.57 0.92 Se 0.70 0.60 0.01 Se 0.78 0.89 0.90 Se 0.64 0.23 0.54 Se 0.17 0.26 0.06 Se 0.60 0.83 0.45 Se 0.80 0.10 0.99 Se 0.54 0.74 0.52 Se 0.54 0.78 0.34 Se 0.65 0.85 0.81 Se 0.96 0.28 0.66 Se 0.63 0.40 0.71 Se 0.33 0.76 0.94 Se 0.36 0.77 0.46 Se 0.28 0.61 0.90 Se 0.10 0.67 0.45 Se 0.31 0.93 0.92 Se 0.36 0.38 0.20 F 0.91 0.85 0.58 F 0.09 0.14 0.86 F 0.23 0.66 0.59 F 0.26 0.54 0.68 F 0.94 0.19 0.90 F 0.35 0.14 0.93 F 1.00 1.00 0.82 F 0.89 0.84 0.71 F 0.66 0.72 0.68 F 0.50 0.50 0.82 F 0.45 0.52 0.67 F 0.97 0.67 0.64 F 0.50 0.50 0.18 F 0.18 0.53 0.39 F 0.64 0.09 0.29 F 0.73 0.13 0.42 F 0.58 0.05 0.46 F 0.40 0.94 0.88 F 0.51 0.99 0.68 F 0.86 0.59 0.71 F 0.13 0.62 0.22 F 0.36 0.91 0.71 F 0.22 0.02 0.45 F 0.39 0.82 0.10 F 0.41 0.65 0.58 F 0.60 0.06 0.12 F 0.84 0.05 0.84 F 0.10 0.44 0.12 F 0.09 0.85 0.24 F 0.05 0.02 0.33 F 0.08 0.45 0.46 F 0.41 0.64 0.14 F 0.06 0.81 0.10 F 0.10 0.47 1.00 F 0.65 0.86 0.07 F 0.44 0.31 0.90 F 0.89 0.68 0.10 F 0.74 0.46 0.32 F 0.82 0.47 0.61 F 0.60 0.03 1.00 F 0.84 0.22 0.32 F 0.87 0.38 0.78 F 0.72 0.48 0.45 F 0.85 0.36 0.93 F 0.91 0.86 0.14 F 0.52 0.45 0.95 F 0.41 0.35 0.76 F 0.09 0.15 0.42 F 0.63 0.88 0.22 F 0.98 0.95 0.05 F 0.77 0.63 0.58 F 0.55 0.48 0.33 F 0.99 0.49 0.32 F 0.56 0.69 0.10 F 0.73 0.84 0.59 F 0.34 0.28 0.32 F 0.37 0.12 0.78 F 0.42 0.95 0.54 F 0.53 0.17 0.36 F 0.59 0.36 0.86 F 0.77 0.34 0.41 F 0.28 0.52 0.55 F 0.14 0.41 0.29 F 0.03 0.33 0.36 F 0.61 0.34 0.29 F 0.23 0.37 0.42 F 0.66 0.55 0.16 F 0.34 0.45 0.84 F 0.24 0.04 0.32 F 0.02 0.05 0.95 F 0.91 0.15 0.76 F 0.32 0.03 0.61 F 0.16 0.78 0.68 F 0.59 0.65 0.24 F 0.95 0.98 0.67 F 0.47 0.83 0.64 F 0.27 0.87 0.58 F 0.11 0.16 0.29 F 0.39 0.66 0.71 F 0.90 0.56 0.88 F 0.76 0.96 0.68 F 0.27 0.16 0.41 F 0.90 0.53 0.00 F 0.68 0.97 0.39 F 0.15 0.64 0.07 F 0.01 0.51 0.68 F 0.92 0.55 0.54 F 0.16 0.95 0.16 F 0.48 0.55 0.05 F 0.11 0.32 0.90 F 0.61 0.18 0.90 F 0.59 0.35 0.42 F 0.40 0.97 0.00 F 0.00 0.00 0.18 F 0.78 0.98 0.55 F 0.49 0.01 0.32
mb-mp-gap-000224
P2_1/c F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb] F (4e) F[Sb](F)F.[F] F (4e) F[Sb](F)F.[F] F (4e) F[Sb](F)F.[F] Sb (4e) F[Sb](F)F.[F].[F].[F] Sb (4e) F[Sb](F)F.[F].[F].[F] Sb (4e) F[Sb](F)F.[F].[F].[F] F (4e) F[Sb](F)F.[F].[F].[Sb] Se (4e) F[Se] F (4e) F[Se] F (4e) F[Se] F (4e) F[Se] F (4e) F[Se] F (4e) F[Se] F (4e) F[Se] Se (4e) F[Se]F Se (4e) F[Se][Se] Se (4e) F[Se][Se] Se (4e) F[Se][Se] Se (4e) F[Se][Se][Se].[Sb] Se (4e) [Se]=[Se].[F].[Se] Sb (4e) [Se][Se][Sb]([Se][Se])[Se].[F].[F] Se (4e) [Se][Se][Se] Se (4e) [Se][Se][Se] Se (4e) [Se][Se][Se] Se (4e) [Se][Se][Se].[F] Se (4e) [Se][Se][Se].[F] Se (4e) [Se][Se][Se].[F] Se (4e) [Se][Se][Se].[F].[F] Se (4e) [Se][Se][Se].[F].[F] Se (4e) [Se][Se][Se].[F].[F].[F].[F].[Se] Se (4e) [Se][Se][Se].[Se] Se (4e) [Se][Se][Se].[Se] Se (4e) [Se][Se][Se].[Se].[Se].[Sb] Se (4e) [Se][Se][Se][Sb].[F].[Se]
C4H32N12Ni2O14S6
Ni Ni H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C S S S S S S N N N N N N N N N N N N O O O O O O O O O O O O O O
data_NiH16C2S3N6O7 _symmetry_space_group_name_H-M P2_1/m _cell_length_a 6.54 _cell_length_b 16.63 _cell_length_c 7.04 _cell_angle_alpha 90.0 _cell_angle_beta 100.71 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 11 _chemical_formula_structural NiH16C2S3N6O7 _chemical_formula_sum 'Ni2 H32 C4 S6 N12 O14' _cell_volume 752.07 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z' 4 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 2 0.0 0.0 0.0 1.0 H H1 4 0.07 0.15 0.05 1.0 H H2 4 0.11 0.15 0.52 1.0 H H3 4 0.18 0.12 0.87 1.0 H H4 4 0.28 0.59 0.67 1.0 H H5 4 0.32 0.02 0.63 1.0 H H6 4 0.35 0.17 0.62 1.0 H H7 4 0.45 0.16 0.14 1.0 H H8 2 0.34 0.75 0.42 1.0 H H9 2 0.35 0.75 0.21 1.0 C C10 4 0.43 0.04 0.21 1.0 S S11 4 0.29 0.55 0.2 1.0 S S12 2 0.19 0.75 0.78 1.0 N N13 4 0.16 0.11 0.01 1.0 N N14 4 0.36 0.1 0.13 1.0 N N15 4 0.37 0.53 0.69 1.0 O O16 4 0.12 0.68 0.66 1.0 O O17 4 0.23 0.13 0.61 1.0 O O18 2 0.09 0.75 0.96 1.0 O O19 2 0.42 0.75 0.84 1.0 O O20 2 0.44 0.75 0.34 1.0
data_NiH16C2S3N6O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04 _cell_length_b 16.63 _cell_length_c 6.54 _cell_angle_alpha 90.0 _cell_angle_beta 100.71 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH16C2S3N6O7 _chemical_formula_sum 'Ni2 H32 C4 S6 N12 O14' _cell_volume 752.07 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.0 0.5 0.0 1.0 Ni Ni1 1 0.0 0.0 0.0 1.0 H H2 1 0.05 0.65 0.07 1.0 H H3 1 0.95 0.15 0.93 1.0 H H4 1 0.95 0.35 0.93 1.0 H H5 1 0.05 0.85 0.07 1.0 H H6 1 0.87 0.62 0.18 1.0 H H7 1 0.13 0.12 0.82 1.0 H H8 1 0.13 0.38 0.82 1.0 H H9 1 0.87 0.88 0.18 1.0 H H10 1 0.14 0.66 0.45 1.0 H H11 1 0.86 0.16 0.55 1.0 H H12 1 0.86 0.34 0.55 1.0 H H13 1 0.14 0.84 0.45 1.0 H H14 1 0.33 0.59 0.72 1.0 H H15 1 0.67 0.09 0.28 1.0 H H16 1 0.67 0.41 0.28 1.0 H H17 1 0.33 0.91 0.72 1.0 H H18 1 0.37 0.48 0.68 1.0 H H19 1 0.63 0.98 0.32 1.0 H H20 1 0.63 0.52 0.32 1.0 H H21 1 0.37 0.02 0.68 1.0 H H22 1 0.21 0.25 0.35 1.0 H H23 1 0.79 0.75 0.65 1.0 H H24 1 0.42 0.25 0.34 1.0 H H25 1 0.58 0.75 0.66 1.0 H H26 1 0.48 0.35 0.89 1.0 H H27 1 0.52 0.85 0.11 1.0 H H28 1 0.52 0.65 0.11 1.0 H H29 1 0.48 0.15 0.89 1.0 H H30 1 0.38 0.33 0.65 1.0 H H31 1 0.62 0.83 0.35 1.0 H H32 1 0.62 0.67 0.35 1.0 H H33 1 0.38 0.17 0.65 1.0 C C34 1 0.21 0.54 0.43 1.0 C C35 1 0.79 0.04 0.57 1.0 C C36 1 0.79 0.46 0.57 1.0 C C37 1 0.21 0.96 0.43 1.0 S S38 1 0.2 0.45 0.29 1.0 S S39 1 0.8 0.95 0.71 1.0 S S40 1 0.8 0.55 0.71 1.0 S S41 1 0.2 0.05 0.29 1.0 S S42 1 0.78 0.25 0.19 1.0 S S43 1 0.22 0.75 0.81 1.0 N N44 1 0.01 0.61 0.16 1.0 N N45 1 0.99 0.11 0.84 1.0 N N46 1 0.99 0.39 0.84 1.0 N N47 1 0.01 0.89 0.16 1.0 N N48 1 0.13 0.6 0.36 1.0 N N49 1 0.87 0.1 0.64 1.0 N N50 1 0.87 0.4 0.64 1.0 N N51 1 0.13 0.9 0.36 1.0 N N52 1 0.31 0.53 0.63 1.0 N N53 1 0.69 0.03 0.37 1.0 N N54 1 0.69 0.47 0.37 1.0 N N55 1 0.31 0.97 0.63 1.0 O O56 1 0.96 0.25 0.09 1.0 O O57 1 0.04 0.75 0.91 1.0 O O58 1 0.84 0.25 0.42 1.0 O O59 1 0.16 0.75 0.58 1.0 O O60 1 0.66 0.32 0.12 1.0 O O61 1 0.34 0.82 0.88 1.0 O O62 1 0.34 0.68 0.88 1.0 O O63 1 0.66 0.18 0.12 1.0 O O64 1 0.34 0.25 0.44 1.0 O O65 1 0.66 0.75 0.56 1.0 O O66 1 0.39 0.37 0.77 1.0 O O67 1 0.61 0.87 0.23 1.0 O O68 1 0.61 0.63 0.23 1.0 O O69 1 0.39 0.13 0.77 1.0
Ni Ni 1 8.3 H 1 2.6 2 168 H 2 8.5 1 73 3 -16 H 4 3.2 1 55 3 -4 H 3 3.2 1 168 5 165 H 3 5.7 1 91 5 40 H 2 5.6 4 41 5 -78 H 8 4.4 1 40 5 63 H 7 4.4 6 56 3 180 H 3 2.4 1 102 6 157 H 4 2.4 5 89 8 78 H 5 2.4 12 52 4 180 H 6 2.4 11 52 3 -180 H 11 2.3 9 42 3 -137 H 12 2.3 4 140 13 -143 H 13 2.3 7 42 5 137 H 14 2.3 6 140 11 143 H 15 1.8 9 39 11 -107 H 10 2.6 18 35 14 102 H 17 1.8 7 39 19 17 H 8 2.6 16 35 12 -102 H 8 3.8 9 55 16 -32 H 7 3.8 10 55 15 -32 H 23 1.6 16 39 17 -7 H 24 1.6 15 39 18 -7 H 9 2.5 19 62 5 -1 H 10 2.5 20 62 6 -1 H 7 2.5 21 62 28 -21 H 8 2.5 22 62 27 -21 H 27 1.6 9 66 23 15 H 28 1.6 10 66 24 15 H 29 1.6 7 66 24 -15 H 30 1.6 8 66 23 -15 C 19 2.0 15 66 11 2 C 16 2.1 12 56 4 -27 C 21 2.0 17 66 13 -2 C 18 2.1 14 56 6 27 S 35 1.7 1 49 19 4 S 20 2.7 32 75 24 -8 S 37 1.7 21 92 33 13 S 2 2.3 22 19 34 15 S 12 2.8 13 56 25 61 S 11 2.8 14 56 26 61 N 3 1.0 1 48 11 -29 N 4 1.0 12 60 36 44 N 5 1.0 13 60 37 -44 N 6 1.0 14 60 38 -44 N 11 1.0 35 34 45 -6 N 12 1.0 36 34 46 -6 N 13 1.0 37 34 47 6 N 14 1.0 38 34 48 6 N 19 1.0 15 30 35 -2 N 16 1.0 36 33 50 178 N 21 1.0 17 30 37 2 N 18 1.0 38 33 52 -178 O 43 1.5 12 109 13 103 O 44 1.5 14 109 11 -103 O 43 1.5 12 34 13 6 O 44 1.5 11 34 14 6 O 43 1.5 17 31 59 161 O 44 1.5 18 31 60 161 O 44 1.5 15 31 60 -161 O 43 1.5 16 31 59 -161 O 25 1.0 23 38 34 -34 O 26 1.0 24 38 32 34 O 31 1.0 27 37 9 38 O 32 1.0 28 37 10 38 O 33 1.0 29 37 7 -38 O 34 1.0 30 37 8 -38
Ni Ni H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C S S S S S S N N N N N N N N N N N N O O O O O O O O O O O O O O 7.04 16.63 6.54 90 100 90
Ni Ni H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C S S S S S S N N N N N N N N N N N N O O O O O O O O O O O O O O 0 46 - o - 0 40 - o - 0 6 - o o 0 8 o o - 0 38 o o o 0 44 o o o 1 39 - - - 1 9 - - o 1 45 - o - 1 47 o - o 1 7 o o - 1 41 o o o 2 44 o o o 3 45 o o o 4 46 o o o 5 47 o o o 6 44 + o o 7 45 - o o 8 46 - o o 9 47 + o o 10 48 o o o 10 59 o o o 11 49 o o o 11 58 o o o 12 50 o o o 12 58 o o o 13 51 o o o 13 59 o o o 14 52 o o o 14 62 o o o 15 53 o o o 15 63 o o o 16 54 o o o 16 60 o o o 17 55 o o o 17 61 o o o 18 52 o o o 19 53 o + o 20 54 o o o 21 55 o - o 22 64 o o o 23 65 o o o 24 64 o o o 25 65 o o o 26 66 o o o 26 60 o o + 27 67 o o o 27 61 o o - 28 68 o o o 28 62 o o - 29 69 o o o 29 63 o o + 30 66 o o o 31 67 o o o 32 68 o o o 33 69 o o o 34 48 o o o 34 52 o o o 34 38 o o o 35 53 o o o 35 49 o o o 35 39 o - o 36 54 o o o 36 50 o o o 36 40 o o o 37 51 o o o 37 55 o o o 37 41 o + o 42 63 o o o 42 60 o o o 42 56 o o o 42 58 o o o 43 59 o o o 43 57 o o o 43 62 o o o 43 61 o o o
7.0 16.6 6.5 90 100 90 Ni 0.00 0.50 0.00 Ni 0.00 0.00 0.00 H 0.05 0.65 0.07 H 0.95 0.15 0.93 H 0.95 0.35 0.93 H 0.05 0.85 0.07 H 0.87 0.62 0.18 H 0.13 0.12 0.82 H 0.13 0.38 0.82 H 0.87 0.88 0.18 H 0.14 0.66 0.45 H 0.86 0.16 0.55 H 0.86 0.34 0.55 H 0.14 0.84 0.45 H 0.33 0.59 0.72 H 0.67 0.09 0.28 H 0.67 0.41 0.28 H 0.33 0.91 0.72 H 0.37 0.48 0.68 H 0.63 0.98 0.32 H 0.63 0.52 0.32 H 0.37 0.02 0.68 H 0.21 0.25 0.35 H 0.79 0.75 0.65 H 0.42 0.25 0.34 H 0.58 0.75 0.66 H 0.48 0.35 0.89 H 0.52 0.85 0.11 H 0.52 0.65 0.11 H 0.48 0.15 0.89 H 0.38 0.33 0.65 H 0.62 0.83 0.35 H 0.62 0.67 0.35 H 0.38 0.17 0.65 C 0.21 0.54 0.43 C 0.79 0.04 0.57 C 0.79 0.46 0.57 C 0.21 0.96 0.43 S 0.20 0.45 0.29 S 0.80 0.95 0.71 S 0.80 0.55 0.71 S 0.20 0.05 0.29 S 0.78 0.25 0.19 S 0.22 0.75 0.81 N 0.01 0.61 0.16 N 0.99 0.11 0.84 N 0.99 0.39 0.84 N 0.01 0.89 0.16 N 0.13 0.60 0.36 N 0.87 0.10 0.64 N 0.87 0.40 0.64 N 0.13 0.90 0.36 N 0.31 0.53 0.63 N 0.69 0.03 0.37 N 0.69 0.47 0.37 N 0.31 0.97 0.63 O 0.96 0.25 0.09 O 0.04 0.75 0.91 O 0.84 0.25 0.42 O 0.16 0.75 0.58 O 0.66 0.32 0.12 O 0.34 0.82 0.88 O 0.34 0.68 0.88 O 0.66 0.18 0.12 O 0.34 0.25 0.44 O 0.66 0.75 0.56 O 0.39 0.37 0.77 O 0.61 0.87 0.23 O 0.61 0.63 0.23 O 0.39 0.13 0.77
mb-mp-gap-000231
P2_1/m Ni (2a) [N][Ni]([S])([S])[N] O (2e) O O (2e) [H].[H].O=S O (2e) [H].[H].O=S H (2e) [OH] H (2e) [OH] S (2e) [O]S(=O)(=O)[O] O (4f) O N (4f) [C]N N (4f) [C]N[N] S (4f) [C]S[Ni] O (4f) [H].[H].O=S H (4f) [NH] H (4f) [NH] H (4f) [NH] H (4f) [NH] H (4f) [NH] C (4f) [N]C(=S)[N] N (4f) [N]N H (4f) [OH] H (4f) [OH]
Co4O16V4
V V V V Co Co Co Co O O O O O O O O O O O O O O O O
data_VCoO4 _symmetry_space_group_name_H-M Pnma _cell_length_a 10.45 _cell_length_b 5.56 _cell_length_c 4.63 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural VCoO4 _chemical_formula_sum 'V4 Co4 O16' _cell_volume 268.82 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 4 0.09 0.75 0.91 1.0 Co Co1 4 0.24 0.25 0.98 1.0 O O2 8 0.18 0.51 0.75 1.0 O O3 4 0.07 0.25 0.16 1.0 O O4 4 0.11 0.75 0.28 1.0
data_VCoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56 _cell_length_b 10.45 _cell_length_c 4.63 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoO4 _chemical_formula_sum 'V4 Co4 O16' _cell_volume 268.82 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.25 0.09 0.41 1.0 V V1 1 0.25 0.59 0.09 1.0 V V2 1 0.75 0.41 0.91 1.0 V V3 1 0.75 0.91 0.59 1.0 Co Co4 1 0.25 0.26 0.98 1.0 Co Co5 1 0.25 0.76 0.52 1.0 Co Co6 1 0.75 0.24 0.48 1.0 Co Co7 1 0.75 0.74 0.02 1.0 O O8 1 0.01 0.18 0.25 1.0 O O9 1 0.01 0.68 0.25 1.0 O O10 1 0.25 0.43 0.16 1.0 O O11 1 0.25 0.11 0.78 1.0 O O12 1 0.25 0.61 0.72 1.0 O O13 1 0.25 0.93 0.34 1.0 O O14 1 0.49 0.18 0.25 1.0 O O15 1 0.49 0.68 0.25 1.0 O O16 1 0.51 0.82 0.75 1.0 O O17 1 0.51 0.32 0.75 1.0 O O18 1 0.75 0.57 0.84 1.0 O O19 1 0.75 0.07 0.66 1.0 O O20 1 0.75 0.39 0.28 1.0 O O21 1 0.75 0.89 0.22 1.0 O O22 1 0.99 0.32 0.75 1.0 O O23 1 0.99 0.82 0.75 1.0
V V 1 5.4 V 1 5.0 2 58 V 2 5.0 3 66 1 180 Co 1 3.2 3 39 2 -100 Co 2 2.7 4 36 3 92 Co 3 2.7 1 36 5 169 Co 4 3.2 2 39 6 -169 O 1 1.8 5 93 7 -116 O 2 1.8 6 48 8 -146 O 2 1.7 9 17 10 142 O 1 1.7 5 28 9 -133 O 6 1.9 10 86 2 -76 O 6 1.9 10 97 4 56 O 1 1.8 7 32 9 54 O 2 1.8 8 32 6 -27 O 4 1.8 6 32 14 132 O 3 1.8 5 32 7 27 O 3 1.7 13 52 17 -8 O 7 1.9 15 87 12 53 O 7 1.9 18 86 15 90 O 4 1.7 8 28 16 -128 O 3 1.8 7 48 21 -98 O 4 1.8 17 95 22 -115
V V V V Co Co Co Co O O O O O O O O O O O O O O O O 5.56 10.45 4.63 90 90 90
V V V V Co Co Co Co O O O O O O O O O O O O O O O O 0 8 o o o 0 11 o o o 0 13 o - o 0 14 o o o 1 12 o o - 1 9 o o o 1 10 o o o 1 15 o o o 2 17 o o o 2 18 o o o 2 22 o o o 2 20 o o + 3 16 o o o 3 19 o + o 3 21 o o o 3 23 o o o 4 8 o o + 4 22 - o o 4 11 o o o 4 14 o o + 4 17 o o o 4 10 o o + 5 9 o o o 5 23 - o o 5 15 o o o 5 12 o o o 5 13 o o o 5 16 o o o 6 14 o o o 6 19 o o o 6 20 o o o 6 17 o o o 6 8 + o o 6 22 o o o 7 15 o o o 7 16 o o - 7 18 o o - 7 9 + o o 7 23 o o - 7 21 o o o
5.6 10.4 4.6 89 90 90 V 0.25 0.09 0.41 V 0.25 0.59 0.09 V 0.75 0.41 0.91 V 0.75 0.91 0.59 Co 0.25 0.26 0.98 Co 0.25 0.76 0.52 Co 0.75 0.24 0.48 Co 0.75 0.74 0.02 O 0.01 0.18 0.25 O 0.01 0.68 0.25 O 0.25 0.43 0.16 O 0.25 0.11 0.78 O 0.25 0.61 0.72 O 0.25 0.93 0.34 O 0.49 0.18 0.25 O 0.49 0.68 0.25 O 0.51 0.82 0.75 O 0.51 0.32 0.75 O 0.75 0.57 0.84 O 0.75 0.07 0.66 O 0.75 0.39 0.28 O 0.75 0.89 0.22 O 0.99 0.32 0.75 O 0.99 0.82 0.75
mb-mp-gap-000236
Pnma Co (4c) [O][Co]([O])([O])([O])([O])[O] V (4c) [O][V]([O])([O])[O] O (4c) [V]O[Co] O (4c) [V]O[Co] O (8d) [Co][V]O[Co]
Mn2Sn2
Mn Mn Sn Sn
data_MnSn _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 4.07 _cell_length_b 4.07 _cell_length_c 5.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural MnSn _chemical_formula_sum 'Mn2 Sn2' _cell_volume 79.58 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 2 0.0 0.0 0.0 1.0 Sn Sn1 2 0.33 0.67 0.25 1.0
data_MnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07 _cell_length_b 4.07 _cell_length_c 5.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSn _chemical_formula_sum 'Mn2 Sn2' _cell_volume 79.58 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.0 0.0 0.5 1.0 Mn Mn1 1 0.0 0.0 0.0 1.0 Sn Sn2 1 0.33 0.67 0.25 1.0 Sn Sn3 1 0.67 0.33 0.75 1.0
Mn Mn 1 2.8 Sn 1 2.7 2 59 Sn 1 2.7 3 84 2 131
Mn Mn Sn Sn 4.07 4.07 5.55 90 90 120
Mn Mn Sn Sn 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o o + 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o -
4.1 4.1 5.6 90 90 119 Mn 0.00 0.00 0.50 Mn 0.00 0.00 0.00 Sn 0.33 0.67 0.25 Sn 0.67 0.33 0.75
mb-mp-gap-000248
P6_3/mmc Mn (2a) [Sn]1[Mn]23[Mn]4561([Sn]2)([Sn]3)[Sn][Mn]6([Sn]4)[Sn]5 Sn (2c) [Mn]1[Mn][Sn]21[Mn][Mn]2.[Mn][Mn]
Al10Cu6O24
Al Al Al Al Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O
data_Al5(CuO4)3 _symmetry_space_group_name_H-M C2/m _cell_length_a 10.05 _cell_length_b 5.77 _cell_length_c 14.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.35 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 12 _chemical_formula_structural Al5(CuO4)3 _chemical_formula_sum 'Al20 Cu12 O48' _cell_volume 821.0 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z' 8 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 8 0.08 0.25 0.16 1.0 Al Al1 4 0.16 0.0 0.33 1.0 Al Al2 4 0.17 0.5 0.84 1.0 Al Al3 4 0.25 0.25 0.5 1.0 Cu Cu4 4 0.0 0.5 0.38 1.0 Cu Cu5 4 0.16 0.0 0.71 1.0 Cu Cu6 4 0.17 0.0 0.96 1.0 O O7 8 0.08 0.26 0.9 1.0 O O8 8 0.1 0.24 0.41 1.0 O O9 8 0.24 0.22 0.25 1.0 O O10 4 0.0 0.5 0.24 1.0 O O11 4 0.02 0.0 0.25 1.0 O O12 4 0.16 0.5 0.1 1.0 O O13 4 0.17 0.0 0.1 1.0 O O14 4 0.18 0.0 0.57 1.0 O O15 4 0.18 0.5 0.58 1.0
data_Al5(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.32 _cell_length_b 5.79 _cell_length_c 5.77 _cell_angle_alpha 60.16 _cell_angle_beta 60.04 _cell_angle_gamma 60.27 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al5(CuO4)3 _chemical_formula_sum 'Al10 Cu6 O24' _cell_volume 410.5 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.16 0.0 0.5 1.0 Al Al1 1 0.84 1.0 0.5 1.0 Al Al2 1 0.33 0.49 0.5 1.0 Al Al3 1 0.67 0.51 0.5 1.0 Al Al4 1 0.16 0.5 0.0 1.0 Al Al5 1 0.5 0.5 0.0 1.0 Al Al6 1 0.84 0.5 1.0 1.0 Al Al7 1 0.16 0.5 0.5 1.0 Al Al8 1 0.5 0.5 0.5 1.0 Al Al9 1 0.84 0.5 0.5 1.0 Cu Cu10 1 0.04 0.12 0.12 1.0 Cu Cu11 1 0.38 0.12 0.12 1.0 Cu Cu12 1 0.71 0.12 0.13 1.0 Cu Cu13 1 0.29 0.88 0.87 1.0 Cu Cu14 1 0.62 0.88 0.88 1.0 Cu Cu15 1 0.96 0.88 0.88 1.0 O O16 1 0.25 0.74 0.73 1.0 O O17 1 0.59 0.71 0.76 1.0 O O18 1 0.9 0.76 0.76 1.0 O O19 1 0.1 0.24 0.72 1.0 O O20 1 0.41 0.29 0.72 1.0 O O21 1 0.75 0.26 0.71 1.0 O O22 1 0.1 0.72 0.24 1.0 O O23 1 0.42 0.71 0.26 1.0 O O24 1 0.75 0.71 0.27 1.0 O O25 1 0.24 0.26 0.26 1.0 O O26 1 0.57 0.29 0.24 1.0 O O27 1 0.9 0.26 0.26 1.0 O O28 1 0.25 0.29 0.73 1.0 O O29 1 0.58 0.29 0.74 1.0 O O30 1 0.9 0.28 0.76 1.0 O O31 1 0.1 0.74 0.74 1.0 O O32 1 0.43 0.71 0.76 1.0 O O33 1 0.76 0.74 0.74 1.0 O O34 1 0.1 0.24 0.24 1.0 O O35 1 0.41 0.29 0.24 1.0 O O36 1 0.75 0.26 0.27 1.0 O O37 1 0.25 0.74 0.29 1.0 O O38 1 0.59 0.71 0.28 1.0 O O39 1 0.9 0.76 0.28 1.0
Al Al 1 15.3 Al 1 5.0 2 11 Al 2 5.0 3 16 1 0 Al 1 2.9 3 73 4 -122 Al 3 2.9 4 60 5 2 Al 2 2.9 4 73 6 -178 Al 5 2.9 1 60 3 -30 Al 6 2.9 3 60 4 0 Al 7 2.9 2 60 4 30 Cu 1 3.4 5 65 8 146 Cu 6 3.3 3 65 1 -7 Cu 6 3.4 9 65 4 37 Cu 9 3.4 3 66 4 -90 Cu 4 3.4 2 44 7 72 Cu 2 3.4 7 65 10 -146 O 3 1.9 14 31 8 0 O 15 1.9 4 27 9 9 O 2 1.9 7 40 16 16 O 1 1.9 8 40 5 -129 O 3 1.9 9 41 17 -88 O 4 1.9 10 42 18 -91 O 5 1.9 8 40 20 100 O 6 1.9 9 42 3 51 O 4 1.9 10 42 22 -169 O 1 2.0 5 42 8 -51 O 13 1.9 6 27 9 25 O 10 1.9 22 83 25 -84 O 3 1.9 8 42 17 86 O 9 1.9 4 42 18 -81 O 7 1.9 10 40 22 87 O 8 1.9 17 50 29 121 O 14 1.9 9 27 30 34 O 2 2.0 7 42 10 51 O 1 1.9 5 40 11 -16 O 12 1.9 3 27 6 24 O 4 1.9 13 31 22 43 O 3 1.9 8 42 17 -83 O 4 1.9 9 41 30 -179 O 2 1.9 10 40 34 -179
Al Al Al Al Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O 17.32 5.79 5.77 60 60 60
Al Al Al Al Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O 0 31 o - o 0 34 o o o 0 19 o o o 0 37 o - o 0 16 o - o 0 25 o o o 1 33 o o o 1 36 o + o 1 21 o + o 1 39 o o o 1 18 o o o 1 27 o + o 2 28 o o o 2 37 o o o 2 16 o o o 2 35 o o o 2 20 o o o 2 23 o o o 3 29 o o o 3 38 o o o 3 17 o o o 3 36 o o o 3 21 o o o 3 24 o o o 4 34 o o o 4 31 o o - 4 22 o o o 4 28 o o - 4 25 o o o 4 16 o o - 5 35 o o o 5 32 o o - 5 23 o o o 5 29 o o - 5 26 o o o 5 17 o o - 6 36 o o + 6 33 o o o 6 24 o o + 6 30 o o o 6 27 o o + 6 18 o o o 7 19 o o o 7 22 o o o 7 31 o o o 7 25 o o o 7 28 o o o 7 37 o o o 8 20 o o o 8 23 o o o 8 32 o o o 8 26 o o o 8 29 o o o 8 38 o o o 9 21 o o o 9 24 o o o 9 33 o o o 9 27 o o o 9 30 o o o 9 39 o o o 10 27 - o o 10 22 o - o 10 19 o o - 10 34 o o o 11 23 o - o 11 25 o o o 11 20 o o - 11 35 o o o 12 26 o o o 12 24 o - o 12 21 o o - 12 36 o o o 13 16 o o o 13 37 o o + 13 28 o + o 13 32 o o o 14 17 o o o 14 38 o o + 14 33 o o o 14 29 o + o 15 18 o o o 15 39 o o + 15 30 o + o 15 31 + o o
17.3 5.8 5.8 60 60 60 Al 0.16 0.00 0.50 Al 0.84 1.00 0.50 Al 0.33 0.49 0.50 Al 0.67 0.51 0.50 Al 0.16 0.50 0.00 Al 0.50 0.50 0.00 Al 0.84 0.50 1.00 Al 0.16 0.50 0.50 Al 0.50 0.50 0.50 Al 0.84 0.50 0.50 Cu 0.04 0.12 0.12 Cu 0.38 0.12 0.12 Cu 0.71 0.12 0.13 Cu 0.29 0.88 0.87 Cu 0.62 0.88 0.88 Cu 0.96 0.88 0.88 O 0.25 0.74 0.73 O 0.59 0.71 0.76 O 0.90 0.76 0.76 O 0.10 0.24 0.72 O 0.41 0.29 0.72 O 0.75 0.26 0.71 O 0.10 0.72 0.24 O 0.42 0.71 0.26 O 0.75 0.71 0.27 O 0.24 0.26 0.26 O 0.57 0.29 0.24 O 0.90 0.26 0.26 O 0.25 0.29 0.73 O 0.58 0.29 0.74 O 0.90 0.28 0.76 O 0.10 0.74 0.74 O 0.43 0.71 0.76 O 0.76 0.74 0.74 O 0.10 0.24 0.24 O 0.41 0.29 0.24 O 0.75 0.26 0.27 O 0.25 0.74 0.29 O 0.59 0.71 0.28 O 0.90 0.76 0.28
mb-mp-gap-000249
C2/m Al (2f) [O][Al]([O])([O])([O])([O])[O] O (2i) [Al]O[Al].[Al].[Cu] O (2i) [Al]O[Al].[Al].[Cu] O (2i) [Al]O[Al].[Al].[Cu] O (2i) [Al]O[Al].[Al].[Cu] O (2i) [Al]O[Al].[Cu] O (2i) [Al]O[Cu].[Al] Al (2i) [O][Al]([O])([O])([O])([O])[O] Al (2i) [O][Al]([O])([O])([O])([O])[O] Cu (2i) [O][Cu]([O])([O])[O] Cu (2i) [O][Cu]([O])([O])[O] Cu (2i) [O][Cu]([O])([O])[O] O (4j) [Al]O[Al].[Al].[Cu] O (4j) [Al]O[Al].[Cu] O (4j) [Al]O[Cu].[Al] Al (4j) [O][Al]([O])([O])([O])([O])[O]
Mg2O8Ti4
Mg Mg Ti Ti Ti Ti O O O O O O O O
data_MgTi2O4 _symmetry_space_group_name_H-M C2/m _cell_length_a 14.99 _cell_length_b 2.91 _cell_length_c 9.63 _cell_angle_alpha 90.0 _cell_angle_beta 129.63 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 12 _chemical_formula_structural MgTi2O4 _chemical_formula_sum 'Mg4 Ti8 O16' _cell_volume 323.92 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z' 8 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.16 0.5 0.68 1.0 Ti Ti1 4 0.13 0.5 0.95 1.0 Ti Ti2 4 0.15 0.0 0.32 1.0 O O3 4 0.03 0.5 0.23 1.0 O O4 4 0.15 0.0 0.11 1.0 O O5 4 0.17 0.0 0.84 1.0 O O6 4 0.21 0.0 0.58 1.0
data_MgTi2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91 _cell_length_b 7.64 _cell_length_c 7.68 _cell_angle_alpha 77.95 _cell_angle_beta 79.08 _cell_angle_gamma 79.01 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2O4 _chemical_formula_sum 'Mg2 Ti4 O8' _cell_volume 161.96 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.33 0.14 0.2 1.0 Mg Mg1 1 0.66 0.84 0.84 1.0 Ti Ti2 1 0.63 0.18 0.57 1.0 Ti Ti3 1 0.15 0.51 0.2 1.0 Ti Ti4 1 0.85 0.47 0.84 1.0 Ti Ti5 1 0.37 0.8 0.47 1.0 O O6 1 0.85 0.68 0.63 1.0 O O7 1 0.46 0.32 0.75 1.0 O O8 1 0.53 0.65 0.29 1.0 O O9 1 0.15 0.3 0.4 1.0 O O10 1 0.17 0.99 0.68 1.0 O O11 1 0.79 0.33 0.09 1.0 O O12 1 0.83 0.98 0.35 1.0 O O13 1 0.21 0.64 0.94 1.0
Mg Mg 1 8.3 Ti 1 3.2 2 33 Ti 1 2.8 3 75 2 -5 Ti 2 2.8 3 25 4 -173 Ti 2 3.2 4 17 5 168 O 6 2.0 5 24 2 63 O 3 1.9 5 25 7 -106 O 6 1.9 4 25 7 62 O 3 2.0 4 24 1 -62 O 2 2.1 6 47 7 176 O 1 2.1 4 51 10 -118 O 6 2.1 7 86 11 81 O 2 2.1 5 51 7 118
Mg Mg Ti Ti Ti Ti O O O O O O O O 2.91 7.64 7.68 77 79 79
Mg Mg Ti Ti Ti Ti O O O O O O O O 0 12 - - o 0 12 o - o 0 11 - o o 0 11 o o o 0 9 o o o 1 13 o o o 1 13 + o o 1 10 o o o 1 10 + o o 1 6 o o o 2 10 o - o 2 10 + - o 2 9 o o o 2 9 + o o 2 7 o o o 2 12 o - o 3 11 - o o 3 11 o o o 3 9 o o o 3 8 - o o 3 8 o o o 3 13 o o - 4 7 o o o 4 7 + o o 4 11 o o + 4 13 o o o 4 13 + o o 4 6 o o o 5 6 - o o 5 6 o o o 5 12 - o o 5 12 o o o 5 10 o o o 5 8 o o o
2.9 7.6 7.7 77 79 79 Mg 0.33 0.14 0.20 Mg 0.66 0.84 0.84 Ti 0.63 0.18 0.57 Ti 0.15 0.51 0.20 Ti 0.85 0.47 0.84 Ti 0.37 0.80 0.47 O 0.85 0.68 0.63 O 0.46 0.32 0.75 O 0.53 0.65 0.29 O 0.15 0.30 0.40 O 0.17 0.99 0.68 O 0.79 0.33 0.09 O 0.83 0.98 0.35 O 0.21 0.64 0.94
mb-mp-gap-000250
Cm O (1a) [Mg]1[Mg]O1.[Ti]1[Ti][Ti]1 O (1a) [Mg]1[Mg][Ti]2[Ti]1O2.[Ti] O (1a) [Mg][Ti][Ti][Mg]O[Ti] O (1a) [Mg][Ti][Ti][Mg]O[Ti] Mg (1a) [O][Mg][O].[O].[O].[O] Mg (1a) [O][Mg][O].[O].[O].[O] Ti (1a) [O][Ti]([O])([O])([O])([O])[O] Ti (1a) [O][Ti]([O])([O])([O])([O])[O] Ti (1a) [O][Ti]([O])([O])([O])([O])[O] Ti (1a) [O][Ti]([O])([O])([O])([O])[O] O (1a) [Ti]O[Ti].[Mg]=[Ti] O (1a) [Ti]O[Ti].[Mg]=[Ti] O (1a) [Ti]O[Ti].[Ti] O (1a) [Ti]O[Ti].[Ti]
F8Fe2
Fe Fe F F F F F F F F
data_FeF4 _symmetry_space_group_name_H-M I4/mcm _cell_length_a 5.45 _cell_length_b 5.45 _cell_length_c 10.11 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 140 _chemical_formula_structural FeF4 _chemical_formula_sum 'Fe4 F16' _cell_volume 300.29 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z+1/2' 10 '-x, y, z+1/2' 11 '-y, -x, -z+1/2' 12 'y, x, z+1/2' 13 '-x, y, -z+1/2' 14 'x, -y, z+1/2' 15 'y, x, -z+1/2' 16 '-y, -x, z+1/2' 17 'x+1/2, y+1/2, z+1/2' 18 '-x+1/2, -y+1/2, -z+1/2' 19 '-y+1/2, x+1/2, z+1/2' 20 'y+1/2, -x+1/2, -z+1/2' 21 '-x+1/2, -y+1/2, z+1/2' 22 'x+1/2, y+1/2, -z+1/2' 23 'y+1/2, -x+1/2, z+1/2' 24 '-y+1/2, x+1/2, -z+1/2' 25 'x+1/2, -y+1/2, -z' 26 '-x+1/2, y+1/2, z' 27 '-y+1/2, -x+1/2, -z' 28 'y+1/2, x+1/2, z' 29 '-x+1/2, y+1/2, -z' 30 'x+1/2, -y+1/2, z' 31 'y+1/2, x+1/2, -z' 32 '-y+1/2, -x+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 4 0.0 0.5 0.0 1.0 F F1 16 0.17 0.33 0.12 1.0
data_FeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45 _cell_length_b 5.45 _cell_length_c 6.37 _cell_angle_alpha 115.62 _cell_angle_beta 115.39 _cell_angle_gamma 89.96 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeF4 _chemical_formula_sum 'Fe2 F8' _cell_volume 150.14 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.0 0.5 1.0 1.0 Fe Fe1 1 0.5 0.0 1.0 1.0 F F2 1 0.95 0.45 0.24 1.0 F F3 1 0.71 0.22 0.76 1.0 F F4 1 0.04 0.55 0.76 1.0 F F5 1 0.21 0.05 0.76 1.0 F F6 1 0.29 0.78 0.24 1.0 F F7 1 0.46 0.29 0.24 1.0 F F8 1 0.78 0.95 0.24 1.0 F F9 1 0.54 0.72 0.76 1.0
Fe Fe 1 3.8 F 1 4.6 2 124 F 1 1.8 2 44 3 1 F 4 4.1 2 74 1 -99 F 2 1.8 4 72 5 32 F 3 4.1 5 40 4 180 F 3 2.9 7 45 4 35 F 3 2.9 7 45 8 -180 F 1 2.9 4 72 5 -33
Fe Fe F F F F F F F F 5.45 5.45 6.37 115 115 89
Fe Fe F F F F F F F F 0 3 o o o 0 2 o o + 0 4 + o o 0 6 + o + 1 5 o o o 1 7 o o + 1 9 o - o 1 8 o - +
5.5 5.5 6.4 115 115 89 Fe 1.00 0.50 1.00 Fe 0.50 0.00 1.00 F 0.95 0.45 0.24 F 0.71 0.22 0.76 F 0.04 0.55 0.76 F 0.21 0.05 0.76 F 0.29 0.78 0.24 F 0.46 0.29 0.24 F 0.78 0.95 0.24 F 0.54 0.72 0.76
mb-mp-gap-000253
P1 Fe (1a) F[Fe](F)(F)F Fe (1a) F[Fe](F)(F)F F (1a) F[Fe]F F (1a) F[Fe]F F (1a) F[Fe]F F (1a) F[Fe]F F (1a) F[Fe]F F (1a) F[Fe]F F (1a) F[Fe]F F (1a) F[Fe]F
La
La
data_La _symmetry_space_group_name_H-M Im-3m _cell_length_a 4.22 _cell_length_b 4.22 _cell_length_c 4.22 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 229 _chemical_formula_structural La _chemical_formula_sum La2 _cell_volume 75.35 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' 49 'x+1/2, y+1/2, z+1/2' 50 '-x+1/2, -y+1/2, -z+1/2' 51 '-y+1/2, x+1/2, z+1/2' 52 'y+1/2, -x+1/2, -z+1/2' 53 '-x+1/2, -y+1/2, z+1/2' 54 'x+1/2, y+1/2, -z+1/2' 55 'y+1/2, -x+1/2, z+1/2' 56 '-y+1/2, x+1/2, -z+1/2' 57 'x+1/2, -y+1/2, -z+1/2' 58 '-x+1/2, y+1/2, z+1/2' 59 '-y+1/2, -x+1/2, -z+1/2' 60 'y+1/2, x+1/2, z+1/2' 61 '-x+1/2, y+1/2, -z+1/2' 62 'x+1/2, -y+1/2, z+1/2' 63 'y+1/2, x+1/2, -z+1/2' 64 '-y+1/2, -x+1/2, z+1/2' 65 'z+1/2, x+1/2, y+1/2' 66 '-z+1/2, -x+1/2, -y+1/2' 67 'z+1/2, -y+1/2, x+1/2' 68 '-z+1/2, y+1/2, -x+1/2' 69 'z+1/2, -x+1/2, -y+1/2' 70 '-z+1/2, x+1/2, y+1/2' 71 'z+1/2, y+1/2, -x+1/2' 72 '-z+1/2, -y+1/2, x+1/2' 73 '-z+1/2, x+1/2, -y+1/2' 74 'z+1/2, -x+1/2, y+1/2' 75 '-z+1/2, -y+1/2, -x+1/2' 76 'z+1/2, y+1/2, x+1/2' 77 '-z+1/2, -x+1/2, y+1/2' 78 'z+1/2, x+1/2, -y+1/2' 79 '-z+1/2, y+1/2, x+1/2' 80 'z+1/2, -y+1/2, -x+1/2' 81 'y+1/2, z+1/2, x+1/2' 82 '-y+1/2, -z+1/2, -x+1/2' 83 'x+1/2, z+1/2, -y+1/2' 84 '-x+1/2, -z+1/2, y+1/2' 85 '-y+1/2, z+1/2, -x+1/2' 86 'y+1/2, -z+1/2, x+1/2' 87 '-x+1/2, z+1/2, y+1/2' 88 'x+1/2, -z+1/2, -y+1/2' 89 '-y+1/2, -z+1/2, x+1/2' 90 'y+1/2, z+1/2, -x+1/2' 91 '-x+1/2, -z+1/2, -y+1/2' 92 'x+1/2, z+1/2, y+1/2' 93 'y+1/2, -z+1/2, -x+1/2' 94 '-y+1/2, z+1/2, x+1/2' 95 'x+1/2, -z+1/2, y+1/2' 96 '-x+1/2, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 2 0.0 0.0 0.0 1.0
data_La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66 _cell_length_b 3.66 _cell_length_c 3.66 _cell_angle_alpha 109.47 _cell_angle_beta 109.47 _cell_angle_gamma 109.47 _symmetry_Int_Tables_number 1 _chemical_formula_structural La _chemical_formula_sum La1 _cell_volume 37.67 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.0 0.0 0.0 1.0
La
La 3.66 3.66 3.66 109 109 109
La 0 0 + + + 0 0 + + o 0 0 o + o 0 0 + o + 0 0 o + + 0 0 + o o 0 0 o o +
3.7 3.7 3.7 109 109 109 La 0.00 0.00 0.00
mb-mp-gap-000260
Im-3m La (1a) [La]123[La]45678[La]9%10%11%121[La]1%13%14%152[La]2%16%1734[La]34%18%19%20%21%22591[La]162[La]25684[La]7%103[La]34%12%192[La]%11%13%18[La]27%15%213[La]%14%16%20[La]%17%22152[La]647
CoTa
Ta Co
data_TaCo _symmetry_space_group_name_H-M Pm-3m _cell_length_a 3.07 _cell_length_b 3.07 _cell_length_c 3.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 221 _chemical_formula_structural TaCo _chemical_formula_sum 'Ta1 Co1' _cell_volume 28.89 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.0 0.0 0.0 1.0 Co Co1 1 0.5 0.5 0.5 1.0
data_TaCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07 _cell_length_b 3.07 _cell_length_c 3.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCo _chemical_formula_sum 'Ta1 Co1' _cell_volume 28.89 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.0 0.0 0.0 1.0 Co Co1 1 0.5 0.5 0.5 1.0
Ta Co 1 2.7
Ta Co 3.07 3.07 3.07 90 90 90
Ta Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o +
3.1 3.1 3.1 90 90 90 Ta 0.00 0.00 0.00 Co 0.50 0.50 0.50
mb-mp-gap-000265
Pm-3m Ta (1a) [Co]12[Ta@]34[Co@@]56[Ta@]72[Co@]28[Ta@@]91[Co@]14[Ta]4%1062[Co@]23[Ta@]35[Co@]7%10[Ta@@]58[Co@]94[Ta@@]12[Co]35 Co (1b) [Co@@]123[Ta]4567[Ta]89%101[Ta]1%11%122[Ta]2%1334[Co@@]35[Ta]45%14%15[Co@]68[Ta]68%14([Co]79124)[Co@@]%10%11[Ta]126[Co@]%12%13[Ta]351[Co@@]%1582
N4Re2
Re Re N N N N
data_ReN2 _symmetry_space_group_name_H-M P2/c _cell_length_a 4.24 _cell_length_b 2.96 _cell_length_c 4.99 _cell_angle_alpha 90.0 _cell_angle_beta 114.16 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 13 _chemical_formula_structural ReN2 _chemical_formula_sum 'Re2 N4' _cell_volume 57.16 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 2 0.5 0.19 0.25 1.0 N N1 4 0.18 0.3 0.81 1.0
data_ReN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24 _cell_length_b 2.96 _cell_length_c 4.99 _cell_angle_alpha 90.0 _cell_angle_beta 65.84 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReN2 _chemical_formula_sum 'Re2 N4' _cell_volume 57.16 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.5 0.81 0.75 1.0 Re Re1 1 0.5 0.19 0.25 1.0 N N2 1 0.18 0.3 0.69 1.0 N N3 1 0.82 0.3 0.81 1.0 N N4 1 0.82 0.7 0.31 1.0 N N5 1 0.18 0.7 0.19 1.0
Re Re 1 3.1 N 2 2.1 1 43 N 1 2.1 3 90 2 -81 N 1 2.1 2 43 4 83 N 2 2.1 3 81 5 -91
Re Re N N N N 4.24 2.96 4.99 90 65 90
Re Re N N N N 0 2 o o o 0 2 o + o 0 5 o o + 0 4 o o o 0 3 o o o 0 3 o + o 1 5 o - o 1 5 o o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o o - 2 3 - o o 4 5 + o o
4.2 3.0 5.0 90 65 90 Re 0.50 0.81 0.75 Re 0.50 0.19 0.25 N 0.18 0.30 0.69 N 0.82 0.30 0.81 N 0.82 0.70 0.31 N 0.18 0.70 0.19
mb-mp-gap-000275
P2/c Re (2f) [N][Re]([N])([N])([N])([N])[N] N (4g) [N][N]
LiMg6Ti
Li Mg Mg Mg Mg Mg Mg Ti
data_LiMg6Ti _symmetry_space_group_name_H-M Amm2 _cell_length_a 5.03 _cell_length_b 6.27 _cell_length_c 10.94 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural LiMg6Ti _chemical_formula_sum 'Li2 Mg12 Ti2' _cell_volume 344.62 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 2 0.5 0.0 0.67 1.0 Mg Mg1 4 0.0 0.24 0.58 1.0 Mg Mg2 4 0.5 0.24 0.91 1.0 Mg Mg3 2 0.0 0.0 0.34 1.0 Mg Mg4 2 0.5 0.0 0.17 1.0 Ti Ti5 2 0.0 0.0 0.83 1.0
data_LiMg6Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.3 _cell_length_b 6.3 _cell_length_c 5.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.38 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg6Ti _chemical_formula_sum 'Li1 Mg6 Ti1' _cell_volume 172.31 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.33 0.17 0.75 1.0 Mg Mg1 1 0.17 0.84 0.25 1.0 Mg Mg2 1 0.66 0.33 0.25 1.0 Mg Mg3 1 0.66 0.84 0.25 1.0 Mg Mg4 1 0.33 0.66 0.75 1.0 Mg Mg5 1 0.84 0.17 0.75 1.0 Mg Mg6 1 0.83 0.67 0.75 1.0 Ti Ti7 1 0.17 0.33 0.25 1.0
Li Mg 1 5.4 Mg 1 3.1 2 74 Mg 2 3.1 3 30 1 122 Mg 1 3.1 4 45 2 -44 Mg 3 3.1 1 63 4 125 Mg 4 3.1 3 59 1 56 Ti 5 3.1 1 61 4 56
Li Mg Mg Mg Mg Mg Mg Ti 6.3 6.3 5.03 90 90 120
Li Mg Mg Mg Mg Mg Mg Ti 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 7 o o o 4 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o +
6.3 6.3 5.0 90 90 120 Li 0.33 0.17 0.75 Mg 0.17 0.84 0.25 Mg 0.66 0.33 0.25 Mg 0.66 0.84 0.25 Mg 0.33 0.66 0.75 Mg 0.84 0.17 0.75 Mg 0.83 0.67 0.75 Ti 0.17 0.33 0.25
mb-mp-gap-000280
Amm2 Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Ti]1.[Mg][Mg][Mg][Ti][Mg] Ti (1a) [Mg]1[Mg][Ti]21[Mg][Mg]2.[Mg][Mg].[Mg][Mg].[Li].[Li].[Mg].[Mg] Mg (1b) [Li][Mg][Mg].[Li][Mg][Mg].[Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg] Li (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ti]1[Mg][Mg]1.[Li].[Mg].[Mg].[Ti] Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Ti]1.[Li][Mg][Mg][Li].[Ti] Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Li][Ti]1[Mg][Mg]1.[Li][Mg].[Mg].[Mg].[Ti]
LaMg6Sn
La Mg Mg Mg Mg Mg Mg Sn
data_LaMg6Sn _symmetry_space_group_name_H-M Amm2 _cell_length_a 5.14 _cell_length_b 6.78 _cell_length_c 11.79 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural LaMg6Sn _chemical_formula_sum 'La2 Mg12 Sn2' _cell_volume 411.03 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 2 0.5 0.0 0.67 1.0 Mg Mg1 4 0.0 0.23 0.08 1.0 Mg Mg2 4 0.5 0.25 0.42 1.0 Mg Mg3 2 0.0 0.0 0.33 1.0 Mg Mg4 2 0.5 0.0 0.16 1.0 Sn Sn5 2 0.0 0.0 0.84 1.0
data_LaMg6Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.8 _cell_length_b 6.8 _cell_length_c 5.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.18 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg6Sn _chemical_formula_sum 'La1 Mg6 Sn1' _cell_volume 205.52 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.33 0.17 0.75 1.0 Mg Mg1 1 0.16 0.81 0.25 1.0 Mg Mg2 1 0.69 0.34 0.25 1.0 Mg Mg3 1 0.67 0.83 0.25 1.0 Mg Mg4 1 0.33 0.67 0.75 1.0 Mg Mg5 1 0.83 0.17 0.75 1.0 Mg Mg6 1 0.84 0.66 0.75 1.0 Sn Sn7 1 0.16 0.34 0.25 1.0
La Mg 1 5.6 Mg 1 3.3 2 77 Mg 2 3.4 3 30 1 124 Mg 2 3.2 4 59 1 38 Mg 3 3.2 1 63 4 128 Mg 3 3.2 4 59 6 -3 Sn 1 3.2 5 59 2 1
La Mg Mg Mg Mg Mg Mg Sn 6.8 6.8 5.14 90 90 120
La Mg Mg Mg Mg Mg Mg Sn 0 5 - o o 0 5 o o o 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 5 o + - 3 5 o + o 3 6 o o - 3 6 o o o 4 6 - o o 4 6 o o o 4 5 - o o 4 5 o + o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o +
6.8 6.8 5.1 90 90 120 La 0.33 0.17 0.75 Mg 0.16 0.81 0.25 Mg 0.69 0.34 0.25 Mg 0.67 0.83 0.25 Mg 0.33 0.67 0.75 Mg 0.83 0.17 0.75 Mg 0.84 0.66 0.75 Sn 0.16 0.34 0.25
mb-mp-gap-000281
Amm2 Sn (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Sn]2([Mg]1)[La]1[Mg][La]2[Mg]1.[Mg] Mg (1a) [Mg]1[Mg][Mg][Sn]1.[Mg]1[Mg][Mg][Sn]1.[Mg][Mg][Mg][Mg].[Mg] Mg (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[La].[La] La (1b) [Mg]1[Sn]2[Mg][Sn]1[La]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1 Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Sn]1.[La]1[Mg][La][Sn]1.[Mg] Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Sn][La][Sn]1.[La]
CoLiMg6
Li Mg Mg Mg Mg Mg Mg Co
data_LiMg6Co _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.82 _cell_length_b 6.29 _cell_length_c 10.39 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural LiMg6Co _chemical_formula_sum 'Li2 Mg12 Co2' _cell_volume 315.19 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 2 0.5 0.0 0.66 1.0 Mg Mg1 4 0.0 0.24 0.09 1.0 Mg Mg2 4 0.5 0.25 0.41 1.0 Mg Mg3 2 0.0 0.0 0.33 1.0 Mg Mg4 2 0.0 0.0 0.83 1.0 Co Co5 2 0.5 0.0 0.16 1.0
data_LiMg6Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07 _cell_length_b 6.29 _cell_length_c 4.82 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 121.21 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg6Co _chemical_formula_sum 'Li1 Mg6 Co1' _cell_volume 157.6 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.17 0.84 0.25 1.0 Mg Mg1 1 0.67 0.33 0.25 1.0 Mg Mg2 1 0.67 0.84 0.25 1.0 Mg Mg3 1 0.32 0.17 0.75 1.0 Mg Mg4 1 0.32 0.65 0.75 1.0 Mg Mg5 1 0.85 0.17 0.75 1.0 Mg Mg6 1 0.84 0.67 0.75 1.0 Co Co7 1 0.17 0.34 0.25 1.0
Li Mg 1 5.4 Mg 1 3.0 2 30 Mg 2 3.0 3 88 1 -53 Mg 4 3.0 1 29 3 92 Mg 2 3.0 4 64 3 126 Mg 3 3.0 2 58 4 57 Co 4 2.9 5 59 3 -55
Li Mg Mg Mg Mg Mg Mg Co 6.07 6.29 4.82 90 90 121
Li Mg Mg Mg Mg Mg Mg Co 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 5 o + - 2 5 o + o 2 6 o o - 2 6 o o o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o +
6.1 6.3 4.8 90 90 121 Li 0.17 0.84 0.25 Mg 0.67 0.33 0.25 Mg 0.67 0.84 0.25 Mg 0.32 0.17 0.75 Mg 0.32 0.65 0.75 Mg 0.85 0.17 0.75 Mg 0.84 0.67 0.75 Co 0.17 0.34 0.25
mb-mp-gap-000284
Amm2 Mg (1a) [Mg][Mg][Mg][Mg][Co][Mg][Mg][Mg][Co].[Mg][Mg][Mg][Mg] Mg (1a) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Li][Mg][Li].[Mg][Mg][Mg] Li (1b) [Li][Mg][Mg][Co][Mg][Mg][Mg][Co]([Mg])[Mg].[Mg].[Mg].[Mg] Co (1b) [Mg]1[Mg][Co]2([Mg]1)[Mg][Mg][Mg]2.[Li].[Li].[Mg].[Mg].[Mg].[Mg] Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Co][Mg][Mg][Mg][Co].[Li][Mg][Li].[Mg] Mg (2e) [Mg]1[Mg][Mg][Co]1.[Li][Mg][Mg][Mg].[Li][Mg][Co][Mg].[Mg]
CrMg14Ti
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cr
data_Mg14TiCr _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.32 _cell_length_b 6.32 _cell_length_c 10.11 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14TiCr _chemical_formula_sum 'Mg14 Ti1 Cr1' _cell_volume 350.14 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 6 0.16 0.32 0.25 1.0 Mg Mg1 3 0.0 0.5 0.5 1.0 Mg Mg2 3 0.0 0.5 0.0 1.0 Mg Mg3 2 0.67 0.33 0.25 1.0 Ti Ti4 1 0.0 0.0 0.0 1.0 Cr Cr5 1 0.0 0.0 0.5 1.0
data_Mg14TiCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32 _cell_length_b 6.32 _cell_length_c 10.11 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14TiCr _chemical_formula_sum 'Mg14 Ti1 Cr1' _cell_volume 350.14 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.84 0.12 1.0 Mg Mg1 1 0.17 0.83 0.62 1.0 Mg Mg2 1 0.66 0.33 0.12 1.0 Mg Mg3 1 0.67 0.33 0.62 1.0 Mg Mg4 1 0.66 0.84 0.12 1.0 Mg Mg5 1 0.67 0.83 0.62 1.0 Mg Mg6 1 0.33 0.17 0.38 1.0 Mg Mg7 1 0.33 0.17 0.87 1.0 Mg Mg8 1 0.33 0.66 0.38 1.0 Mg Mg9 1 0.33 0.66 0.87 1.0 Mg Mg10 1 0.84 0.17 0.38 1.0 Mg Mg11 1 0.84 0.17 0.87 1.0 Mg Mg12 1 0.83 0.67 0.37 1.0 Mg Mg13 1 0.83 0.67 0.88 1.0 Ti Ti14 1 0.17 0.33 0.12 1.0 Cr Cr15 1 0.17 0.33 0.62 1.0
Mg Mg 1 5.1 Mg 1 5.5 2 90 Mg 3 5.1 2 47 1 180 Mg 1 3.1 3 30 2 90 Mg 2 3.2 4 30 5 -73 Mg 3 3.1 4 36 6 -88 Mg 4 3.1 6 89 7 -108 Mg 7 3.1 1 30 5 90 Mg 8 3.1 2 30 6 90 Mg 3 3.1 4 36 7 -123 Mg 4 3.1 8 63 11 -80 Mg 5 3.1 3 59 6 20 Mg 6 3.1 4 60 12 -1 Ti 7 3.1 9 60 1 0 Cr 7 3.1 8 35 9 -30
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cr 6.32 6.32 10.11 90 90 120
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cr 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 14 o o o 2 14 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o +
6.3 6.3 10.1 90 90 120 Mg 0.17 0.84 0.12 Mg 0.17 0.83 0.62 Mg 0.66 0.33 0.12 Mg 0.67 0.33 0.62 Mg 0.66 0.84 0.12 Mg 0.67 0.83 0.62 Mg 0.33 0.17 0.38 Mg 0.33 0.17 0.87 Mg 0.33 0.66 0.38 Mg 0.33 0.66 0.87 Mg 0.84 0.17 0.38 Mg 0.84 0.17 0.87 Mg 0.83 0.67 0.37 Mg 0.83 0.67 0.88 Ti 0.17 0.33 0.12 Cr 0.17 0.33 0.62
mb-mp-gap-000302
P-6m2 Ti (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Ti] Cr (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[Cr] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg][Ti][Mg][Mg][Mg][Mg][Ti][Mg].[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cr]1.[Mg][Cr]1[Mg][Mg][Mg]1 Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Ti].[Cr]
HfMg14Mo
Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo
data_HfMg14Mo _symmetry_space_group_name_H-M Amm2 _cell_length_a 10.12 _cell_length_b 6.07 _cell_length_c 11.21 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural HfMg14Mo _chemical_formula_sum 'Hf2 Mg28 Mo2' _cell_volume 689.46 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 2 0.5 0.0 0.67 1.0 Mg Mg1 8 0.26 0.25 0.08 1.0 Mg Mg2 4 0.0 0.25 0.42 1.0 Mg Mg3 4 0.25 0.0 0.83 1.0 Mg Mg4 4 0.26 0.0 0.32 1.0 Mg Mg5 4 0.5 0.25 0.92 1.0 Mg Mg6 2 0.0 0.0 0.17 1.0 Mg Mg7 2 0.0 0.0 0.67 1.0 Mo Mo8 2 0.5 0.0 0.17 1.0
data_HfMg14Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38 _cell_length_b 6.07 _cell_length_c 10.12 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 118.43 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg14Mo _chemical_formula_sum 'Hf1 Mg14 Mo1' _cell_volume 344.73 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.15 0.83 0.12 1.0 Mg Mg1 1 0.16 0.33 0.62 1.0 Mg Mg2 1 0.17 0.83 0.62 1.0 Mg Mg3 1 0.65 0.33 0.12 1.0 Mg Mg4 1 0.66 0.33 0.62 1.0 Mg Mg5 1 0.65 0.82 0.12 1.0 Mg Mg6 1 0.66 0.83 0.62 1.0 Mg Mg7 1 0.33 0.17 0.37 1.0 Mg Mg8 1 0.33 0.17 0.88 1.0 Mg Mg9 1 0.33 0.66 0.37 1.0 Mg Mg10 1 0.33 0.66 0.88 1.0 Mg Mg11 1 0.85 0.18 0.36 1.0 Mg Mg12 1 0.85 0.18 0.89 1.0 Mg Mg13 1 0.84 0.67 0.38 1.0 Mg Mg14 1 0.84 0.67 0.87 1.0 Mo Mo15 1 0.16 0.33 0.12 1.0
Hf Mg 1 5.9 Mg 2 3.0 1 59 Mg 1 5.3 2 64 3 143 Mg 2 3.2 4 58 3 -114 Mg 4 3.0 1 32 5 -90 Mg 5 3.1 3 31 2 180 Mg 4 3.0 2 16 5 93 Mg 2 3.2 5 60 7 -108 Mg 8 3.0 6 46 1 -45 Mg 9 3.0 2 62 3 1 Mg 4 3.1 5 38 8 -126 Mg 5 3.2 9 62 12 -82 Mg 12 3.0 7 29 5 -179 Mg 13 3.0 7 29 5 179 Mo 8 3.0 10 61 1 0
Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo 6.38 6.07 10.12 90 90 118
Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo 0 14 - o - 0 13 - o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o + o 0 15 o + o 0 15 o o o 0 10 o o - 0 9 o o o 0 8 o + - 0 7 o + o 1 11 - o o 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o + o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 15 o o o 3 15 + o o 3 7 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 3 14 o o - 3 13 o o o 4 7 o o o 4 8 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 11 - o o 7 11 o o o 7 9 o o o 7 9 o - o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 10 15 o o + 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o +
6.4 6.1 10.1 90 90 118 Hf 0.15 0.83 0.12 Mg 0.16 0.33 0.62 Mg 0.17 0.83 0.62 Mg 0.65 0.33 0.12 Mg 0.66 0.33 0.62 Mg 0.65 0.82 0.12 Mg 0.66 0.83 0.62 Mg 0.33 0.17 0.37 Mg 0.33 0.17 0.88 Mg 0.33 0.66 0.37 Mg 0.33 0.66 0.88 Mg 0.85 0.18 0.36 Mg 0.85 0.18 0.89 Mg 0.84 0.67 0.38 Mg 0.84 0.67 0.87 Mo 0.16 0.33 0.12
mb-mp-gap-000304
Amm2 Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg] Mg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg] Hf (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mo]([Mg]1)[Hf][Mo]1[Mg][Mg][Mg]1.[Mg] Mo (1b) [Mg]1[Mg][Mo]23([Mg]1)([Mg][Mg]3)[Mg][Mg]2.[Mg][Mg].[Mg].[Hf].[Hf] Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Hf]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg] Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mo]1[Mg][Mg]1.[Mg] Mg (2d) [Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg][Mg][Mg].[Mg] Mg (2e) [Mg]1[Mg][Mo]2[Hf]1[Mg][Mg]2.[Mg][Hf]1[Mg][Mo]21[Mg][Mg][Mg]2 Mg (4f) [Mg][Mg][Mg][Mg][Mg][Mg][Mo]12([Mg][Mg][Hf]2[Mg])[Mg][Mg]1
BaMg14Sb
Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb
data_BaMg14Sb _symmetry_space_group_name_H-M Amm2 _cell_length_a 10.59 _cell_length_b 6.61 _cell_length_c 11.52 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural BaMg14Sb _chemical_formula_sum 'Ba2 Mg28 Sb2' _cell_volume 806.22 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 2 0.5 0.0 0.17 1.0 Mg Mg1 8 0.23 0.24 0.58 1.0 Mg Mg2 4 0.0 0.25 0.92 1.0 Mg Mg3 4 0.24 0.0 0.34 1.0 Mg Mg4 4 0.25 0.0 0.83 1.0 Mg Mg5 4 0.5 0.24 0.42 1.0 Mg Mg6 2 0.0 0.0 0.17 1.0 Mg Mg7 2 0.0 0.0 0.67 1.0 Sb Sb8 2 0.5 0.0 0.66 1.0
data_BaMg14Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64 _cell_length_b 6.61 _cell_length_c 10.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.84 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg14Sb _chemical_formula_sum 'Ba1 Mg14 Sb1' _cell_volume 403.11 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.17 0.33 0.12 1.0 Mg Mg1 1 0.17 0.33 0.62 1.0 Mg Mg2 1 0.16 0.83 0.62 1.0 Mg Mg3 1 0.66 0.32 0.12 1.0 Mg Mg4 1 0.67 0.34 0.62 1.0 Mg Mg5 1 0.66 0.84 0.12 1.0 Mg Mg6 1 0.67 0.83 0.62 1.0 Mg Mg7 1 0.34 0.16 0.39 1.0 Mg Mg8 1 0.34 0.16 0.86 1.0 Mg Mg9 1 0.34 0.68 0.39 1.0 Mg Mg10 1 0.34 0.68 0.86 1.0 Mg Mg11 1 0.82 0.16 0.39 1.0 Mg Mg12 1 0.82 0.16 0.86 1.0 Mg Mg13 1 0.83 0.67 0.37 1.0 Mg Mg14 1 0.83 0.67 0.88 1.0 Sb Sb15 1 0.18 0.84 0.12 1.0
Ba Mg 1 5.3 Mg 2 3.3 1 90 Mg 1 3.3 2 90 3 121 Mg 2 3.3 4 58 3 -115 Mg 1 3.3 4 61 3 62 Mg 5 3.3 2 61 3 0 Mg 5 3.1 2 59 4 -21 Mg 5 3.1 2 59 7 112 Mg 7 3.1 3 57 2 71 Mg 7 3.1 3 57 2 -71 Mg 5 3.1 8 61 4 -37 Mg 5 3.1 9 61 12 -79 Mg 6 3.3 4 59 7 20 Mg 7 3.3 5 60 9 56 Sb 6 3.2 1 61 10 -71
Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb 6.64 6.61 10.59 90 90 119
Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 15 o o o 0 15 o - o 0 8 o o - 0 7 o o o 0 10 o o - 0 9 o o o 1 11 - o o 1 12 - o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 4 - o o 1 4 o o o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o - o 3 15 + o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 9 o o o 5 12 o + - 5 11 o + o 5 15 o o o 5 15 + o o 5 14 o o - 5 13 o o o 6 9 o o o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 15 o - o 7 11 - o o 7 11 o o o 7 13 - - o 7 13 o o o 7 9 o o o 7 9 o - o 8 15 o - + 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o + 11 13 o o o 11 13 o - o 12 14 o o o 12 14 o - o 13 15 + o o 14 15 + o +
6.6 6.6 10.6 90 90 119 Ba 0.17 0.33 0.12 Mg 0.17 0.33 0.62 Mg 0.16 0.83 0.62 Mg 0.66 0.32 0.12 Mg 0.67 0.34 0.62 Mg 0.66 0.84 0.12 Mg 0.67 0.83 0.62 Mg 0.34 0.16 0.39 Mg 0.34 0.16 0.86 Mg 0.34 0.68 0.39 Mg 0.34 0.68 0.86 Mg 0.82 0.16 0.39 Mg 0.82 0.16 0.86 Mg 0.83 0.67 0.37 Mg 0.83 0.67 0.88 Sb 0.18 0.84 0.12
mb-mp-gap-000305
Amm2 Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg] Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg].[Mg].[Mg] Sb (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Ba][Mg][Mg][Ba][Sb]1[Mg][Mg]1 Ba (1b) [Mg][Sb][Ba][Sb][Mg].[Mg][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg] Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Sb] Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Ba] Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Mg] Mg (2e) [Mg][Mg][Ba][Sb]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Sb][Ba] Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Sb][Ba].[Mg][Mg][Mg].[Mg]
BiLaMg14
La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi
data_LaMg14Bi _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.54 _cell_length_b 6.54 _cell_length_c 10.75 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural LaMg14Bi _chemical_formula_sum 'La1 Mg14 Bi1' _cell_volume 398.48 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.0 0.0 0.0 1.0 Mg Mg1 6 0.17 0.34 0.25 1.0 Mg Mg2 3 0.01 0.51 0.0 1.0 Mg Mg3 3 0.5 0.01 0.5 1.0 Mg Mg4 2 0.67 0.33 0.24 1.0 Bi Bi5 1 0.0 0.0 0.5 1.0
data_LaMg14Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54 _cell_length_b 6.54 _cell_length_c 10.75 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg14Bi _chemical_formula_sum 'La1 Mg14 Bi1' _cell_volume 398.48 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.17 0.33 0.12 1.0 Mg Mg1 1 0.18 0.84 0.12 1.0 Mg Mg2 1 0.16 0.83 0.62 1.0 Mg Mg3 1 0.66 0.32 0.12 1.0 Mg Mg4 1 0.67 0.34 0.62 1.0 Mg Mg5 1 0.66 0.84 0.12 1.0 Mg Mg6 1 0.67 0.83 0.62 1.0 Mg Mg7 1 0.34 0.16 0.38 1.0 Mg Mg8 1 0.34 0.16 0.87 1.0 Mg Mg9 1 0.34 0.67 0.38 1.0 Mg Mg10 1 0.34 0.67 0.87 1.0 Mg Mg11 1 0.83 0.16 0.38 1.0 Mg Mg12 1 0.83 0.16 0.87 1.0 Mg Mg13 1 0.83 0.67 0.37 1.0 Mg Mg14 1 0.83 0.67 0.88 1.0 Bi Bi15 1 0.17 0.33 0.62 1.0
La Mg 1 3.3 Mg 2 5.4 1 90 Mg 1 3.3 2 120 3 -91 Mg 4 5.4 3 46 1 -142 Mg 2 3.2 1 61 4 0 Mg 5 3.2 3 30 6 73 Mg 5 3.3 4 35 1 31 Mg 5 3.3 7 91 8 -109 Mg 3 3.3 7 59 2 19 Mg 3 3.3 7 59 9 36 Mg 8 3.2 5 60 4 35 Mg 9 3.2 5 60 12 80 Mg 6 3.2 4 59 12 1 Mg 13 3.3 9 60 11 2 Bi 3 3.3 7 60 5 0
La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 6.54 6.54 10.75 90 90 120
La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 10 o o - 0 9 o o o 0 1 o o o 0 1 o - o 0 8 o o - 0 7 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 8 o + - 1 7 o + o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 15 o + o 2 15 o o o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 15 o o o 4 15 + o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 15 o o o 6 15 + + o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 14 - - o 8 14 o o o 8 15 o o o 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o o
6.5 6.5 10.8 90 90 120 La 0.17 0.33 0.12 Mg 0.18 0.84 0.12 Mg 0.16 0.83 0.62 Mg 0.66 0.32 0.12 Mg 0.67 0.34 0.62 Mg 0.66 0.84 0.12 Mg 0.67 0.83 0.62 Mg 0.34 0.16 0.38 Mg 0.34 0.16 0.87 Mg 0.34 0.67 0.38 Mg 0.34 0.67 0.87 Mg 0.83 0.16 0.38 Mg 0.83 0.16 0.87 Mg 0.83 0.67 0.37 Mg 0.83 0.67 0.88 Bi 0.17 0.33 0.62
mb-mp-gap-000310
P-6m2 La (1a) [Mg][La]123([Mg])([Mg])([Mg])([Mg])([Mg])([Mg][Mg]3)([Mg][Mg]2)[Mg][Mg]1 Bi (1b) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Bi] Mg (2i) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg] Mg (3j) [La]1[Mg][Mg][La][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1 Mg (3k) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Bi].[Bi] Mg (6n) [Mg]1[Mg][Mg]1.[Mg][La][Mg][Bi]([Mg])[Mg].[Mg][Mg][Mg][Mg]
KMg14Sr
K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg
data_KSrMg14 _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.83 _cell_length_b 6.83 _cell_length_c 10.51 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural KSrMg14 _chemical_formula_sum 'K1 Sr1 Mg14' _cell_volume 424.86 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.0 0.0 0.0 1.0 Sr Sr1 1 0.0 0.0 0.5 1.0 Mg Mg2 6 0.18 0.36 0.25 1.0 Mg Mg3 3 0.01 0.5 0.0 1.0 Mg Mg4 3 0.01 0.51 0.5 1.0 Mg Mg5 2 0.67 0.33 0.25 1.0
data_KSrMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83 _cell_length_b 6.83 _cell_length_c 10.51 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrMg14 _chemical_formula_sum 'K1 Sr1 Mg14' _cell_volume 424.86 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.17 0.33 0.12 1.0 Sr Sr1 1 0.17 0.33 0.62 1.0 Mg Mg2 1 0.17 0.84 0.12 1.0 Mg Mg3 1 0.18 0.84 0.62 1.0 Mg Mg4 1 0.66 0.33 0.12 1.0 Mg Mg5 1 0.66 0.32 0.62 1.0 Mg Mg6 1 0.66 0.84 0.12 1.0 Mg Mg7 1 0.66 0.84 0.62 1.0 Mg Mg8 1 0.34 0.16 0.38 1.0 Mg Mg9 1 0.34 0.16 0.87 1.0 Mg Mg10 1 0.34 0.69 0.38 1.0 Mg Mg11 1 0.34 0.69 0.87 1.0 Mg Mg12 1 0.81 0.16 0.38 1.0 Mg Mg13 1 0.81 0.16 0.87 1.0 Mg Mg14 1 0.83 0.67 0.38 1.0 Mg Mg15 1 0.83 0.67 0.87 1.0
K Sr 1 5.3 Mg 1 3.4 2 90 Mg 2 3.4 3 57 1 179 Mg 1 3.4 3 120 2 -90 Mg 2 3.4 5 57 4 -116 Mg 3 3.3 1 61 5 0 Mg 4 3.3 2 61 6 0 Mg 6 3.2 5 36 2 33 Mg 6 3.2 2 61 8 111 Mg 4 3.2 8 59 3 18 Mg 4 3.2 8 59 2 71 Mg 9 3.2 6 60 5 38 Mg 10 3.2 6 60 13 79 Mg 8 3.3 6 58 7 -21 Mg 8 3.3 6 58 14 3
K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 6.83 6.83 10.51 90 90 120
K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 13 - o - 0 12 - o o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o o o 0 11 o o - 0 10 o o o 0 2 o o o 0 2 o - o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 5 - o o 1 5 o o o 1 7 - - o 1 7 o o o 1 10 o o o 1 11 o o o 1 3 o o o 1 3 o - o 1 8 o o o 1 9 o o o 2 15 - o - 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 11 o o - 2 10 o o o 2 9 o + - 2 8 o + o 3 14 - o o 3 15 - o o 3 5 - o o 3 5 o + o 3 7 - o o 3 7 o o o 3 10 o o o 3 11 o o o 3 8 o + o 3 9 o + o 4 9 o o - 4 8 o o o 4 15 o o - 4 14 o o o 4 6 o o o 4 6 o - o 4 13 o o - 4 12 o o o 5 8 o o o 5 9 o o o 5 14 o o o 5 15 o o o 5 7 o o o 5 7 o - o 5 12 o o o 5 13 o o o 6 11 o o - 6 10 o o o 6 13 o + - 6 12 o + o 6 15 o o - 6 14 o o o 7 10 o o o 7 11 o o o 7 12 o + o 7 13 o + o 7 14 o o o 7 15 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 - - o 9 15 o o o 9 11 o o o 9 11 o - o 9 13 - o o 9 13 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o + o 12 14 o o o 12 14 o - o 13 15 o o o 13 15 o - o
6.8 6.8 10.5 90 90 120 K 0.17 0.33 0.12 Sr 0.17 0.33 0.62 Mg 0.17 0.84 0.12 Mg 0.18 0.84 0.62 Mg 0.66 0.33 0.12 Mg 0.66 0.32 0.62 Mg 0.66 0.84 0.12 Mg 0.66 0.84 0.62 Mg 0.34 0.16 0.38 Mg 0.34 0.16 0.87 Mg 0.34 0.69 0.38 Mg 0.34 0.69 0.87 Mg 0.81 0.16 0.38 Mg 0.81 0.16 0.87 Mg 0.83 0.67 0.38 Mg 0.83 0.67 0.87
mb-mp-gap-000312
P-6m2 K (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[K] Sr (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Sr] Mg (2i) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Mg].[Mg] Mg (3j) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Mg].[K].[K] Mg (3k) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Sr].[Mg][Sr].[Mg].[Mg].[Mg] Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Sr][Mg][K].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
CuMg14Mo
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Mo
data_Mg14CuMo _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.25 _cell_length_b 6.25 _cell_length_c 9.79 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14CuMo _chemical_formula_sum 'Mg14 Cu1 Mo1' _cell_volume 331.41 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 6 0.16 0.32 0.25 1.0 Mg Mg1 3 0.0 0.5 0.5 1.0 Mg Mg2 3 0.5 0.0 0.0 1.0 Mg Mg3 2 0.67 0.33 0.25 1.0 Cu Cu4 1 0.0 0.0 0.0 1.0 Mo Mo5 1 0.0 0.0 0.5 1.0
data_Mg14CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25 _cell_length_b 6.25 _cell_length_c 9.79 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CuMo _chemical_formula_sum 'Mg14 Cu1 Mo1' _cell_volume 331.41 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.83 0.12 1.0 Mg Mg1 1 0.17 0.83 0.62 1.0 Mg Mg2 1 0.67 0.33 0.12 1.0 Mg Mg3 1 0.67 0.33 0.62 1.0 Mg Mg4 1 0.67 0.83 0.12 1.0 Mg Mg5 1 0.67 0.83 0.62 1.0 Mg Mg6 1 0.33 0.17 0.38 1.0 Mg Mg7 1 0.33 0.17 0.87 1.0 Mg Mg8 1 0.33 0.65 0.38 1.0 Mg Mg9 1 0.33 0.65 0.87 1.0 Mg Mg10 1 0.85 0.17 0.38 1.0 Mg Mg11 1 0.85 0.17 0.87 1.0 Mg Mg12 1 0.83 0.67 0.38 1.0 Mg Mg13 1 0.83 0.67 0.87 1.0 Cu Cu14 1 0.17 0.33 0.12 1.0 Mo Mo15 1 0.17 0.33 0.62 1.0
Mg Mg 1 4.9 Mg 1 5.4 2 90 Mg 3 4.9 2 48 1 -179 Mg 3 3.1 1 30 2 -90 Mg 2 3.1 4 30 5 -72 Mg 4 3.1 3 37 6 88 Mg 4 3.1 6 88 7 -106 Mg 7 3.0 2 29 6 -90 Mg 8 3.0 2 29 6 90 Mg 4 3.1 3 37 7 125 Mg 4 3.1 8 65 11 -80 Mg 6 3.0 4 59 5 -20 Mg 6 3.0 4 59 12 -2 Cu 7 3.0 9 60 1 0 Mo 8 3.0 7 35 10 30
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Mo 6.25 6.25 9.79 90 90 120
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Mo 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 14 o o o 2 14 + o o 2 6 o o o 2 13 o o - 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o +
6.3 6.3 9.8 90 90 120 Mg 0.17 0.83 0.12 Mg 0.17 0.83 0.62 Mg 0.67 0.33 0.12 Mg 0.67 0.33 0.62 Mg 0.67 0.83 0.12 Mg 0.67 0.83 0.62 Mg 0.33 0.17 0.38 Mg 0.33 0.17 0.87 Mg 0.33 0.65 0.38 Mg 0.33 0.65 0.87 Mg 0.85 0.17 0.38 Mg 0.85 0.17 0.87 Mg 0.83 0.67 0.38 Mg 0.83 0.67 0.87 Cu 0.17 0.33 0.12 Mo 0.17 0.33 0.62
mb-mp-gap-000314
P-6m2 Cu (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg].[Mg].[Cu] Mo (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg].[Mg].[Mo] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mo]1.[Mg]1[Mg][Mg][Mo]1.[Mg] Mg (6n) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Cu].[Mo]
Mg14NbZr
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Nb
data_Mg14ZrNb _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.41 _cell_length_b 6.41 _cell_length_c 9.98 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14ZrNb _chemical_formula_sum 'Mg14 Zr1 Nb1' _cell_volume 354.58 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 6 0.16 0.32 0.25 1.0 Mg Mg1 3 0.0 0.5 0.5 1.0 Mg Mg2 3 0.0 0.5 0.0 1.0 Mg Mg3 2 0.67 0.33 0.25 1.0 Zr Zr4 1 0.0 0.0 0.0 1.0 Nb Nb5 1 0.0 0.0 0.5 1.0
data_Mg14ZrNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41 _cell_length_b 6.41 _cell_length_c 9.98 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14ZrNb _chemical_formula_sum 'Mg14 Zr1 Nb1' _cell_volume 354.58 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.84 0.12 1.0 Mg Mg1 1 0.17 0.83 0.62 1.0 Mg Mg2 1 0.66 0.33 0.12 1.0 Mg Mg3 1 0.67 0.33 0.62 1.0 Mg Mg4 1 0.66 0.84 0.12 1.0 Mg Mg5 1 0.67 0.83 0.62 1.0 Mg Mg6 1 0.33 0.17 0.38 1.0 Mg Mg7 1 0.33 0.17 0.87 1.0 Mg Mg8 1 0.33 0.66 0.38 1.0 Mg Mg9 1 0.33 0.66 0.87 1.0 Mg Mg10 1 0.84 0.17 0.38 1.0 Mg Mg11 1 0.84 0.17 0.87 1.0 Mg Mg12 1 0.83 0.67 0.37 1.0 Mg Mg13 1 0.83 0.67 0.88 1.0 Zr Zr14 1 0.17 0.33 0.12 1.0 Nb Nb15 1 0.17 0.33 0.62 1.0
Mg Mg 1 5.0 Mg 1 5.5 2 90 Mg 3 5.0 2 48 1 180 Mg 1 3.2 3 30 2 90 Mg 2 3.2 4 30 5 -72 Mg 4 3.1 3 37 6 88 Mg 4 3.1 6 89 7 -105 Mg 2 3.1 6 59 7 -34 Mg 2 3.1 6 59 8 34 Mg 4 3.1 3 37 7 124 Mg 4 3.1 8 65 11 -79 Mg 5 3.1 3 59 6 21 Mg 6 3.1 4 59 12 -2 Zr 7 3.1 9 60 1 0 Nb 7 3.0 8 36 9 -30
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Nb 6.41 6.41 9.98 90 90 120
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Nb 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 14 o o o 2 14 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o +
6.4 6.4 10.0 90 90 120 Mg 0.17 0.84 0.12 Mg 0.17 0.83 0.62 Mg 0.66 0.33 0.12 Mg 0.67 0.33 0.62 Mg 0.66 0.84 0.12 Mg 0.67 0.83 0.62 Mg 0.33 0.17 0.38 Mg 0.33 0.17 0.87 Mg 0.33 0.66 0.38 Mg 0.33 0.66 0.87 Mg 0.84 0.17 0.38 Mg 0.84 0.17 0.87 Mg 0.83 0.67 0.37 Mg 0.83 0.67 0.88 Zr 0.17 0.33 0.12 Nb 0.17 0.33 0.62
mb-mp-gap-000316
P-6m2 Zr (1a) [Mg][Mg][Mg][Zr]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg].[Mg].[Mg].[Mg] Nb (1b) [Mg]1[Mg][Nb]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg][Mg]3.[Mg].[Mg].[Mg] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Zr]1.[Mg]1[Mg][Mg][Zr]1.[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Nb]1.[Mg]1[Mg][Mg][Nb]1.[Mg] Mg (6n) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Nb]1[Mg][Zr][Mg]1
FeMg14Mn
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mn Fe
data_Mg14MnFe _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.29 _cell_length_b 6.29 _cell_length_c 9.89 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14MnFe _chemical_formula_sum 'Mg14 Mn1 Fe1' _cell_volume 338.66 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 6 0.16 0.32 0.25 1.0 Mg Mg1 3 0.0 0.5 0.0 1.0 Mg Mg2 3 0.5 0.0 0.5 1.0 Mg Mg3 2 0.67 0.33 0.25 1.0 Mn Mn4 1 0.0 0.0 0.0 1.0 Fe Fe5 1 0.0 0.0 0.5 1.0
data_Mg14MnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29 _cell_length_b 6.29 _cell_length_c 9.89 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14MnFe _chemical_formula_sum 'Mg14 Mn1 Fe1' _cell_volume 338.66 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.83 0.12 1.0 Mg Mg1 1 0.17 0.83 0.62 1.0 Mg Mg2 1 0.67 0.33 0.12 1.0 Mg Mg3 1 0.67 0.33 0.62 1.0 Mg Mg4 1 0.67 0.83 0.12 1.0 Mg Mg5 1 0.67 0.83 0.62 1.0 Mg Mg6 1 0.33 0.17 0.38 1.0 Mg Mg7 1 0.33 0.17 0.87 1.0 Mg Mg8 1 0.33 0.65 0.38 1.0 Mg Mg9 1 0.33 0.65 0.87 1.0 Mg Mg10 1 0.85 0.17 0.38 1.0 Mg Mg11 1 0.85 0.17 0.87 1.0 Mg Mg12 1 0.83 0.67 0.37 1.0 Mg Mg13 1 0.83 0.67 0.88 1.0 Mn Mn14 1 0.17 0.33 0.12 1.0 Fe Fe15 1 0.17 0.33 0.62 1.0
Mg Mg 1 4.9 Mg 1 5.4 2 90 Mg 3 4.9 2 48 1 180 Mg 1 3.1 3 30 4 90 Mg 4 3.1 2 30 5 72 Mg 4 3.1 3 37 6 88 Mg 4 3.1 6 89 7 -106 Mg 7 3.0 2 29 6 -89 Mg 8 3.0 2 29 6 89 Mg 4 3.1 3 37 7 124 Mg 4 3.1 8 64 11 -79 Mg 5 3.1 3 59 6 20 Mg 6 3.1 4 59 12 -2 Mn 7 3.0 9 60 1 0 Fe 7 3.0 8 35 9 -30
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mn Fe 6.29 6.29 9.89 90 90 120
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mn Fe 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 14 o o o 2 14 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 15 o o o 3 15 + o o 3 7 o o o 3 12 o o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o +
6.3 6.3 9.9 90 90 120 Mg 0.17 0.83 0.12 Mg 0.17 0.83 0.62 Mg 0.67 0.33 0.12 Mg 0.67 0.33 0.62 Mg 0.67 0.83 0.12 Mg 0.67 0.83 0.62 Mg 0.33 0.17 0.38 Mg 0.33 0.17 0.87 Mg 0.33 0.65 0.38 Mg 0.33 0.65 0.87 Mg 0.85 0.17 0.38 Mg 0.85 0.17 0.87 Mg 0.83 0.67 0.37 Mg 0.83 0.67 0.88 Mn 0.17 0.33 0.12 Fe 0.17 0.33 0.62
mb-mp-gap-000329
P-6m2 Mn (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mn].[Mg] Fe (1b) [Mg][Mg][Fe]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mn]1.[Mg]1[Mg][Mg][Mn]1.[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Fe]1.[Mg]1[Mg][Mg][Fe]1.[Mg] Mg (6n) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Fe]1[Mg][Mg]1.[Mn]
CaKMg14
K Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg
data_KCaMg14 _symmetry_space_group_name_H-M Amm2 _cell_length_a 10.78 _cell_length_b 6.62 _cell_length_c 11.5 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural KCaMg14 _chemical_formula_sum 'K2 Ca2 Mg28' _cell_volume 820.25 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 2 0.5 0.0 0.67 1.0 Ca Ca1 2 0.5 0.0 0.16 1.0 Mg Mg2 8 0.23 0.25 0.08 1.0 Mg Mg3 4 0.0 0.25 0.92 1.0 Mg Mg4 4 0.24 0.0 0.84 1.0 Mg Mg5 4 0.25 0.0 0.34 1.0 Mg Mg6 4 0.5 0.25 0.42 1.0 Mg Mg7 2 0.0 0.0 0.17 1.0 Mg Mg8 2 0.0 0.0 0.67 1.0
data_KCaMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63 _cell_length_b 6.62 _cell_length_c 10.78 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.92 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaMg14 _chemical_formula_sum 'K1 Ca1 Mg14' _cell_volume 410.13 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.17 0.83 0.12 1.0 Ca Ca1 1 0.17 0.34 0.12 1.0 Mg Mg2 1 0.17 0.33 0.62 1.0 Mg Mg3 1 0.17 0.83 0.62 1.0 Mg Mg4 1 0.66 0.33 0.12 1.0 Mg Mg5 1 0.67 0.33 0.62 1.0 Mg Mg6 1 0.66 0.83 0.12 1.0 Mg Mg7 1 0.67 0.83 0.62 1.0 Mg Mg8 1 0.34 0.18 0.39 1.0 Mg Mg9 1 0.34 0.18 0.86 1.0 Mg Mg10 1 0.34 0.67 0.39 1.0 Mg Mg11 1 0.34 0.67 0.86 1.0 Mg Mg12 1 0.83 0.16 0.38 1.0 Mg Mg13 1 0.83 0.16 0.87 1.0 Mg Mg14 1 0.82 0.66 0.38 1.0 Mg Mg15 1 0.82 0.66 0.87 1.0
K Ca 1 3.3 Mg 2 5.4 1 90 Mg 3 3.3 1 58 2 179 Mg 2 3.3 1 121 3 -90 Mg 3 3.3 5 58 4 -116 Mg 2 3.3 1 60 5 0 Mg 6 3.3 4 30 3 -180 Mg 6 3.1 3 58 5 -20 Mg 6 3.1 3 58 8 110 Mg 8 3.1 3 58 4 -70 Mg 8 3.1 3 58 4 70 Mg 6 3.3 9 61 5 -35 Mg 6 3.3 10 61 13 -82 Mg 8 3.2 6 59 9 -56 Mg 8 3.2 6 59 10 56
K Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 6.63 6.62 10.78 90 90 119
K Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 15 - o - 0 14 - o o 0 4 - o o 0 4 o + o 0 1 o + o 0 1 o o o 0 6 - o o 0 6 o o o 0 11 o o - 0 10 o o o 0 9 o + - 0 8 o + o 1 13 - o - 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 9 o o - 1 8 o o o 1 11 o o - 1 10 o o o 2 12 - o o 2 13 - o o 2 7 - - o 2 7 o o o 2 3 o o o 2 3 o - o 2 5 - o o 2 5 o o o 2 8 o o o 2 9 o o o 2 10 o o o 2 11 o o o 3 14 - o o 3 15 - o o 3 5 - o o 3 5 o + o 3 7 - o o 3 7 o o o 3 10 o o o 3 11 o o o 3 8 o + o 3 9 o + o 4 9 o o - 4 8 o o o 4 15 o o - 4 14 o o o 4 6 o o o 4 6 o - o 4 13 o o - 4 12 o o o 5 8 o o o 5 9 o o o 5 14 o o o 5 15 o o o 5 7 o o o 5 7 o - o 5 12 o o o 5 13 o o o 6 11 o o - 6 10 o o o 6 13 o + - 6 12 o + o 6 15 o o - 6 14 o o o 7 10 o o o 7 11 o o o 7 12 o + o 7 13 o + o 7 14 o o o 7 15 o o o 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 15 - - o 9 15 o o o 9 11 o o o 9 11 o - o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o + o 12 14 o o o 12 14 o - o 13 15 o o o 13 15 o - o
6.6 6.6 10.8 90 90 119 K 0.17 0.83 0.12 Ca 0.17 0.34 0.12 Mg 0.17 0.33 0.62 Mg 0.17 0.83 0.62 Mg 0.66 0.33 0.12 Mg 0.67 0.33 0.62 Mg 0.66 0.83 0.12 Mg 0.67 0.83 0.62 Mg 0.34 0.18 0.39 Mg 0.34 0.18 0.86 Mg 0.34 0.67 0.39 Mg 0.34 0.67 0.86 Mg 0.83 0.16 0.38 Mg 0.83 0.16 0.87 Mg 0.82 0.66 0.38 Mg 0.82 0.66 0.87
mb-mp-gap-000330
Amm2 Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg] Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg] Ca (1b) [K][Mg][Ca][Mg][K].[Mg][Mg].[Mg][Mg].[Mg].[Mg].[Mg].[Mg] K (1b) [Mg][Ca][Mg][K].[Mg][Ca][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg] Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Ca][Mg].[Mg] Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][K].[Mg].[Mg].[Mg] Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Mg] Mg (2e) [Mg][Ca][Mg][K].[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][Ca][K] Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[K][Mg][Ca].[Mg]
Mg14NiV
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V Ni
data_Mg14VNi _symmetry_space_group_name_H-M Amm2 _cell_length_a 9.87 _cell_length_b 6.26 _cell_length_c 10.88 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural Mg14VNi _chemical_formula_sum 'Mg28 V2 Ni2' _cell_volume 672.38 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.27 0.25 0.09 1.0 Mg Mg1 4 0.0 0.25 0.42 1.0 Mg Mg2 4 0.25 0.0 0.83 1.0 Mg Mg3 4 0.26 0.0 0.33 1.0 Mg Mg4 4 0.5 0.24 0.91 1.0 Mg Mg5 2 0.0 0.0 0.17 1.0 Mg Mg6 2 0.0 0.0 0.66 1.0 V V7 2 0.5 0.0 0.67 1.0 Ni Ni8 2 0.5 0.0 0.17 1.0
data_Mg14VNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28 _cell_length_b 6.26 _cell_length_c 9.87 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.91 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14VNi _chemical_formula_sum 'Mg14 V1 Ni1' _cell_volume 336.19 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.33 0.62 1.0 Mg Mg1 1 0.17 0.84 0.62 1.0 Mg Mg2 1 0.67 0.34 0.12 1.0 Mg Mg3 1 0.66 0.33 0.62 1.0 Mg Mg4 1 0.67 0.83 0.12 1.0 Mg Mg5 1 0.66 0.83 0.62 1.0 Mg Mg6 1 0.32 0.17 0.36 1.0 Mg Mg7 1 0.32 0.17 0.89 1.0 Mg Mg8 1 0.32 0.66 0.36 1.0 Mg Mg9 1 0.32 0.66 0.89 1.0 Mg Mg10 1 0.85 0.17 0.36 1.0 Mg Mg11 1 0.85 0.17 0.89 1.0 Mg Mg12 1 0.84 0.67 0.37 1.0 Mg Mg13 1 0.84 0.67 0.88 1.0 V V14 1 0.16 0.83 0.12 1.0 Ni Ni15 1 0.16 0.33 0.12 1.0
Mg Mg 1 3.1 Mg 1 5.8 2 105 Mg 1 3.1 3 58 2 -116 Mg 3 3.1 4 90 1 60 Mg 2 3.1 1 60 4 0 Mg 3 3.0 1 19 4 99 Mg 1 3.2 4 62 6 -109 Mg 5 3.0 7 46 1 -20 Mg 8 3.1 1 61 2 0 Mg 3 3.0 4 39 7 -122 Mg 4 3.2 8 61 11 -80 Mg 5 3.0 3 60 6 21 Mg 6 3.1 4 59 12 0 V 9 2.9 5 67 2 87 Ni 7 2.9 9 58 15 1
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V Ni 6.28 6.26 9.87 90 90 119
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V Ni 0 10 - o o 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 8 o o o 0 9 o o o 0 1 o o o 0 1 o - o 0 6 o o o 0 7 o o o 1 12 - o o 1 13 - o o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o + o 1 6 o + o 1 7 o + o 1 8 o o o 1 9 o o o 2 7 o o - 2 15 o o o 2 15 + o o 2 6 o o o 2 14 o - o 2 14 + o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 2 13 o o - 2 12 o o o 3 6 o o o 3 7 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 3 12 o o o 3 13 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 14 o o o 4 14 + o o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 6 14 o - o 7 13 - - o 7 13 o o o 7 11 - o o 7 11 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 14 o - + 8 10 - o o 8 10 o + o 8 14 o o o 8 12 - o o 8 12 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o + 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o + 12 14 + o o 13 14 + o + 14 15 o + o 14 15 o o o
6.3 6.3 9.9 90 90 119 Mg 0.17 0.33 0.62 Mg 0.17 0.84 0.62 Mg 0.67 0.34 0.12 Mg 0.66 0.33 0.62 Mg 0.67 0.83 0.12 Mg 0.66 0.83 0.62 Mg 0.32 0.17 0.36 Mg 0.32 0.17 0.89 Mg 0.32 0.66 0.36 Mg 0.32 0.66 0.89 Mg 0.85 0.17 0.36 Mg 0.85 0.17 0.89 Mg 0.84 0.67 0.37 Mg 0.84 0.67 0.88 V 0.16 0.83 0.12 Ni 0.16 0.33 0.12
mb-mp-gap-000336
Amm2 Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1 Mg (1a) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg][Mg].[Mg] V (1b) [Mg]1[Mg][V]23([Mg]1)([Mg][Ni][Mg]2)[Mg][Ni][Mg]3.[Mg][Mg].[Mg] Ni (1b) [Mg][V]1[Mg][Ni]23([Mg]1)([Mg][Mg][Mg]2)[Mg][V][Mg]3.[Mg].[Mg] Mg (2c) [Mg]1[Mg][Mg]1.[Mg][V]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1 Mg (2c) [Mg][Mg][Mg][Mg][Mg][Ni]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1 Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg].[Mg] Mg (2e) [Mg]1[Ni]2[V]1[Mg]2.[Mg]1[Mg][Ni]([Mg]1)[V]1[Mg][Mg][Mg]1.[Mg] Mg (4f) [Mg][Mg][Mg][Mg][Mg][Mg][V@]1([Mg])[Mg][Ni]21[Mg][Mg]2.[Mg]
CeMg14V
Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V
data_CeMg14V _symmetry_space_group_name_H-M Amm2 _cell_length_a 10.38 _cell_length_b 6.04 _cell_length_c 11.49 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural CeMg14V _chemical_formula_sum 'Ce2 Mg28 V2' _cell_volume 720.88 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 2 0.5 0.0 0.68 1.0 Mg Mg1 8 0.25 0.25 0.08 1.0 Mg Mg2 4 0.0 0.25 0.42 1.0 Mg Mg3 4 0.24 0.0 0.83 1.0 Mg Mg4 4 0.27 0.0 0.32 1.0 Mg Mg5 4 0.5 0.25 0.93 1.0 Mg Mg6 2 0.0 0.0 0.17 1.0 Mg Mg7 2 0.0 0.0 0.67 1.0 V V8 2 0.5 0.0 0.17 1.0
data_CeMg14V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49 _cell_length_b 6.04 _cell_length_c 10.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 117.74 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg14V _chemical_formula_sum 'Ce1 Mg14 V1' _cell_volume 360.44 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.15 0.82 0.12 1.0 Mg Mg1 1 0.16 0.33 0.62 1.0 Mg Mg2 1 0.16 0.83 0.62 1.0 Mg Mg3 1 0.65 0.33 0.12 1.0 Mg Mg4 1 0.66 0.33 0.62 1.0 Mg Mg5 1 0.65 0.82 0.12 1.0 Mg Mg6 1 0.66 0.83 0.62 1.0 Mg Mg7 1 0.34 0.18 0.38 1.0 Mg Mg8 1 0.34 0.18 0.87 1.0 Mg Mg9 1 0.34 0.67 0.38 1.0 Mg Mg10 1 0.34 0.67 0.87 1.0 Mg Mg11 1 0.86 0.18 0.36 1.0 Mg Mg12 1 0.86 0.18 0.89 1.0 Mg Mg13 1 0.84 0.67 0.39 1.0 Mg Mg14 1 0.84 0.67 0.86 1.0 V V15 1 0.17 0.33 0.12 1.0
Ce Mg 1 6.0 Mg 2 3.0 1 60 Mg 1 5.3 2 64 3 143 Mg 2 3.3 4 59 3 -114 Mg 4 3.0 1 32 5 -89 Mg 5 3.1 3 32 2 -180 Mg 4 3.1 2 15 5 87 Mg 2 3.2 5 59 7 -107 Mg 8 3.0 6 46 2 11 Mg 9 3.0 2 62 7 55 Mg 4 3.1 8 65 5 32 Mg 9 3.3 5 62 11 -121 Mg 12 3.0 7 27 5 -180 Mg 13 3.0 7 27 5 180 V 1 3.0 6 60 4 0
Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V 6.49 6.04 10.38 90 90 117
Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V 0 14 - o - 0 13 - o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o + o 0 15 o + o 0 15 o o o 0 10 o o - 0 9 o o o 0 8 o + - 0 7 o + o 1 11 - o o 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o + o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o o o 3 15 + o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 3 14 o o - 3 13 o o o 4 7 o o o 4 8 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 11 - o o 7 11 o o o 7 9 o o o 7 9 o - o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 10 15 o o + 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o +
6.5 6.0 10.4 90 90 117 Ce 0.15 0.82 0.12 Mg 0.16 0.33 0.62 Mg 0.16 0.83 0.62 Mg 0.65 0.33 0.12 Mg 0.66 0.33 0.62 Mg 0.65 0.82 0.12 Mg 0.66 0.83 0.62 Mg 0.34 0.18 0.38 Mg 0.34 0.18 0.87 Mg 0.34 0.67 0.38 Mg 0.34 0.67 0.87 Mg 0.86 0.18 0.36 Mg 0.86 0.18 0.89 Mg 0.84 0.67 0.39 Mg 0.84 0.67 0.86 V 0.17 0.33 0.12
mb-mp-gap-000337
Amm2 Mg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg] Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg] V (1b) [Mg][Mg][Mg][V]12([Mg])([Mg][Mg]1)[Ce][Mg][Mg][Ce]2.[Mg][Mg] Ce (1b) [Mg][Mg][V@]12[Mg][Mg][V@]([Ce]2)([Mg][Mg]1)[Mg][Mg].[Mg].[Mg] Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][V]1[Mg][Mg]1.[Mg] Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Ce] Mg (2d) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg] Mg (2e) [Mg][Mg][Mg][V]1([Ce])[Mg][Mg][Mg][V]([Mg][Mg][Mg]1)[Ce] Mg (4f) [Mg][Mg][Mg][Mg][V]([Mg][Mg][Mg][Mg])([Mg][Mg][Mg])[Ce]
CdCrMg6O8
Mg Mg Mg Mg Mg Mg Cr Cd O O O O O O O O
data_Mg6CrCdO8 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 4.43 _cell_length_b 4.43 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg6CrCdO8 _chemical_formula_sum 'Mg6 Cr1 Cd1 O8' _cell_volume 168.97 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.0 0.5 0.25 1.0 Mg Mg1 1 0.0 0.0 0.5 1.0 Mg Mg2 1 0.5 0.5 0.5 1.0 Cr Cr3 1 0.0 0.0 0.0 1.0 Cd Cd4 1 0.5 0.5 0.0 1.0 O O5 2 0.0 0.0 0.25 1.0 O O6 2 0.0 0.5 0.0 1.0 O O7 2 0.0 0.5 0.5 1.0 O O8 2 0.5 0.5 0.27 1.0
data_Mg6CrCdO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.6 _cell_length_b 4.43 _cell_length_c 4.43 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CrCdO8 _chemical_formula_sum 'Mg6 Cr1 Cd1 O8' _cell_volume 168.97 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.5 0.0 0.0 1.0 Mg Mg1 1 0.5 0.5 0.5 1.0 Mg Mg2 1 0.25 0.0 0.5 1.0 Mg Mg3 1 0.75 0.0 0.5 1.0 Mg Mg4 1 0.25 0.5 0.0 1.0 Mg Mg5 1 0.75 0.5 0.0 1.0 Cr Cr6 1 0.0 0.0 0.0 1.0 Cd Cd7 1 0.0 0.5 0.5 1.0 O O8 1 0.25 0.0 0.0 1.0 O O9 1 0.75 0.0 0.0 1.0 O O10 1 0.27 0.5 0.5 1.0 O O11 1 0.73 0.5 0.5 1.0 O O12 1 0.0 0.0 0.5 1.0 O O13 1 0.5 0.0 0.5 1.0 O O14 1 0.0 0.5 0.0 1.0 O O15 1 0.5 0.5 0.0 1.0
Mg Mg 1 3.1 Mg 1 3.1 2 59 Mg 1 3.1 2 59 3 -107 Mg 1 3.1 2 59 3 73 Mg 1 3.1 2 59 4 -73 Cr 3 3.1 5 60 1 -108 Cd 5 3.1 3 60 7 71 O 7 2.1 1 0 3 0 O 1 2.2 4 46 6 55 O 2 2.0 3 46 5 55 O 2 2.0 4 46 6 -55 O 3 2.2 7 45 8 55 O 3 2.1 4 0 1 180 O 5 2.2 7 45 8 -55 O 5 2.1 6 0 1 -90
Mg Mg Mg Mg Mg Mg Cr Cd O O O O O O O O 8.6 4.43 4.43 90 90 90
Mg Mg Mg Mg Mg Mg Cr Cd O O O O O O O O 0 8 o o o 0 15 o - o 0 15 o o o 0 13 o o - 0 13 o o o 0 9 o o o 1 10 o o o 1 13 o o o 1 13 o + o 1 15 o o o 1 15 o o + 1 11 o o o 2 8 o o o 2 8 o o + 2 12 o o o 2 10 o - o 2 10 o o o 2 13 o o o 3 11 o - o 3 11 o o o 3 13 o o o 3 9 o o o 3 9 o o + 3 12 + o o 4 8 o o o 4 8 o + o 4 14 o o o 4 10 o o - 4 10 o o o 4 15 o o o 5 11 o o - 5 11 o o o 5 15 o o o 5 9 o o o 5 9 o + o 5 14 + o o 6 9 - o o 6 14 o - o 6 14 o o o 6 12 o o - 6 12 o o o 6 8 o o o 7 11 - o o 7 12 o o o 7 12 o + o 7 14 o o o 7 14 o o + 7 10 o o o
8.6 4.4 4.4 90 90 90 Mg 0.50 0.00 0.00 Mg 0.50 0.50 0.50 Mg 0.25 0.00 0.50 Mg 0.75 0.00 0.50 Mg 0.25 0.50 0.00 Mg 0.75 0.50 0.00 Cr 0.00 0.00 0.00 Cd 0.00 0.50 0.50 O 0.25 0.00 0.00 O 0.75 0.00 0.00 O 0.27 0.50 0.50 O 0.73 0.50 0.50 O 0.00 0.00 0.50 O 0.50 0.00 0.50 O 0.00 0.50 0.00 O 0.50 0.50 0.00
mb-mp-gap-000342
P4/mmm Cr (1a) [O][Cr]([O])([O])([O])([O])[O] Mg (1b) [O][Mg][O].[O].[O].[O].[O] Cd (1c) [O][Cd]([O])([O])([O])([O])[O] Mg (1d) [O][Mg][O].[O].[O].[O].[O] O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] O (2f) O1[Mg][Cr]2([Mg]1)[Cd][Cr][Cd]2 O (2g) [Mg][Cr]1([Mg])([Mg])O[Mg][Mg]1 O (2h) [Mg][Cd]([Mg])[Mg].[Mg]O[Mg] Mg (4i) [O][Mg][O].[O].[O].[O].[O]
KMg14O16Ti
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O
data_KMg14TiO16 _symmetry_space_group_name_H-M Pmmm _cell_length_a 4.4 _cell_length_b 8.61 _cell_length_c 8.66 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 47 _chemical_formula_structural KMg14TiO16 _chemical_formula_sum 'K1 Mg14 Ti1 O16' _cell_volume 327.9 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z' 4 'x, y, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z' 8 'x, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.0 0.5 0.0 1.0 Mg Mg1 4 0.0 0.25 0.26 1.0 Mg Mg2 2 0.5 0.0 0.25 1.0 Mg Mg3 2 0.5 0.25 0.5 1.0 Mg Mg4 2 0.5 0.26 0.0 1.0 Mg Mg5 2 0.5 0.5 0.25 1.0 Mg Mg6 1 0.0 0.0 0.5 1.0 Mg Mg7 1 0.0 0.5 0.5 1.0 Ti Ti8 1 0.0 0.0 0.0 1.0 O O9 4 0.5 0.25 0.25 1.0 O O10 2 0.0 0.0 0.25 1.0 O O11 2 0.0 0.22 0.0 1.0 O O12 2 0.0 0.24 0.5 1.0 O O13 2 0.0 0.5 0.27 1.0 O O14 1 0.5 0.0 0.0 1.0 O O15 1 0.5 0.0 0.5 1.0 O O16 1 0.5 0.5 0.0 1.0 O O17 1 0.5 0.5 0.5 1.0
data_KMg14TiO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66 _cell_length_b 8.61 _cell_length_c 4.4 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg14TiO16 _chemical_formula_sum 'K1 Mg14 Ti1 O16' _cell_volume 327.9 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.0 0.5 0.0 1.0 Mg Mg1 1 0.5 0.0 0.0 1.0 Mg Mg2 1 0.5 0.5 0.0 1.0 Mg Mg3 1 0.0 0.26 0.5 1.0 Mg Mg4 1 0.0 0.74 0.5 1.0 Mg Mg5 1 0.5 0.25 0.5 1.0 Mg Mg6 1 0.5 0.75 0.5 1.0 Mg Mg7 1 0.25 0.0 0.5 1.0 Mg Mg8 1 0.25 0.5 0.5 1.0 Mg Mg9 1 0.75 0.0 0.5 1.0 Mg Mg10 1 0.75 0.5 0.5 1.0 Mg Mg11 1 0.26 0.25 0.0 1.0 Mg Mg12 1 0.26 0.75 0.0 1.0 Mg Mg13 1 0.74 0.25 0.0 1.0 Mg Mg14 1 0.74 0.75 0.0 1.0 Ti Ti15 1 0.0 0.0 0.0 1.0 O O16 1 0.25 0.0 0.0 1.0 O O17 1 0.27 0.5 0.0 1.0 O O18 1 0.75 0.0 0.0 1.0 O O19 1 0.73 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.22 0.0 1.0 O O29 1 0.0 0.78 0.0 1.0 O O30 1 0.5 0.24 0.0 1.0 O O31 1 0.5 0.76 0.0 1.0
K Mg 1 6.1 Mg 2 4.3 1 45 Mg 1 3.0 3 90 2 46 Mg 1 3.0 4 88 3 -90 Mg 3 3.1 2 46 4 63 Mg 3 3.1 6 88 5 55 Mg 6 3.0 2 60 4 36 Mg 6 3.0 7 45 4 0 Mg 6 3.0 2 60 8 108 Mg 6 3.0 7 45 3 90 Mg 3 3.0 2 45 6 -90 Mg 3 3.0 7 60 9 71 Mg 3 3.0 2 45 6 90 Mg 3 3.0 7 60 11 -71 Ti 8 3.1 4 60 12 -71 O 2 2.2 16 0 12 0 O 3 1.9 12 45 13 0 O 2 2.2 14 46 10 -55 O 3 1.9 15 45 14 0 O 8 2.1 4 44 9 0 O 5 2.2 9 45 7 0 O 10 2.1 11 1 6 180 O 11 2.2 7 46 15 56 O 8 2.2 4 45 16 -55 O 5 2.1 4 0 9 -90 O 8 2.1 10 0 6 -90 O 6 2.1 7 0 9 0 O 16 1.9 4 45 12 -55 O 5 2.2 13 46 1 -63 O 2 2.1 14 44 12 0 O 15 2.1 13 2 7 -90
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O 8.66 8.61 4.4 90 90 90
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 29 o o o 0 17 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 17 o o o 2 30 o o o 2 27 o o - 2 27 o o o 2 31 o o o 2 19 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 25 o o o 8 21 o o o 8 17 o o o 8 17 o o + 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 19 o o o 10 19 o o + 10 27 o o o 10 22 o o o 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 16 o o o 11 30 o o o 11 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 29 o o o 12 17 o o o 12 31 o o o 13 30 o o o 13 19 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 18 o o o 14 19 o o o 14 31 o o o 14 23 o o - 14 23 o o o 14 29 + o o 14 18 o + o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o
8.7 8.6 4.4 90 90 90 K 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.50 0.50 0.00 Mg 0.00 0.26 0.50 Mg 0.00 0.74 0.50 Mg 0.50 0.25 0.50 Mg 0.50 0.75 0.50 Mg 0.25 0.00 0.50 Mg 0.25 0.50 0.50 Mg 0.75 0.00 0.50 Mg 0.75 0.50 0.50 Mg 0.26 0.25 0.00 Mg 0.26 0.75 0.00 Mg 0.74 0.25 0.00 Mg 0.74 0.75 0.00 Ti 0.00 0.00 0.00 O 0.25 0.00 0.00 O 0.27 0.50 0.00 O 0.75 0.00 0.00 O 0.73 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.22 0.00 O 0.00 0.78 0.00 O 0.50 0.24 0.00 O 0.50 0.76 0.00
mb-mp-gap-000346
Pmmm Ti (1a) [O][Ti]([O])([O])([O])([O])[O] O (1b) O1[Mg][Mg][Ti][Mg][Mg]1.[Ti] Mg (1c) [O][Mg][O].[O].[O].[O].[O] O (1d) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg] K (1e) [O][K].[O].[O].[O].[O].[O] O (1f) O1[Mg][Mg][Mg]1.[Mg].[K].[K] Mg (1g) [O][Mg][O].[O].[O].[O].[O] O (1h) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg] O (2m) [K][Mg]O[Ti]([Mg])([Mg])[Mg] O (2n) [Mg]O[Mg][Mg][Mg].[Mg].[Mg] Mg (2o) [O][Mg][O].[O].[O].[O].[O] Mg (2p) [O][Mg][O].[O].[O].[O].[O] O (2q) [Mg][Mg][Mg]O[Ti].[Mg].[Mg] O (2r) [Mg]O[Mg][Mg][Mg].[Mg].[K] Mg (2s) [O][Mg][O].[O].[O].[O].[O] Mg (2t) [O][Mg][O].[O].[O].[O].[O] Mg (4u) [O][Mg][O].[O].[O].[O].[O] O (4v) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg]
CrMg14O16Sn
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Sn O O O O O O O O O O O O O O O O
data_Mg14CrSnO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.74 _cell_length_b 8.74 _cell_length_c 4.32 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg14CrSnO16 _chemical_formula_sum 'Mg14 Cr1 Sn1 O16' _cell_volume 330.04 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.0 0.26 0.5 1.0 Mg Mg1 4 0.25 0.5 0.5 1.0 Mg Mg2 4 0.25 0.25 0.0 1.0 Mg Mg3 2 0.0 0.5 0.0 1.0 Cr Cr4 1 0.5 0.5 0.0 1.0 Sn Sn5 1 0.0 0.0 0.0 1.0 O O6 4 0.0 0.27 0.0 1.0 O O7 4 0.24 0.5 0.0 1.0 O O8 4 0.25 0.25 0.5 1.0 O O9 2 0.0 0.5 0.5 1.0 O O10 1 0.0 0.0 0.5 1.0 O O11 1 0.5 0.5 0.5 1.0
data_Mg14CrSnO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74 _cell_length_b 8.74 _cell_length_c 4.32 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CrSnO16 _chemical_formula_sum 'Mg14 Cr1 Sn1 O16' _cell_volume 330.04 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.5 0.0 1.0 Mg Mg1 1 0.5 0.0 0.0 1.0 Mg Mg2 1 0.0 0.26 0.5 1.0 Mg Mg3 1 0.0 0.74 0.5 1.0 Mg Mg4 1 0.5 0.25 0.5 1.0 Mg Mg5 1 0.5 0.75 0.5 1.0 Mg Mg6 1 0.26 0.0 0.5 1.0 Mg Mg7 1 0.25 0.5 0.5 1.0 Mg Mg8 1 0.74 0.0 0.5 1.0 Mg Mg9 1 0.75 0.5 0.5 1.0 Mg Mg10 1 0.25 0.25 0.0 1.0 Mg Mg11 1 0.25 0.75 0.0 1.0 Mg Mg12 1 0.75 0.25 0.0 1.0 Mg Mg13 1 0.75 0.75 0.0 1.0 Cr Cr14 1 0.5 0.5 0.0 1.0 Sn Sn15 1 0.0 0.0 0.0 1.0 O O16 1 0.27 0.0 0.0 1.0 O O17 1 0.24 0.5 0.0 1.0 O O18 1 0.73 0.0 0.0 1.0 O O19 1 0.76 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.27 0.0 1.0 O O29 1 0.0 0.73 0.0 1.0 O O30 1 0.5 0.24 0.0 1.0 O O31 1 0.5 0.76 0.0 1.0
Mg Mg 1 6.2 Mg 1 3.0 2 61 Mg 1 3.0 3 88 2 -126 Mg 2 3.1 3 54 1 91 Mg 4 4.4 5 46 1 -125 Mg 2 3.0 5 60 3 -37 Mg 3 3.0 4 46 1 90 Mg 2 3.0 5 60 7 -108 Mg 5 3.1 6 45 9 0 Mg 5 3.0 8 59 1 1 Mg 8 3.0 6 59 1 1 Mg 5 3.0 10 59 2 -1 Mg 6 3.0 10 59 12 -70 Cr 11 3.0 13 45 14 0 Sn 3 3.1 7 59 11 72 O 2 2.0 7 46 11 -55 O 1 2.1 11 44 12 0 O 2 2.0 9 46 13 55 O 13 2.1 14 2 10 -89 O 11 2.2 5 46 8 -54 O 12 2.2 8 46 6 -54 O 13 2.2 5 46 10 54 O 14 2.2 6 46 10 -54 O 16 2.2 3 46 7 55 O 3 2.1 4 0 1 -180 O 7 2.1 9 0 2 180 O 15 2.2 5 46 6 0 O 1 2.0 3 46 11 55 O 1 2.0 4 46 12 -55 O 2 2.1 11 44 13 0 O 14 2.1 12 2 6 -89
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Sn O O O O O O O O O O O O O O O O 8.74 8.74 4.32 90 90 90
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Sn O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 29 o o o 0 17 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 22 - o o 2 24 o o o 2 20 o o o 2 28 o o o 2 28 o o + 2 25 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 25 o o o 3 24 o + o 3 21 o o o 4 20 o o o 4 30 o o o 4 30 o o + 4 26 o o o 4 27 o o o 4 22 o o o 5 21 o o o 5 27 o o o 5 23 o o o 5 31 o o o 5 31 o o + 5 26 o + o 6 21 o - o 6 24 o o o 6 20 o o o 6 16 o o o 6 16 o o + 6 26 o o o 7 17 o o o 7 17 o o + 7 25 o o o 7 20 o o o 7 27 o o o 7 21 o o o 8 18 o o o 8 18 o o + 8 26 o o o 8 23 o - o 8 24 + o o 8 22 o o o 9 22 o o o 9 27 o o o 9 23 o o o 9 19 o o o 9 19 o o + 9 25 + o o 10 20 o o - 10 20 o o o 10 28 o o o 10 17 o o o 10 30 o o o 10 16 o o o 11 29 o o o 11 17 o o o 11 21 o o - 11 21 o o o 11 16 o + o 11 31 o o o 12 30 o o o 12 18 o o o 12 22 o o - 12 22 o o o 12 28 + o o 12 19 o o o 13 18 o + o 13 31 o o o 13 29 + o o 13 19 o o o 13 23 o o - 13 23 o o o 14 17 o o o 14 30 o o o 14 27 o o - 14 27 o o o 14 31 o o o 14 19 o o o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o
8.7 8.7 4.3 90 90 90 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.00 0.26 0.50 Mg 0.00 0.74 0.50 Mg 0.50 0.25 0.50 Mg 0.50 0.75 0.50 Mg 0.26 0.00 0.50 Mg 0.25 0.50 0.50 Mg 0.74 0.00 0.50 Mg 0.75 0.50 0.50 Mg 0.25 0.25 0.00 Mg 0.25 0.75 0.00 Mg 0.75 0.25 0.00 Mg 0.75 0.75 0.00 Cr 0.50 0.50 0.00 Sn 0.00 0.00 0.00 O 0.27 0.00 0.00 O 0.24 0.50 0.00 O 0.73 0.00 0.00 O 0.76 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.27 0.00 O 0.00 0.73 0.00 O 0.50 0.24 0.00 O 0.50 0.76 0.00
mb-mp-gap-000349
P4/mmm Sn (1a) [O][Sn]([O])([O])[O].[O].[O] O (1b) O1[Sn@]23[Mg][Sn@@]1([Mg]2)[Mg]3.[Mg] Cr (1c) [O][Cr]([O])([O])([O])([O])[O] O (1d) O1[Cr]234[Mg][Cr]1([Mg]2)([Mg]3)[Mg]4 O (2e) [Mg][Mg][Mg]O[Mg][Mg][Mg] Mg (2f) [O][Mg][O].[O].[O].[O].[O] Mg (4j) [O][Mg][O].[O].[O].[O].[O] O (4k) [Mg]O[Mg][Mg][Mg].[Mg][Mg] O (4l) [Mg]O[Mg].[Mg][Mg][Mg].[Sn] Mg (4m) [O][Mg][O].[O].[O].[O].[O] O (4n) [Mg]O[Mg][Cr]1([Mg])[Mg][Mg]1 Mg (4o) [O][Mg][O].[O].[O].[O].[O]
CoMg14NbO16
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Co O O O O O O O O O O O O O O O O
data_Mg14NbCoO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.62 _cell_length_b 8.62 _cell_length_c 4.27 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg14NbCoO16 _chemical_formula_sum 'Mg14 Nb1 Co1 O16' _cell_volume 317.14 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.0 0.24 0.5 1.0 Mg Mg1 4 0.24 0.5 0.5 1.0 Mg Mg2 4 0.24 0.24 0.0 1.0 Mg Mg3 2 0.0 0.5 0.0 1.0 Nb Nb4 1 0.5 0.5 0.0 1.0 Co Co5 1 0.0 0.0 0.0 1.0 O O6 4 0.0 0.26 0.0 1.0 O O7 4 0.25 0.5 0.0 1.0 O O8 4 0.25 0.25 0.5 1.0 O O9 2 0.0 0.5 0.5 1.0 O O10 1 0.0 0.0 0.5 1.0 O O11 1 0.5 0.5 0.5 1.0
data_Mg14NbCoO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62 _cell_length_b 8.62 _cell_length_c 4.27 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14NbCoO16 _chemical_formula_sum 'Mg14 Nb1 Co1 O16' _cell_volume 317.14 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.5 0.0 1.0 Mg Mg1 1 0.5 0.0 0.0 1.0 Mg Mg2 1 0.0 0.24 0.5 1.0 Mg Mg3 1 0.0 0.76 0.5 1.0 Mg Mg4 1 0.5 0.24 0.5 1.0 Mg Mg5 1 0.5 0.76 0.5 1.0 Mg Mg6 1 0.24 0.0 0.5 1.0 Mg Mg7 1 0.24 0.5 0.5 1.0 Mg Mg8 1 0.76 0.0 0.5 1.0 Mg Mg9 1 0.76 0.5 0.5 1.0 Mg Mg10 1 0.24 0.24 0.0 1.0 Mg Mg11 1 0.24 0.76 0.0 1.0 Mg Mg12 1 0.76 0.24 0.0 1.0 Mg Mg13 1 0.76 0.76 0.0 1.0 Nb Nb14 1 0.5 0.5 0.0 1.0 Co Co15 1 0.0 0.0 0.0 1.0 O O16 1 0.26 0.0 0.0 1.0 O O17 1 0.25 0.5 0.0 1.0 O O18 1 0.74 0.0 0.0 1.0 O O19 1 0.75 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.26 0.0 1.0 O O29 1 0.0 0.74 0.0 1.0 O O30 1 0.5 0.25 0.0 1.0 O O31 1 0.5 0.75 0.0 1.0
Mg Mg 1 6.1 Mg 1 3.1 2 59 Mg 1 3.1 3 92 2 -125 Mg 2 3.0 3 55 1 90 Mg 4 4.3 5 46 1 -126 Mg 3 3.0 5 44 2 46 Mg 1 3.0 3 60 4 53 Mg 5 3.0 2 62 7 112 Mg 5 3.2 6 45 9 0 Mg 3 3.0 7 60 1 2 Mg 4 3.0 1 60 8 73 Mg 9 3.0 2 60 5 -73 Mg 6 3.1 10 59 12 -73 Nb 6 3.1 10 59 5 -53 Co 11 3.0 3 61 7 71 O 2 2.0 11 43 7 55 O 1 2.1 8 46 15 0 O 2 2.0 13 43 9 -55 O 10 2.1 15 45 13 55 O 11 2.1 5 44 8 -52 O 12 2.1 6 44 8 52 O 13 2.1 10 44 5 -52 O 14 2.1 6 44 10 -52 O 3 2.1 7 45 16 55 O 8 2.1 1 46 4 56 O 5 2.1 2 46 9 -56 O 15 2.1 6 46 10 55 O 1 2.0 11 43 3 -55 O 1 2.0 12 43 4 55 O 2 2.1 5 46 15 0 O 6 2.1 15 45 14 55
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Co O O O O O O O O O O O O O O O O 8.62 8.62 4.27 90 90 90
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Co O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 17 o o o 0 29 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 22 - o o 2 24 o o o 2 28 o o o 2 28 o o + 2 20 o o o 2 25 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 21 o o o 3 25 o o o 3 24 o + o 4 20 o o o 4 26 o o o 4 30 o o o 4 30 o o + 4 27 o o o 4 22 o o o 5 21 o o o 5 31 o o o 5 31 o o + 5 27 o o o 5 23 o o o 5 26 o + o 6 24 o o o 6 21 o - o 6 16 o o o 6 16 o o + 6 26 o o o 6 20 o o o 7 25 o o o 7 20 o o o 7 17 o o o 7 17 o o + 7 27 o o o 7 21 o o o 8 23 o - o 8 18 o o o 8 18 o o + 8 26 o o o 8 22 o o o 8 24 + o o 9 22 o o o 9 19 o o o 9 19 o o + 9 27 o o o 9 23 o o o 9 25 + o o 10 28 o o o 10 16 o o o 10 20 o o - 10 20 o o o 10 30 o o o 10 17 o o o 11 29 o o o 11 21 o o - 11 21 o o o 11 31 o o o 11 17 o o o 11 16 o + o 12 18 o o o 12 22 o o - 12 22 o o o 12 30 o o o 12 19 o o o 12 28 + o o 13 23 o o - 13 23 o o o 13 31 o o o 13 19 o o o 13 18 o + o 13 29 + o o 14 17 o o o 14 30 o o o 14 27 o o - 14 27 o o o 14 31 o o o 14 19 o o o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 16 o o o 15 28 o o o
8.6 8.6 4.3 90 90 90 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.00 0.24 0.50 Mg 0.00 0.76 0.50 Mg 0.50 0.24 0.50 Mg 0.50 0.76 0.50 Mg 0.24 0.00 0.50 Mg 0.24 0.50 0.50 Mg 0.76 0.00 0.50 Mg 0.76 0.50 0.50 Mg 0.24 0.24 0.00 Mg 0.24 0.76 0.00 Mg 0.76 0.24 0.00 Mg 0.76 0.76 0.00 Nb 0.50 0.50 0.00 Co 0.00 0.00 0.00 O 0.26 0.00 0.00 O 0.25 0.50 0.00 O 0.74 0.00 0.00 O 0.75 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.26 0.00 O 0.00 0.74 0.00 O 0.50 0.25 0.00 O 0.50 0.75 0.00
mb-mp-gap-000354
P4/mmm Co (1a) [O][Co]([O])([O])([O])([O])[O] O (1b) O1[Mg][Mg][Mg]1.[Mg].[Co].[Co] Nb (1c) [O][Nb]([O])([O])([O])([O])[O] O (1d) O1[Nb]234[Mg][Nb]1([Mg]2)([Mg]3)[Mg]4 O (2e) [Mg][Mg][Mg]O[Mg][Mg].[Mg] Mg (2f) [O][Mg][O].[O].[O].[O].[O] Mg (4j) [O][Mg][O].[O].[O].[O].[O] O (4k) [Mg]O[Mg][Mg][Mg].[Mg].[Mg] O (4l) [Mg]O[Mg][Co][Mg][Mg].[Mg] Mg (4m) [O][Mg][O].[O].[O].[O].[O] O (4n) [Mg]1[Mg]O1.[Mg][Mg].[Mg][Nb] Mg (4o) [O][Mg][O].[O].[O].[O].[O]
CuMg14NbO16
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Cu O O O O O O O O O O O O O O O O
data_Mg14NbCuO16 _symmetry_space_group_name_H-M Pmmm _cell_length_a 4.24 _cell_length_b 8.65 _cell_length_c 8.68 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 47 _chemical_formula_structural Mg14NbCuO16 _chemical_formula_sum 'Mg14 Nb1 Cu1 O16' _cell_volume 318.52 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z' 4 'x, y, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z' 8 'x, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.0 0.25 0.24 1.0 Mg Mg1 2 0.5 0.0 0.23 1.0 Mg Mg2 2 0.5 0.25 0.0 1.0 Mg Mg3 2 0.5 0.26 0.5 1.0 Mg Mg4 2 0.5 0.5 0.25 1.0 Mg Mg5 1 0.0 0.5 0.0 1.0 Mg Mg6 1 0.0 0.5 0.5 1.0 Nb Nb7 1 0.0 0.0 0.5 1.0 Cu Cu8 1 0.0 0.0 0.0 1.0 O O9 4 0.5 0.25 0.25 1.0 O O10 2 0.0 0.0 0.26 1.0 O O11 2 0.0 0.26 0.5 1.0 O O12 2 0.0 0.27 0.0 1.0 O O13 2 0.0 0.5 0.25 1.0 O O14 1 0.5 0.0 0.0 1.0 O O15 1 0.5 0.0 0.5 1.0 O O16 1 0.5 0.5 0.0 1.0 O O17 1 0.5 0.5 0.5 1.0
data_Mg14NbCuO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65 _cell_length_b 8.68 _cell_length_c 4.24 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14NbCuO16 _chemical_formula_sum 'Mg14 Nb1 Cu1 O16' _cell_volume 318.52 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.5 0.0 0.0 1.0 Mg Mg1 1 0.5 0.5 0.0 1.0 Mg Mg2 1 0.0 0.23 0.5 1.0 Mg Mg3 1 0.0 0.77 0.5 1.0 Mg Mg4 1 0.5 0.25 0.5 1.0 Mg Mg5 1 0.5 0.75 0.5 1.0 Mg Mg6 1 0.25 0.0 0.5 1.0 Mg Mg7 1 0.26 0.5 0.5 1.0 Mg Mg8 1 0.75 0.0 0.5 1.0 Mg Mg9 1 0.74 0.5 0.5 1.0 Mg Mg10 1 0.25 0.24 0.0 1.0 Mg Mg11 1 0.25 0.76 0.0 1.0 Mg Mg12 1 0.75 0.24 0.0 1.0 Mg Mg13 1 0.75 0.76 0.0 1.0 Nb Nb14 1 0.0 0.5 0.0 1.0 Cu Cu15 1 0.0 0.0 0.0 1.0 O O16 1 0.27 0.0 0.0 1.0 O O17 1 0.26 0.5 0.0 1.0 O O18 1 0.73 0.0 0.0 1.0 O O19 1 0.74 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.26 0.0 1.0 O O29 1 0.0 0.74 0.0 1.0 O O30 1 0.5 0.25 0.0 1.0 O O31 1 0.5 0.75 0.0 1.0
Mg Mg 1 4.3 Mg 1 5.2 2 67 Mg 3 4.6 2 64 1 180 Mg 1 3.0 2 45 3 -64 Mg 2 3.1 4 54 5 -91 Mg 3 3.0 1 30 5 -90 Mg 2 3.0 5 60 6 -54 Mg 1 3.0 5 61 7 -111 Mg 2 3.0 5 60 6 54 Mg 7 3.0 1 60 5 71 Mg 6 3.0 4 45 8 90 Mg 9 3.0 1 60 5 -71 Mg 6 3.0 10 61 2 -72 Nb 8 3.1 12 61 11 -54 Cu 3 2.9 11 61 7 -72 O 1 2.0 11 44 7 54 O 2 2.1 8 45 15 0 O 1 2.0 13 44 9 -54 O 2 2.1 10 45 13 -56 O 11 2.1 3 45 8 51 O 12 2.1 4 45 8 -51 O 13 2.1 10 44 5 -57 O 14 2.1 10 44 6 57 O 3 2.0 16 46 7 -56 O 15 2.1 8 46 3 56 O 1 2.1 5 45 7 -55 O 8 2.1 10 0 2 0 O 15 2.1 3 43 11 55 O 15 2.1 4 43 12 -55 O 5 2.1 2 44 13 -54 O 6 2.1 2 44 14 54
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Cu O O O O O O O O O O O O O O O O 8.65 8.68 4.24 90 90 90
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Cu O O O O O O O O O O O O O O O O 0 16 o o o 0 31 o - o 0 26 o o - 0 26 o o o 0 30 o o o 0 18 o o o 1 17 o o o 1 30 o o o 1 27 o o - 1 27 o o o 1 31 o o o 1 19 o o o 2 22 - o o 2 24 o o o 2 28 o o o 2 28 o o + 2 20 o o o 2 25 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 21 o o o 3 25 o o o 3 24 o + o 4 20 o o o 4 26 o o o 4 30 o o o 4 30 o o + 4 27 o o o 4 22 o o o 5 21 o o o 5 31 o o o 5 31 o o + 5 27 o o o 5 23 o o o 5 26 o + o 6 21 o - o 6 24 o o o 6 20 o o o 6 16 o o o 6 16 o o + 6 26 o o o 7 20 o o o 7 17 o o o 7 17 o o + 7 21 o o o 7 25 o o o 7 27 o o o 8 18 o o o 8 18 o o + 8 26 o o o 8 23 o - o 8 24 + o o 8 22 o o o 9 27 o o o 9 22 o o o 9 19 o o o 9 19 o o + 9 25 + o o 9 23 o o o 10 20 o o - 10 20 o o o 10 28 o o o 10 16 o o o 10 30 o o o 10 17 o o o 11 21 o o - 11 21 o o o 11 29 o o o 11 31 o o o 11 17 o o o 11 16 o + o 12 18 o o o 12 30 o o o 12 19 o o o 12 22 o o - 12 22 o o o 12 28 + o o 13 31 o o o 13 19 o o o 13 18 o + o 13 23 o o - 13 23 o o o 13 29 + o o 14 19 - o o 14 28 o o o 14 25 o o - 14 25 o o o 14 17 o o o 14 29 o o o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 16 o o o 15 28 o o o
8.6 8.7 4.2 90 90 90 Mg 0.50 0.00 0.00 Mg 0.50 0.50 0.00 Mg 0.00 0.23 0.50 Mg 0.00 0.77 0.50 Mg 0.50 0.25 0.50 Mg 0.50 0.75 0.50 Mg 0.25 0.00 0.50 Mg 0.26 0.50 0.50 Mg 0.75 0.00 0.50 Mg 0.74 0.50 0.50 Mg 0.25 0.24 0.00 Mg 0.25 0.76 0.00 Mg 0.75 0.24 0.00 Mg 0.75 0.76 0.00 Nb 0.00 0.50 0.00 Cu 0.00 0.00 0.00 O 0.27 0.00 0.00 O 0.26 0.50 0.00 O 0.73 0.00 0.00 O 0.74 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.26 0.00 O 0.00 0.74 0.00 O 0.50 0.25 0.00 O 0.50 0.75 0.00
mb-mp-gap-000355
Pmmm Cu (1a) [O][Cu]([O])([O])([O])([O])[O] O (1b) [Cu][Mg][Cu]1[Mg]O[Mg]1.[Mg] Nb (1c) [O][Nb]([O])([O])([O])([O])[O] O (1d) O1[Nb]234[Mg][Nb]1([Mg]2)([Mg]3)[Mg]4 Mg (1e) [O][Mg][O].[O].[O].[O].[O] O (1f) [Mg][Mg][Mg]O[Mg][Mg].[Mg] Mg (1g) [O][Mg][O].[O].[O].[O].[O] O (1h) [Mg][Mg]O[Mg][Mg].[Mg].[Mg] O (2m) [Mg]O[Mg][Mg][Mg][Mg][Cu] O (2n) [Mg]1[Mg]O1.[Mg][Mg][Nb].[Mg] Mg (2o) [O][Mg][O].[O].[O].[O].[O] Mg (2p) [O][Mg][O].[O].[O].[O].[O] O (2q) [Nb]O[Mg][Cu]([Mg])([Mg])[Mg] O (2r) [Mg]O[Mg][Mg][Mg][Mg].[Mg] Mg (2s) [O][Mg][O].[O].[O].[O].[O] Mg (2t) [O][Mg][O].[O].[O].[O].[O] Mg (4u) [O][Mg][O].[O].[O].[O].[O] O (4v) [Mg]O[Mg][Mg][Mg].[Mg][Mg]
CaMg14O16Sn
Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn O O O O O O O O O O O O O O O O
data_CaMg14SnO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.75 _cell_length_b 8.75 _cell_length_c 4.41 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural CaMg14SnO16 _chemical_formula_sum 'Ca1 Mg14 Sn1 O16' _cell_volume 337.64 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.0 0.0 0.0 1.0 Mg Mg1 4 0.0 0.26 0.5 1.0 Mg Mg2 4 0.24 0.5 0.5 1.0 Mg Mg3 4 0.25 0.25 0.0 1.0 Mg Mg4 2 0.0 0.5 0.0 1.0 Sn Sn5 1 0.5 0.5 0.0 1.0 O O6 4 0.0 0.26 0.0 1.0 O O7 4 0.23 0.5 0.0 1.0 O O8 4 0.25 0.25 0.5 1.0 O O9 2 0.0 0.5 0.5 1.0 O O10 1 0.0 0.0 0.5 1.0 O O11 1 0.5 0.5 0.5 1.0
data_CaMg14SnO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75 _cell_length_b 8.75 _cell_length_c 4.41 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg14SnO16 _chemical_formula_sum 'Ca1 Mg14 Sn1 O16' _cell_volume 337.64 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.0 0.0 0.0 1.0 Mg Mg1 1 0.0 0.5 0.0 1.0 Mg Mg2 1 0.5 0.0 0.0 1.0 Mg Mg3 1 0.0 0.26 0.5 1.0 Mg Mg4 1 0.0 0.74 0.5 1.0 Mg Mg5 1 0.5 0.24 0.5 1.0 Mg Mg6 1 0.5 0.76 0.5 1.0 Mg Mg7 1 0.26 0.0 0.5 1.0 Mg Mg8 1 0.24 0.5 0.5 1.0 Mg Mg9 1 0.74 0.0 0.5 1.0 Mg Mg10 1 0.76 0.5 0.5 1.0 Mg Mg11 1 0.25 0.25 0.0 1.0 Mg Mg12 1 0.25 0.75 0.0 1.0 Mg Mg13 1 0.75 0.25 0.0 1.0 Mg Mg14 1 0.75 0.75 0.0 1.0 Sn Sn15 1 0.5 0.5 0.0 1.0 O O16 1 0.26 0.0 0.0 1.0 O O17 1 0.23 0.5 0.0 1.0 O O18 1 0.74 0.0 0.0 1.0 O O19 1 0.77 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.26 0.0 1.0 O O29 1 0.0 0.74 0.0 1.0 O O30 1 0.5 0.23 0.0 1.0 O O31 1 0.5 0.77 0.0 1.0
Ca Mg 1 4.4 Mg 1 4.4 2 90 Mg 2 3.1 1 46 3 -90 Mg 2 3.1 4 88 1 180 Mg 3 3.1 4 54 1 -178 Mg 5 4.4 6 47 2 -124 Mg 6 3.0 3 61 1 35 Mg 4 3.0 5 45 2 90 Mg 6 3.0 3 61 8 109 Mg 6 3.2 7 45 10 0 Mg 1 3.1 3 45 2 0 Mg 2 3.1 5 60 9 -72 Mg 3 3.1 10 60 6 72 Mg 7 3.1 11 59 13 -70 Sn 12 3.1 14 45 15 0 O 3 2.1 12 45 8 56 O 2 2.0 12 45 13 0 O 3 2.1 14 45 10 -56 O 14 2.2 15 4 11 -88 O 6 2.2 9 43 4 0 O 7 2.2 9 43 5 0 O 11 2.2 6 43 10 0 O 7 2.2 11 43 15 -56 O 1 2.2 4 45 8 55 O 9 2.1 5 45 4 0 O 6 2.1 10 45 8 0 O 16 2.2 6 46 7 0 O 2 2.1 12 45 4 -56 O 2 2.1 13 45 5 56 O 3 2.0 12 45 14 0 O 15 2.2 13 4 7 -88
Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn O O O O O O O O O O O O O O O O 8.75 8.75 4.41 90 90 90
Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn O O O O O O O O O O O O O O O O 0 18 - o o 0 29 o - o 0 24 o o - 0 24 o o o 0 28 o o o 0 16 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 29 o o o 1 17 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 24 o o o 3 20 o o o 3 28 o o o 3 28 o o + 3 25 o o o 4 23 - o o 4 29 o o o 4 29 o o + 4 25 o o o 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 27 o o o 5 22 o o o 6 21 o o o 6 27 o o o 6 23 o o o 6 31 o o o 6 31 o o + 6 26 o + o 7 21 o - o 7 24 o o o 7 20 o o o 7 16 o o o 7 16 o o + 7 26 o o o 8 17 o o o 8 17 o o + 8 25 o o o 8 20 o o o 8 27 o o o 8 21 o o o 9 18 o o o 9 18 o o + 9 26 o o o 9 23 o - o 9 24 + o o 9 22 o o o 10 22 o o o 10 27 o o o 10 23 o o o 10 19 o o o 10 19 o o + 10 25 + o o 11 28 o o o 11 17 o o o 11 30 o o o 11 16 o o o 11 20 o o - 11 20 o o o 12 29 o o o 12 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 31 o o o 13 30 o o o 13 18 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 19 o o o 14 23 o o - 14 23 o o o 14 18 o + o 14 31 o o o 14 29 + o o 14 19 o o o 15 17 o o o 15 30 o o o 15 27 o o - 15 27 o o o 15 31 o o o 15 19 o o o
8.7 8.7 4.4 90 90 90 Ca 0.00 0.00 0.00 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.00 0.26 0.50 Mg 0.00 0.74 0.50 Mg 0.50 0.24 0.50 Mg 0.50 0.76 0.50 Mg 0.26 0.00 0.50 Mg 0.24 0.50 0.50 Mg 0.74 0.00 0.50 Mg 0.76 0.50 0.50 Mg 0.25 0.25 0.00 Mg 0.25 0.75 0.00 Mg 0.75 0.25 0.00 Mg 0.75 0.75 0.00 Sn 0.50 0.50 0.00 O 0.26 0.00 0.00 O 0.23 0.50 0.00 O 0.74 0.00 0.00 O 0.77 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.26 0.00 O 0.00 0.74 0.00 O 0.50 0.23 0.00 O 0.50 0.77 0.00
mb-mp-gap-000360
P4/mmm Ca (1a) [O][Ca][O].[O].[O].[O].[O] O (1b) [Ca]1O[Ca][Mg]1.[Mg].[Mg].[Mg] Sn (1c) [O][Sn]([O])([O])[O].[O].[O] O (1d) O1[Sn@]23[Mg][Sn@@]1([Mg]2)[Mg]3.[Mg] O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] Mg (2f) [O][Mg][O].[O].[O].[O].[O] Mg (4j) [O][Mg][O].[O].[O].[O].[O] O (4k) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg] O (4l) [Mg][Mg]O[Mg][Ca][Mg][Mg] Mg (4m) [O][Mg][O].[O].[O].[O].[O] O (4n) [Mg][Mg]O[Mg][Sn][Mg][Mg] Mg (4o) [O][Mg][O].[O].[O].[O].[O]
CAlMg30O32
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Mg30AlCO32 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.54 _cell_length_b 8.54 _cell_length_c 8.46 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg30AlCO32 _chemical_formula_sum 'Mg30 Al1 C1 O32' _cell_volume 616.39 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.0 0.25 0.25 1.0 Mg Mg1 8 0.25 0.5 0.25 1.0 Mg Mg2 4 0.25 0.25 0.5 1.0 Mg Mg3 4 0.25 0.25 0.0 1.0 Mg Mg4 2 0.0 0.5 0.0 1.0 Mg Mg5 2 0.0 0.5 0.5 1.0 Mg Mg6 1 0.0 0.0 0.5 1.0 Mg Mg7 1 0.5 0.5 0.5 1.0 Al Al8 1 0.0 0.0 0.0 1.0 C C9 1 0.5 0.5 0.0 1.0 O O10 8 0.25 0.25 0.25 1.0 O O11 4 0.0 0.23 0.0 1.0 O O12 4 0.0 0.25 0.5 1.0 O O13 4 0.0 0.5 0.25 1.0 O O14 4 0.23 0.5 0.0 1.0 O O15 4 0.25 0.5 0.5 1.0 O O16 2 0.0 0.0 0.24 1.0 O O17 2 0.5 0.5 0.25 1.0
data_Mg30AlCO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46 _cell_length_b 8.54 _cell_length_c 8.54 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg30AlCO32 _chemical_formula_sum 'Mg30 Al1 C1 O32' _cell_volume 616.39 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.0 0.5 1.0 Mg Mg1 1 0.0 0.5 0.0 1.0 Mg Mg2 1 0.5 0.0 0.0 1.0 Mg Mg3 1 0.5 0.0 0.5 1.0 Mg Mg4 1 0.5 0.5 0.0 1.0 Mg Mg5 1 0.5 0.5 0.5 1.0 Mg Mg6 1 0.0 0.25 0.25 1.0 Mg Mg7 1 0.0 0.25 0.75 1.0 Mg Mg8 1 0.0 0.75 0.25 1.0 Mg Mg9 1 0.0 0.75 0.75 1.0 Mg Mg10 1 0.5 0.25 0.25 1.0 Mg Mg11 1 0.5 0.25 0.75 1.0 Mg Mg12 1 0.5 0.75 0.25 1.0 Mg Mg13 1 0.5 0.75 0.75 1.0 Mg Mg14 1 0.25 0.0 0.25 1.0 Mg Mg15 1 0.25 0.0 0.75 1.0 Mg Mg16 1 0.25 0.5 0.25 1.0 Mg Mg17 1 0.25 0.5 0.75 1.0 Mg Mg18 1 0.75 0.0 0.25 1.0 Mg Mg19 1 0.75 0.0 0.75 1.0 Mg Mg20 1 0.75 0.5 0.25 1.0 Mg Mg21 1 0.75 0.5 0.75 1.0 Mg Mg22 1 0.25 0.25 0.0 1.0 Mg Mg23 1 0.25 0.25 0.5 1.0 Mg Mg24 1 0.25 0.75 0.0 1.0 Mg Mg25 1 0.25 0.75 0.5 1.0 Mg Mg26 1 0.75 0.25 0.0 1.0 Mg Mg27 1 0.75 0.25 0.5 1.0 Mg Mg28 1 0.75 0.75 0.0 1.0 Mg Mg29 1 0.75 0.75 0.5 1.0 Al Al30 1 0.0 0.0 0.0 1.0 C C31 1 0.0 0.5 0.5 1.0 O O32 1 0.24 0.0 0.0 1.0 O O33 1 0.25 0.0 0.5 1.0 O O34 1 0.25 0.5 0.0 1.0 O O35 1 0.25 0.5 0.5 1.0 O O36 1 0.76 0.0 0.0 1.0 O O37 1 0.75 0.0 0.5 1.0 O O38 1 0.75 0.5 0.0 1.0 O O39 1 0.75 0.5 0.5 1.0 O O40 1 0.25 0.25 0.25 1.0 O O41 1 0.25 0.25 0.75 1.0 O O42 1 0.25 0.75 0.25 1.0 O O43 1 0.25 0.75 0.75 1.0 O O44 1 0.75 0.25 0.25 1.0 O O45 1 0.75 0.25 0.75 1.0 O O46 1 0.75 0.75 0.25 1.0 O O47 1 0.75 0.75 0.75 1.0 O O48 1 0.0 0.0 0.23 1.0 O O49 1 0.0 0.0 0.77 1.0 O O50 1 0.0 0.5 0.23 1.0 O O51 1 0.0 0.5 0.77 1.0 O O52 1 0.5 0.0 0.25 1.0 O O53 1 0.5 0.0 0.75 1.0 O O54 1 0.5 0.5 0.25 1.0 O O55 1 0.5 0.5 0.75 1.0 O O56 1 0.0 0.23 0.0 1.0 O O57 1 0.0 0.23 0.5 1.0 O O58 1 0.0 0.77 0.0 1.0 O O59 1 0.0 0.77 0.5 1.0 O O60 1 0.5 0.25 0.0 1.0 O O61 1 0.5 0.25 0.5 1.0 O O62 1 0.5 0.75 0.0 1.0 O O63 1 0.5 0.75 0.5 1.0
Mg Mg 1 6.0 Mg 1 6.0 2 60 Mg 1 4.2 3 45 2 -125 Mg 2 4.2 3 45 4 90 Mg 4 4.3 5 45 1 -90 Mg 2 3.0 1 1 6 -54 Mg 1 3.0 7 88 6 55 Mg 2 3.0 7 88 6 -55 Mg 9 4.2 8 45 6 -90 Mg 6 3.0 4 45 5 0 Mg 6 3.0 4 45 8 64 Mg 6 3.0 5 45 9 -64 Mg 6 3.0 10 55 13 90 Mg 1 3.0 4 45 11 45 Mg 1 3.0 4 45 12 -45 Mg 7 3.0 9 45 2 89 Mg 8 3.0 10 45 6 27 Mg 4 3.0 11 60 3 55 Mg 4 3.0 12 60 16 -109 Mg 6 3.0 11 60 13 -55 Mg 6 3.0 12 60 14 55 Mg 2 3.0 5 45 11 -45 Mg 7 3.0 8 45 17 46 Mg 2 3.0 5 45 13 45 Mg 9 3.0 10 45 18 -46 Mg 5 3.0 11 60 3 -55 Mg 21 3.0 22 45 6 -90 Mg 5 3.0 13 60 21 -71 Mg 21 3.0 22 45 6 90 Al 15 3.0 23 60 7 72 C 7 3.0 9 45 8 0 O 31 2.0 15 45 23 55 O 4 2.1 15 45 16 0 O 5 2.1 23 45 25 0 O 6 2.1 17 45 18 0 O 19 2.1 27 45 3 58 O 4 2.1 19 45 20 0 O 5 2.1 27 45 29 0 O 6 2.1 21 45 22 0 O 7 2.1 11 1 24 -135 O 8 2.1 12 1 18 -135 O 9 2.1 13 1 17 -135 O 10 2.1 14 1 18 135 O 11 2.1 21 45 28 -55 O 12 2.1 22 45 28 55 O 13 2.1 21 45 30 55 O 14 2.1 22 45 30 -55 O 31 2.0 15 45 7 -55 O 16 2.1 8 46 1 -61 O 2 2.0 17 44 7 54 O 18 2.1 8 45 10 8 O 3 2.1 15 45 19 0 O 16 2.1 20 1 12 -90 O 11 2.1 13 0 5 0 O 12 2.1 14 0 6 180 O 31 2.0 23 45 7 55 O 1 2.0 24 44 7 -54 O 25 2.1 9 46 2 61 O 26 2.1 9 45 10 -8 O 3 2.1 23 45 27 0 O 11 2.1 12 0 4 0 O 25 2.1 29 1 13 90 O 14 2.1 13 0 6 180
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.46 8.54 8.54 90 90 90
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 37 - o o 0 59 o - o 0 48 o o o 0 57 o o o 0 49 o o o 0 33 o o o 1 38 - o o 1 56 o o o 1 51 o o - 1 58 o o o 1 50 o o o 1 34 o o o 2 32 o o o 2 62 o - o 2 53 o o - 2 60 o o o 2 52 o o o 2 36 o o o 3 33 o o o 3 63 o - o 3 52 o o o 3 61 o o o 3 53 o o o 3 37 o o o 4 34 o o o 4 60 o o o 4 55 o o - 4 62 o o o 4 54 o o o 4 38 o o o 5 35 o o o 5 61 o o o 5 54 o o o 5 63 o o o 5 55 o o o 5 39 o o o 6 44 - o o 6 56 o o o 6 48 o o o 6 40 o o o 6 57 o o o 6 50 o o o 7 45 - o o 7 57 o o o 7 56 o o + 7 49 o o o 7 41 o o o 7 51 o o o 8 46 - o o 8 50 o o o 8 48 o + o 8 58 o o o 8 42 o o o 8 59 o o o 9 47 - o o 9 51 o o o 9 59 o o o 9 49 o + o 9 58 o o + 9 43 o o o 10 40 o o o 10 60 o o o 10 52 o o o 10 44 o o o 10 61 o o o 10 54 o o o 11 41 o o o 11 61 o o o 11 60 o o + 11 53 o o o 11 45 o o o 11 55 o o o 12 42 o o o 12 54 o o o 12 52 o + o 12 62 o o o 12 46 o o o 12 63 o o o 13 43 o o o 13 55 o o o 13 63 o o o 13 53 o + o 13 62 o o + 13 47 o o o 14 42 o - o 14 48 o o o 14 40 o o o 14 32 o o o 14 52 o o o 14 33 o o o 15 43 o - o 15 32 o o + 15 49 o o o 15 41 o o o 15 33 o o o 15 53 o o o 16 50 o o o 16 40 o o o 16 54 o o o 16 42 o o o 16 34 o o o 16 35 o o o 17 51 o o o 17 41 o o o 17 35 o o o 17 34 o o + 17 55 o o o 17 43 o o o 18 52 o o o 18 37 o o o 18 46 o - o 18 48 + o o 18 44 o o o 18 36 o o o 19 37 o o o 19 53 o o o 19 47 o - o 19 49 + o o 19 36 o o + 19 45 o o o 20 44 o o o 20 54 o o o 20 46 o o o 20 38 o o o 20 39 o o o 20 50 + o o 21 45 o o o 21 39 o o o 21 38 o o + 21 55 o o o 21 47 o o o 21 51 + o o 22 41 o o - 22 56 o o o 22 40 o o o 22 32 o o o 22 60 o o o 22 34 o o o 23 57 o o o 23 40 o o o 23 61 o o o 23 41 o o o 23 33 o o o 23 35 o o o 24 43 o o - 24 32 o + o 24 58 o o o 24 42 o o o 24 34 o o o 24 62 o o o 25 59 o o o 25 35 o o o 25 42 o o o 25 33 o + o 25 63 o o o 25 43 o o o 26 60 o o o 26 38 o o o 26 45 o o - 26 56 + o o 26 44 o o o 26 36 o o o 27 44 o o o 27 61 o o o 27 45 o o o 27 37 o o o 27 39 o o o 27 57 + o o 28 38 o o o 28 62 o o o 28 47 o o - 28 58 + o o 28 36 o + o 28 46 o o o 29 39 o o o 29 46 o o o 29 37 o + o 29 63 o o o 29 47 o o o 29 59 + o o 30 36 - o o 30 58 o - o 30 49 o o - 30 56 o o o 30 48 o o o 30 32 o o o 31 39 - o o 31 57 o o o 31 50 o o o 31 59 o o o 31 51 o o o 31 35 o o o
8.5 8.5 8.5 90 90 90 Mg 0.00 0.00 0.50 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.50 0.00 0.50 Mg 0.50 0.50 0.00 Mg 0.50 0.50 0.50 Mg 0.00 0.25 0.25 Mg 0.00 0.25 0.75 Mg 0.00 0.75 0.25 Mg 0.00 0.75 0.75 Mg 0.50 0.25 0.25 Mg 0.50 0.25 0.75 Mg 0.50 0.75 0.25 Mg 0.50 0.75 0.75 Mg 0.25 0.00 0.25 Mg 0.25 0.00 0.75 Mg 0.25 0.50 0.25 Mg 0.25 0.50 0.75 Mg 0.75 0.00 0.25 Mg 0.75 0.00 0.75 Mg 0.75 0.50 0.25 Mg 0.75 0.50 0.75 Mg 0.25 0.25 0.00 Mg 0.25 0.25 0.50 Mg 0.25 0.75 0.00 Mg 0.25 0.75 0.50 Mg 0.75 0.25 0.00 Mg 0.75 0.25 0.50 Mg 0.75 0.75 0.00 Mg 0.75 0.75 0.50 Al 0.00 0.00 0.00 C 0.00 0.50 0.50 O 0.24 0.00 0.00 O 0.25 0.00 0.50 O 0.25 0.50 0.00 O 0.25 0.50 0.50 O 0.76 0.00 0.00 O 0.75 0.00 0.50 O 0.75 0.50 0.00 O 0.75 0.50 0.50 O 0.25 0.25 0.25 O 0.25 0.25 0.75 O 0.25 0.75 0.25 O 0.25 0.75 0.75 O 0.75 0.25 0.25 O 0.75 0.25 0.75 O 0.75 0.75 0.25 O 0.75 0.75 0.75 O 0.00 0.00 0.23 O 0.00 0.00 0.77 O 0.00 0.50 0.23 O 0.00 0.50 0.77 O 0.50 0.00 0.25 O 0.50 0.00 0.75 O 0.50 0.50 0.25 O 0.50 0.50 0.75 O 0.00 0.23 0.00 O 0.00 0.23 0.50 O 0.00 0.77 0.00 O 0.00 0.77 0.50 O 0.50 0.25 0.00 O 0.50 0.25 0.50 O 0.50 0.75 0.00 O 0.50 0.75 0.50
mb-mp-gap-000363
P4/mmm Al (1a) [O][Al]([O])([O])([O])([O])[O] Mg (1b) [O][Mg][O].[O].[O].[O].[O] C (1c) [C].[O].[O].[O].[O].[O].[O] Mg (1d) [O][Mg][O].[O].[O].[O].[O] Mg (2e) [O][Mg][O].[O].[O].[O].[O] Mg (2f) [O][Mg][O].[O].[O].[O].[O] O (2g) [Mg]O[Al]([Mg][Mg])([Mg])[Mg] O (2h) [Mg]O[Mg][Mg][Mg][Mg].[C] O (4i) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg] Mg (4j) [O][Mg][O].[O].[O].[O].[O] Mg (4k) [O][Mg][O].[O].[O].[O].[O] O (4l) [Mg][Mg][Mg][Mg]O[Al].[Mg] O (4m) [Mg]O[Mg][Mg][Mg][Mg].[Mg] O (4n) [Mg]O[Mg][Mg][Mg][Mg].[C] O (4o) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg] O (8r) [Mg][Mg][Mg]O[Mg][Mg][Mg] Mg (8s) [O][Mg][O].[O].[O].[O].[O] Mg (8t) [O][Mg][O].[O].[O].[O].[O]
Bi4Mg12
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi
data_Mg3Bi _symmetry_space_group_name_H-M Fm-3m _cell_length_a 7.44 _cell_length_b 7.44 _cell_length_c 7.44 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 225 _chemical_formula_structural Mg3Bi _chemical_formula_sum 'Mg12 Bi4' _cell_volume 412.59 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' 49 'x+1/2, y+1/2, z' 50 '-x+1/2, -y+1/2, -z' 51 '-y+1/2, x+1/2, z' 52 'y+1/2, -x+1/2, -z' 53 '-x+1/2, -y+1/2, z' 54 'x+1/2, y+1/2, -z' 55 'y+1/2, -x+1/2, z' 56 '-y+1/2, x+1/2, -z' 57 'x+1/2, -y+1/2, -z' 58 '-x+1/2, y+1/2, z' 59 '-y+1/2, -x+1/2, -z' 60 'y+1/2, x+1/2, z' 61 '-x+1/2, y+1/2, -z' 62 'x+1/2, -y+1/2, z' 63 'y+1/2, x+1/2, -z' 64 '-y+1/2, -x+1/2, z' 65 'z+1/2, x+1/2, y' 66 '-z+1/2, -x+1/2, -y' 67 'z+1/2, -y+1/2, x' 68 '-z+1/2, y+1/2, -x' 69 'z+1/2, -x+1/2, -y' 70 '-z+1/2, x+1/2, y' 71 'z+1/2, y+1/2, -x' 72 '-z+1/2, -y+1/2, x' 73 '-z+1/2, x+1/2, -y' 74 'z+1/2, -x+1/2, y' 75 '-z+1/2, -y+1/2, -x' 76 'z+1/2, y+1/2, x' 77 '-z+1/2, -x+1/2, y' 78 'z+1/2, x+1/2, -y' 79 '-z+1/2, y+1/2, x' 80 'z+1/2, -y+1/2, -x' 81 'y+1/2, z+1/2, x' 82 '-y+1/2, -z+1/2, -x' 83 'x+1/2, z+1/2, -y' 84 '-x+1/2, -z+1/2, y' 85 '-y+1/2, z+1/2, -x' 86 'y+1/2, -z+1/2, x' 87 '-x+1/2, z+1/2, y' 88 'x+1/2, -z+1/2, -y' 89 '-y+1/2, -z+1/2, x' 90 'y+1/2, z+1/2, -x' 91 '-x+1/2, -z+1/2, -y' 92 'x+1/2, z+1/2, y' 93 'y+1/2, -z+1/2, -x' 94 '-y+1/2, z+1/2, x' 95 'x+1/2, -z+1/2, y' 96 '-x+1/2, z+1/2, -y' 97 'x+1/2, y, z+1/2' 98 '-x+1/2, -y, -z+1/2' 99 '-y+1/2, x, z+1/2' 100 'y+1/2, -x, -z+1/2' 101 '-x+1/2, -y, z+1/2' 102 'x+1/2, y, -z+1/2' 103 'y+1/2, -x, z+1/2' 104 '-y+1/2, x, -z+1/2' 105 'x+1/2, -y, -z+1/2' 106 '-x+1/2, y, z+1/2' 107 '-y+1/2, -x, -z+1/2' 108 'y+1/2, x, z+1/2' 109 '-x+1/2, y, -z+1/2' 110 'x+1/2, -y, z+1/2' 111 'y+1/2, x, -z+1/2' 112 '-y+1/2, -x, z+1/2' 113 'z+1/2, x, y+1/2' 114 '-z+1/2, -x, -y+1/2' 115 'z+1/2, -y, x+1/2' 116 '-z+1/2, y, -x+1/2' 117 'z+1/2, -x, -y+1/2' 118 '-z+1/2, x, y+1/2' 119 'z+1/2, y, -x+1/2' 120 '-z+1/2, -y, x+1/2' 121 '-z+1/2, x, -y+1/2' 122 'z+1/2, -x, y+1/2' 123 '-z+1/2, -y, -x+1/2' 124 'z+1/2, y, x+1/2' 125 '-z+1/2, -x, y+1/2' 126 'z+1/2, x, -y+1/2' 127 '-z+1/2, y, x+1/2' 128 'z+1/2, -y, -x+1/2' 129 'y+1/2, z, x+1/2' 130 '-y+1/2, -z, -x+1/2' 131 'x+1/2, z, -y+1/2' 132 '-x+1/2, -z, y+1/2' 133 '-y+1/2, z, -x+1/2' 134 'y+1/2, -z, x+1/2' 135 '-x+1/2, z, y+1/2' 136 'x+1/2, -z, -y+1/2' 137 '-y+1/2, -z, x+1/2' 138 'y+1/2, z, -x+1/2' 139 '-x+1/2, -z, -y+1/2' 140 'x+1/2, z, y+1/2' 141 'y+1/2, -z, -x+1/2' 142 '-y+1/2, z, x+1/2' 143 'x+1/2, -z, y+1/2' 144 '-x+1/2, z, -y+1/2' 145 'x, y+1/2, z+1/2' 146 '-x, -y+1/2, -z+1/2' 147 '-y, x+1/2, z+1/2' 148 'y, -x+1/2, -z+1/2' 149 '-x, -y+1/2, z+1/2' 150 'x, y+1/2, -z+1/2' 151 'y, -x+1/2, z+1/2' 152 '-y, x+1/2, -z+1/2' 153 'x, -y+1/2, -z+1/2' 154 '-x, y+1/2, z+1/2' 155 '-y, -x+1/2, -z+1/2' 156 'y, x+1/2, z+1/2' 157 '-x, y+1/2, -z+1/2' 158 'x, -y+1/2, z+1/2' 159 'y, x+1/2, -z+1/2' 160 '-y, -x+1/2, z+1/2' 161 'z, x+1/2, y+1/2' 162 '-z, -x+1/2, -y+1/2' 163 'z, -y+1/2, x+1/2' 164 '-z, y+1/2, -x+1/2' 165 'z, -x+1/2, -y+1/2' 166 '-z, x+1/2, y+1/2' 167 'z, y+1/2, -x+1/2' 168 '-z, -y+1/2, x+1/2' 169 '-z, x+1/2, -y+1/2' 170 'z, -x+1/2, y+1/2' 171 '-z, -y+1/2, -x+1/2' 172 'z, y+1/2, x+1/2' 173 '-z, -x+1/2, y+1/2' 174 'z, x+1/2, -y+1/2' 175 '-z, y+1/2, x+1/2' 176 'z, -y+1/2, -x+1/2' 177 'y, z+1/2, x+1/2' 178 '-y, -z+1/2, -x+1/2' 179 'x, z+1/2, -y+1/2' 180 '-x, -z+1/2, y+1/2' 181 '-y, z+1/2, -x+1/2' 182 'y, -z+1/2, x+1/2' 183 '-x, z+1/2, y+1/2' 184 'x, -z+1/2, -y+1/2' 185 '-y, -z+1/2, x+1/2' 186 'y, z+1/2, -x+1/2' 187 '-x, -z+1/2, -y+1/2' 188 'x, z+1/2, y+1/2' 189 'y, -z+1/2, -x+1/2' 190 '-y, z+1/2, x+1/2' 191 'x, -z+1/2, y+1/2' 192 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.25 0.25 0.25 1.0 Mg Mg1 4 0.0 0.0 0.0 1.0 Bi Bi2 4 0.0 0.0 0.5 1.0
data_Mg3Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44 _cell_length_b 7.44 _cell_length_c 7.44 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Bi _chemical_formula_sum 'Mg12 Bi4' _cell_volume 412.59 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.0 0.0 1.0 Mg Mg1 1 0.25 0.25 0.25 1.0 Mg Mg2 1 0.25 0.25 0.75 1.0 Mg Mg3 1 0.0 0.5 0.5 1.0 Mg Mg4 1 0.25 0.75 0.75 1.0 Mg Mg5 1 0.25 0.75 0.25 1.0 Mg Mg6 1 0.5 0.0 0.5 1.0 Mg Mg7 1 0.75 0.25 0.75 1.0 Mg Mg8 1 0.75 0.25 0.25 1.0 Mg Mg9 1 0.5 0.5 0.0 1.0 Mg Mg10 1 0.75 0.75 0.25 1.0 Mg Mg11 1 0.75 0.75 0.75 1.0 Bi Bi12 1 0.5 0.0 0.0 1.0 Bi Bi13 1 0.5 0.5 0.5 1.0 Bi Bi14 1 0.0 0.0 0.5 1.0 Bi Bi15 1 0.0 0.5 0.0 1.0
Mg Mg 1 3.2 Mg 2 3.7 1 125 Mg 2 3.2 3 55 1 90 Mg 4 3.2 3 71 2 -120 Mg 4 3.2 2 71 5 60 Mg 2 3.2 3 55 1 -90 Mg 7 3.2 3 71 2 120 Mg 7 3.2 2 71 8 -60 Mg 2 3.2 6 55 9 -45 Mg 10 3.2 9 71 6 60 Mg 8 3.7 11 45 5 -55 Bi 9 3.2 2 55 1 0 Bi 2 3.2 3 55 5 45 Bi 2 3.2 3 55 1 0 Bi 2 3.2 6 55 1 0
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi 7.44 7.44 7.44 90 90 90
Bi Mg Mg Mg 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 + o o 0 3 o + o 0 3 o o + 0 3 o o o 0 1 + + o 0 1 + o + 0 1 o + + 0 1 + o o 0 1 o + o 0 1 o o + 1 3 o o o 1 3 o o - 1 3 o - o 1 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 2 - - - 2 3 + + o 2 3 + o + 2 3 o + + 2 3 + o o 2 3 o + o 2 3 o o +
7.4 7.4 7.4 90 90 90 Mg 0.00 0.00 0.00 Mg 0.25 0.25 0.25 Mg 0.25 0.25 0.75 Mg 0.00 0.50 0.50 Mg 0.25 0.75 0.75 Mg 0.25 0.75 0.25 Mg 0.50 0.00 0.50 Mg 0.75 0.25 0.75 Mg 0.75 0.25 0.25 Mg 0.50 0.50 0.00 Mg 0.75 0.75 0.25 Mg 0.75 0.75 0.75 Bi 0.50 0.00 0.00 Bi 0.50 0.50 0.50 Bi 0.00 0.00 0.50 Bi 0.00 0.50 0.00
mb-mp-gap-000364
Fm-3m Mg (4a) [Mg][Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg][Bi][Mg][Bi][Mg] Bi (4b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Bi]1[Mg][Mg][Mg]1 Mg (8c) [Mg][Mg][Mg][Mg][Mg][Bi][Mg][Bi][Mg][Bi].[Mg][Mg][Mg][Mg][Bi]
Bi4Mg8
Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi
data_Mg2Bi _symmetry_space_group_name_H-M C2/m _cell_length_a 12.99 _cell_length_b 3.36 _cell_length_c 7.54 _cell_angle_alpha 90.0 _cell_angle_beta 106.9 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 12 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg8 Bi4' _cell_volume 314.94 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z' 8 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.03 0.0 0.82 1.0 Mg Mg1 4 0.19 0.5 0.13 1.0 Bi Bi2 4 0.13 0.5 0.53 1.0
data_Mg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.99 _cell_length_b 3.36 _cell_length_c 7.54 _cell_angle_alpha 90.0 _cell_angle_beta 106.9 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg8 Bi4' _cell_volume 314.94 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.19 0.5 0.13 1.0 Mg Mg1 1 0.47 0.5 0.18 1.0 Mg Mg2 1 0.03 0.0 0.82 1.0 Mg Mg3 1 0.31 0.0 0.87 1.0 Mg Mg4 1 0.69 0.0 0.13 1.0 Mg Mg5 1 0.97 0.0 0.18 1.0 Mg Mg6 1 0.53 0.5 0.82 1.0 Mg Mg7 1 0.81 0.5 0.87 1.0 Bi Bi8 1 0.37 0.0 0.47 1.0 Bi Bi9 1 0.13 0.5 0.53 1.0 Bi Bi10 1 0.87 0.5 0.47 1.0 Bi Bi11 1 0.63 0.0 0.53 1.0
Mg Mg 1 3.5 Mg 1 6.4 2 119 Mg 3 3.5 1 61 2 0 Mg 2 3.4 1 148 4 95 Mg 5 3.5 2 148 1 180 Mg 4 3.4 2 45 1 -145 Mg 7 3.5 5 61 2 -145 Bi 7 3.3 4 59 2 -13 Bi 1 3.3 3 16 4 -76 Bi 8 3.3 6 16 5 -76 Bi 2 3.3 5 59 9 34
Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi 12.99 3.36 7.54 90 106 90
Bi Bi Mg Mg Mg Mg 0 2 + o o 0 2 o o o 0 1 + o o 0 1 o o o 0 1 o - o 0 5 o o o 0 3 + o o 0 3 o o o 0 0 + o o 0 4 o - o 0 4 - - o 1 3 + + o 1 3 o + o 1 4 o o o 1 4 - o o 1 1 + o o 1 5 o o o 1 5 - o o 1 2 o o o 2 4 o o + 2 4 - o + 2 3 + + o 2 3 o + o 2 3 o o o 2 5 o o + 2 5 - o + 2 2 + o o 3 5 o o + 3 5 - o + 3 3 + o o 3 4 - - + 4 5 + + o 4 5 o + o 4 5 o o o 4 4 + o o 5 5 + o o
13.0 3.4 7.5 90 106 90 Mg 0.19 0.50 0.13 Mg 0.47 0.50 0.18 Mg 0.03 0.00 0.82 Mg 0.31 0.00 0.87 Mg 0.69 0.00 0.13 Mg 0.97 0.00 0.18 Mg 0.53 0.50 0.82 Mg 0.81 0.50 0.87 Bi 0.37 0.00 0.47 Bi 0.13 0.50 0.53 Bi 0.87 0.50 0.47 Bi 0.63 0.00 0.53
mb-mp-gap-000365
C2/m Bi (4i) [Bi][Mg][Bi]([Mg][Bi])[Mg].[Mg][Bi][Bi][Mg].[Mg][Bi][Mg] Mg (4i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Bi][Mg][Mg][Mg]1.[Bi][Bi].[Mg] Mg (4i) [Mg][Mg][Mg][Bi]([Bi][Bi][Bi]1[Mg][Mg][Mg][Mg][Mg]1)[Mg]
CMg30NaO32
Na Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_NaMg30CO32 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.53 _cell_length_b 8.53 _cell_length_c 8.46 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural NaMg30CO32 _chemical_formula_sum 'Na1 Mg30 C1 O32' _cell_volume 614.93 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.0 0.0 0.0 1.0 Mg Mg1 8 0.0 0.25 0.25 1.0 Mg Mg2 8 0.25 0.5 0.25 1.0 Mg Mg3 4 0.25 0.25 0.5 1.0 Mg Mg4 4 0.25 0.25 0.0 1.0 Mg Mg5 2 0.0 0.5 0.0 1.0 Mg Mg6 2 0.0 0.5 0.5 1.0 Mg Mg7 1 0.5 0.5 0.0 1.0 Mg Mg8 1 0.5 0.5 0.5 1.0 C C9 1 0.0 0.0 0.5 1.0 O O10 8 0.25 0.25 0.25 1.0 O O11 4 0.0 0.25 0.5 1.0 O O12 4 0.0 0.26 0.0 1.0 O O13 4 0.0 0.5 0.25 1.0 O O14 4 0.25 0.5 0.5 1.0 O O15 4 0.25 0.5 0.0 1.0 O O16 2 0.0 0.0 0.29 1.0 O O17 2 0.5 0.5 0.25 1.0
data_NaMg30CO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53 _cell_length_b 8.53 _cell_length_c 8.46 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMg30CO32 _chemical_formula_sum 'Na1 Mg30 C1 O32' _cell_volume 614.93 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.0 0.0 0.0 1.0 Mg Mg1 1 0.0 0.5 0.0 1.0 Mg Mg2 1 0.0 0.5 0.5 1.0 Mg Mg3 1 0.5 0.0 0.0 1.0 Mg Mg4 1 0.5 0.0 0.5 1.0 Mg Mg5 1 0.5 0.5 0.0 1.0 Mg Mg6 1 0.5 0.5 0.5 1.0 Mg Mg7 1 0.0 0.25 0.25 1.0 Mg Mg8 1 0.0 0.25 0.75 1.0 Mg Mg9 1 0.0 0.75 0.25 1.0 Mg Mg10 1 0.0 0.75 0.75 1.0 Mg Mg11 1 0.5 0.25 0.25 1.0 Mg Mg12 1 0.5 0.25 0.75 1.0 Mg Mg13 1 0.5 0.75 0.25 1.0 Mg Mg14 1 0.5 0.75 0.75 1.0 Mg Mg15 1 0.25 0.0 0.25 1.0 Mg Mg16 1 0.25 0.0 0.75 1.0 Mg Mg17 1 0.25 0.5 0.25 1.0 Mg Mg18 1 0.25 0.5 0.75 1.0 Mg Mg19 1 0.75 0.0 0.25 1.0 Mg Mg20 1 0.75 0.0 0.75 1.0 Mg Mg21 1 0.75 0.5 0.25 1.0 Mg Mg22 1 0.75 0.5 0.75 1.0 Mg Mg23 1 0.25 0.25 0.0 1.0 Mg Mg24 1 0.25 0.25 0.5 1.0 Mg Mg25 1 0.25 0.75 0.0 1.0 Mg Mg26 1 0.25 0.75 0.5 1.0 Mg Mg27 1 0.75 0.25 0.0 1.0 Mg Mg28 1 0.75 0.25 0.5 1.0 Mg Mg29 1 0.75 0.75 0.0 1.0 Mg Mg30 1 0.75 0.75 0.5 1.0 C C31 1 0.0 0.0 0.5 1.0 O O32 1 0.26 0.0 0.0 1.0 O O33 1 0.25 0.0 0.5 1.0 O O34 1 0.25 0.5 0.0 1.0 O O35 1 0.25 0.5 0.5 1.0 O O36 1 0.74 0.0 0.0 1.0 O O37 1 0.75 0.0 0.5 1.0 O O38 1 0.75 0.5 0.0 1.0 O O39 1 0.75 0.5 0.5 1.0 O O40 1 0.25 0.25 0.25 1.0 O O41 1 0.25 0.25 0.75 1.0 O O42 1 0.25 0.75 0.25 1.0 O O43 1 0.25 0.75 0.75 1.0 O O44 1 0.75 0.25 0.25 1.0 O O45 1 0.75 0.25 0.75 1.0 O O46 1 0.75 0.75 0.25 1.0 O O47 1 0.75 0.75 0.75 1.0 O O48 1 0.0 0.0 0.29 1.0 O O49 1 0.0 0.0 0.71 1.0 O O50 1 0.0 0.5 0.25 1.0 O O51 1 0.0 0.5 0.75 1.0 O O52 1 0.5 0.0 0.25 1.0 O O53 1 0.5 0.0 0.75 1.0 O O54 1 0.5 0.5 0.25 1.0 O O55 1 0.5 0.5 0.75 1.0 O O56 1 0.0 0.26 0.0 1.0 O O57 1 0.0 0.25 0.5 1.0 O O58 1 0.0 0.74 0.0 1.0 O O59 1 0.0 0.75 0.5 1.0 O O60 1 0.5 0.25 0.0 1.0 O O61 1 0.5 0.25 0.5 1.0 O O62 1 0.5 0.75 0.0 1.0 O O63 1 0.5 0.75 0.5 1.0
Na Mg 1 4.3 Mg 2 4.2 1 90 Mg 1 4.3 2 90 3 -90 Mg 4 4.2 1 90 3 45 Mg 2 4.3 4 45 3 90 Mg 6 4.2 3 45 5 -55 Mg 3 3.0 2 45 1 0 Mg 3 3.0 8 90 7 -90 Mg 3 3.0 2 45 8 -180 Mg 3 3.0 10 90 9 -90 Mg 4 3.0 6 45 5 0 Mg 5 3.0 7 45 12 180 Mg 6 3.0 7 45 10 64 Mg 7 3.0 14 90 11 -55 Mg 5 3.0 4 45 12 90 Mg 5 3.0 13 60 9 -35 Mg 2 3.0 6 45 3 0 Mg 3 3.0 7 45 9 45 Mg 5 3.0 4 45 12 -90 Mg 5 3.0 13 60 20 70 Mg 6 3.0 7 45 12 -90 Mg 7 3.0 13 60 15 55 Mg 8 3.0 16 60 1 -71 Mg 8 3.0 9 45 16 -44 Mg 10 3.0 18 60 14 54 Mg 11 3.0 10 45 3 91 Mg 20 3.0 22 45 12 90 Mg 21 3.0 20 45 5 -91 Mg 22 3.0 14 60 6 71 Mg 14 3.0 15 45 23 -45 C 25 3.0 8 60 9 55 O 4 2.0 16 45 24 -54 O 32 2.1 16 45 17 0 O 18 2.1 6 45 24 -55 O 3 2.1 18 45 19 0 O 4 2.0 20 45 28 54 O 20 2.1 21 1 29 89 O 22 2.1 6 45 28 55 O 23 2.1 22 0 7 180 O 25 2.1 24 0 8 -134 O 25 2.1 9 45 17 -54 O 27 2.1 26 0 10 134 O 27 2.1 11 45 19 -55 O 29 2.1 28 0 20 -134 O 29 2.1 21 45 13 55 O 31 2.1 30 0 14 45 O 31 2.1 15 45 23 -55 O 32 1.8 8 45 16 -55 O 32 1.8 9 45 17 55 O 3 2.1 10 45 8 0 O 3 2.1 11 45 9 0 O 5 2.1 20 45 16 0 O 5 2.1 21 45 17 0 O 7 2.1 6 0 12 0 O 7 2.1 13 45 15 0 O 2 2.0 8 45 24 54 O 32 2.1 8 45 9 0 O 2 2.0 10 45 26 -54 O 10 2.1 11 1 27 -89 O 12 2.1 6 45 24 55 O 5 2.1 12 45 13 0 O 14 2.1 6 45 30 55 O 15 2.1 14 0 7 180
Na Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.53 8.53 8.46 90 90 90
Na Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 36 - o o 0 58 o - o 0 49 o o - 0 56 o o o 0 48 o o o 0 32 o o o 1 38 - o o 1 56 o o o 1 51 o o - 1 58 o o o 1 50 o o o 1 34 o o o 2 39 - o o 2 57 o o o 2 50 o o o 2 59 o o o 2 51 o o o 2 35 o o o 3 32 o o o 3 62 o - o 3 53 o o - 3 52 o o o 3 36 o o o 3 60 o o o 4 33 o o o 4 63 o - o 4 52 o o o 4 61 o o o 4 53 o o o 4 37 o o o 5 34 o o o 5 60 o o o 5 55 o o - 5 54 o o o 5 38 o o o 5 62 o o o 6 35 o o o 6 61 o o o 6 54 o o o 6 63 o o o 6 55 o o o 6 39 o o o 7 44 - o o 7 57 o o o 7 48 o o o 7 40 o o o 7 56 o o o 7 50 o o o 8 45 - o o 8 57 o o o 8 49 o o o 8 41 o o o 8 51 o o o 8 56 o o + 9 46 - o o 9 58 o o o 9 50 o o o 9 48 o + o 9 59 o o o 9 42 o o o 10 47 - o o 10 51 o o o 10 58 o o + 10 49 o + o 10 59 o o o 10 43 o o o 11 40 o o o 11 61 o o o 11 52 o o o 11 44 o o o 11 60 o o o 11 54 o o o 12 41 o o o 12 61 o o o 12 53 o o o 12 45 o o o 12 55 o o o 12 60 o o + 13 42 o o o 13 62 o o o 13 54 o o o 13 52 o + o 13 63 o o o 13 46 o o o 14 43 o o o 14 55 o o o 14 62 o o + 14 53 o + o 14 63 o o o 14 47 o o o 15 42 o - o 15 48 o o o 15 40 o o o 15 33 o o o 15 32 o o o 15 52 o o o 16 43 o - o 16 49 o o o 16 41 o o o 16 33 o o o 16 53 o o o 16 32 o o + 17 40 o o o 17 50 o o o 17 42 o o o 17 35 o o o 17 34 o o o 17 54 o o o 18 41 o o o 18 51 o o o 18 43 o o o 18 35 o o o 18 55 o o o 18 34 o o + 19 36 o o o 19 52 o o o 19 46 o - o 19 48 + o o 19 44 o o o 19 37 o o o 20 53 o o o 20 36 o o + 20 47 o - o 20 49 + o o 20 45 o o o 20 37 o o o 21 38 o o o 21 54 o o o 21 44 o o o 21 50 + o o 21 46 o o o 21 39 o o o 22 55 o o o 22 38 o o + 22 45 o o o 22 51 + o o 22 47 o o o 22 39 o o o 23 56 o o o 23 32 o o o 23 41 o o - 23 40 o o o 23 34 o o o 23 60 o o o 24 57 o o o 24 33 o o o 24 40 o o o 24 61 o o o 24 41 o o o 24 35 o o o 25 58 o o o 25 43 o o - 25 42 o o o 25 34 o o o 25 62 o o o 25 32 o + o 26 33 o + o 26 59 o o o 26 42 o o o 26 63 o o o 26 43 o o o 26 35 o o o 27 36 o o o 27 45 o o - 27 44 o o o 27 38 o o o 27 60 o o o 27 56 + o o 28 44 o o o 28 61 o o o 28 45 o o o 28 39 o o o 28 57 + o o 28 37 o o o 29 47 o o - 29 46 o o o 29 38 o o o 29 62 o o o 29 36 o + o 29 58 + o o 30 46 o o o 30 63 o o o 30 47 o o o 30 39 o o o 30 59 + o o 30 37 o + o 31 37 - o o 31 59 o - o 31 48 o o o 31 57 o o o 31 49 o o o 31 33 o o o
8.5 8.5 8.5 90 90 90 Na 0.00 0.00 0.00 Mg 0.00 0.50 0.00 Mg 0.00 0.50 0.50 Mg 0.50 0.00 0.00 Mg 0.50 0.00 0.50 Mg 0.50 0.50 0.00 Mg 0.50 0.50 0.50 Mg 0.00 0.25 0.25 Mg 0.00 0.25 0.75 Mg 0.00 0.75 0.25 Mg 0.00 0.75 0.75 Mg 0.50 0.25 0.25 Mg 0.50 0.25 0.75 Mg 0.50 0.75 0.25 Mg 0.50 0.75 0.75 Mg 0.25 0.00 0.25 Mg 0.25 0.00 0.75 Mg 0.25 0.50 0.25 Mg 0.25 0.50 0.75 Mg 0.75 0.00 0.25 Mg 0.75 0.00 0.75 Mg 0.75 0.50 0.25 Mg 0.75 0.50 0.75 Mg 0.25 0.25 0.00 Mg 0.25 0.25 0.50 Mg 0.25 0.75 0.00 Mg 0.25 0.75 0.50 Mg 0.75 0.25 0.00 Mg 0.75 0.25 0.50 Mg 0.75 0.75 0.00 Mg 0.75 0.75 0.50 C 0.00 0.00 0.50 O 0.26 0.00 0.00 O 0.25 0.00 0.50 O 0.25 0.50 0.00 O 0.25 0.50 0.50 O 0.74 0.00 0.00 O 0.75 0.00 0.50 O 0.75 0.50 0.00 O 0.75 0.50 0.50 O 0.25 0.25 0.25 O 0.25 0.25 0.75 O 0.25 0.75 0.25 O 0.25 0.75 0.75 O 0.75 0.25 0.25 O 0.75 0.25 0.75 O 0.75 0.75 0.25 O 0.75 0.75 0.75 O 0.00 0.00 0.29 O 0.00 0.00 0.71 O 0.00 0.50 0.25 O 0.00 0.50 0.75 O 0.50 0.00 0.25 O 0.50 0.00 0.75 O 0.50 0.50 0.25 O 0.50 0.50 0.75 O 0.00 0.26 0.00 O 0.00 0.25 0.50 O 0.00 0.74 0.00 O 0.00 0.75 0.50 O 0.50 0.25 0.00 O 0.50 0.25 0.50 O 0.50 0.75 0.00 O 0.50 0.75 0.50
mb-mp-gap-000370
P4/mmm Na (1a) [O][Na].[O].[O].[O].[O].[O] C (1b) O=C=O.[O].[O].[O].[O] Mg (1c) [O][Mg][O].[O].[O].[O].[O] Mg (1d) [O][Mg][O].[O].[O].[O].[O] Mg (2e) [O][Mg][O].[O].[O].[O].[O] Mg (2f) [O][Mg][O].[O].[O].[O].[O] O (2g) [C]O[Mg][Na].[Mg][Mg].[Mg] O (2h) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg] O (4i) [Mg][Mg]O[Mg].[Mg][Mg][Mg] Mg (4j) [O][Mg][O].[O].[O].[O].[O] Mg (4k) [O][Mg][O].[O].[O].[O].[O] O (4l) [Mg]O[Mg][Mg][Mg][Mg].[Na] O (4m) O1[Mg][Mg][Mg]1.[C].[Mg].[Mg] O (4n) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg] O (4o) [Mg]O[Mg][Mg][Mg][Mg].[Mg] O (8r) O1[Mg][Mg][Mg]1.[Mg][Mg][Mg] Mg (8s) [O][Mg][O].[O].[O].[O].[O] Mg (8t) [O][Mg][O].[O].[O].[O].[O]
Cu8Mg4O32Ta8
Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_MgTa2(CuO4)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 6.65 _cell_length_b 8.61 _cell_length_c 12.28 _cell_angle_alpha 90.0 _cell_angle_beta 92.04 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural MgTa2(CuO4)2 _chemical_formula_sum 'Mg4 Ta8 Cu8 O32' _cell_volume 703.02 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.11 0.16 0.05 1.0 Ta Ta1 4 0.1 0.04 0.34 1.0 Ta Ta2 4 0.39 0.59 0.36 1.0 Cu Cu3 4 0.23 0.68 0.62 1.0 Cu Cu4 4 0.37 0.06 0.62 1.0 O O5 4 0.04 0.24 0.4 1.0 O O6 4 0.09 0.11 0.61 1.0 O O7 4 0.12 0.04 0.19 1.0 O O8 4 0.19 0.58 0.47 1.0 O O9 4 0.3 0.63 0.22 1.0 O O10 4 0.35 0.52 0.9 1.0 O O11 4 0.41 0.22 0.09 1.0 O O12 4 0.5 0.1 0.86 1.0
data_MgTa2(CuO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65 _cell_length_b 8.61 _cell_length_c 12.28 _cell_angle_alpha 90.0 _cell_angle_beta 92.04 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa2(CuO4)2 _chemical_formula_sum 'Mg4 Ta8 Cu8 O32' _cell_volume 703.02 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.11 0.16 0.05 1.0 Mg Mg1 1 0.89 0.84 0.95 1.0 Mg Mg2 1 0.89 0.66 0.45 1.0 Mg Mg3 1 0.11 0.34 0.55 1.0 Ta Ta4 1 0.1 0.46 0.84 1.0 Ta Ta5 1 0.1 0.04 0.34 1.0 Ta Ta6 1 0.61 0.09 0.14 1.0 Ta Ta7 1 0.9 0.96 0.66 1.0 Ta Ta8 1 0.39 0.91 0.86 1.0 Ta Ta9 1 0.39 0.59 0.36 1.0 Ta Ta10 1 0.61 0.41 0.64 1.0 Ta Ta11 1 0.9 0.54 0.16 1.0 Cu Cu12 1 0.77 0.18 0.88 1.0 Cu Cu13 1 0.37 0.06 0.62 1.0 Cu Cu14 1 0.63 0.94 0.38 1.0 Cu Cu15 1 0.23 0.82 0.12 1.0 Cu Cu16 1 0.77 0.32 0.38 1.0 Cu Cu17 1 0.37 0.44 0.12 1.0 Cu Cu18 1 0.23 0.68 0.62 1.0 Cu Cu19 1 0.63 0.56 0.88 1.0 O O20 1 0.04 0.24 0.4 1.0 O O21 1 0.65 0.02 0.6 1.0 O O22 1 0.19 0.58 0.47 1.0 O O23 1 0.81 0.08 0.03 1.0 O O24 1 0.04 0.26 0.9 1.0 O O25 1 0.96 0.76 0.6 1.0 O O26 1 0.09 0.11 0.61 1.0 O O27 1 0.5 0.9 0.14 1.0 O O28 1 0.5 0.6 0.64 1.0 O O29 1 0.3 0.87 0.72 1.0 O O30 1 0.7 0.37 0.78 1.0 O O31 1 0.5 0.1 0.86 1.0 O O32 1 0.91 0.89 0.39 1.0 O O33 1 0.88 0.54 0.31 1.0 O O34 1 0.41 0.28 0.59 1.0 O O35 1 0.41 0.22 0.09 1.0 O O36 1 0.12 0.04 0.19 1.0 O O37 1 0.5 0.4 0.36 1.0 O O38 1 0.12 0.46 0.69 1.0 O O39 1 0.81 0.42 0.53 1.0 O O40 1 0.65 0.48 0.1 1.0 O O41 1 0.7 0.13 0.28 1.0 O O42 1 0.96 0.74 0.1 1.0 O O43 1 0.09 0.39 0.11 1.0 O O44 1 0.19 0.92 0.97 1.0 O O45 1 0.59 0.78 0.91 1.0 O O46 1 0.35 0.98 0.4 1.0 O O47 1 0.35 0.52 0.9 1.0 O O48 1 0.91 0.61 0.89 1.0 O O49 1 0.59 0.72 0.41 1.0 O O50 1 0.3 0.63 0.22 1.0 O O51 1 0.88 0.96 0.81 1.0
Mg Mg 1 13.4 Mg 2 6.3 1 27 Mg 3 6.0 1 50 2 0 Ta 4 3.7 2 47 3 -177 Ta 4 3.6 1 31 5 132 Ta 1 3.5 6 74 3 52 Ta 3 3.6 2 31 5 122 Ta 2 3.5 8 74 5 -40 Ta 3 3.5 4 34 6 70 Ta 4 3.5 3 34 10 180 Ta 3 3.7 10 74 7 41 Cu 11 3.7 5 77 2 76 Cu 4 3.1 11 62 6 53 Cu 3 3.1 10 62 8 -53 Cu 10 3.7 15 71 12 -81 Cu 3 3.2 10 61 11 68 Cu 1 3.1 10 28 16 50 Cu 4 3.2 11 61 10 -68 Cu 2 3.1 11 28 13 -50 O 6 1.9 4 26 10 -61 O 14 1.9 11 74 13 -69 O 10 1.9 19 31 4 39 O 7 1.9 12 77 18 128 O 5 1.9 4 97 14 -46 O 8 1.9 3 26 11 61 O 14 2.0 4 43 21 -80 O 16 1.9 15 43 10 -129 O 11 1.8 19 23 23 124 O 9 1.9 19 22 29 118 O 11 1.9 13 22 20 17 O 13 1.9 31 93 14 -37 O 15 2.0 3 43 26 80 O 12 1.8 3 16 17 -9 O 11 1.9 14 27 4 -20 O 7 1.9 18 27 1 20 O 6 1.8 1 16 36 -97 O 10 1.8 17 23 34 148 O 5 1.8 4 16 19 9 O 11 1.9 17 31 3 -39 O 12 1.8 18 15 36 65 O 7 1.9 17 22 38 -118 O 12 1.9 41 109 34 -121 O 18 2.0 1 43 36 -169 O 9 1.9 30 118 5 -63 O 9 1.9 20 27 2 -20 O 15 1.9 10 74 28 89 O 5 1.8 20 15 46 -65 O 20 2.0 2 43 46 169 O 10 1.9 15 27 3 20 O 10 1.9 16 22 18 -17 O 8 1.8 2 16 46 97
Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 6.65 8.61 12.28 90 92 90
Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 23 - o o 0 24 o o - 0 43 o o o 0 44 o - - 0 36 o o o 0 35 o o o 1 45 o o o 1 51 o o o 1 23 o + + 1 48 o o o 1 42 o o + 1 44 + o o 2 33 o o o 2 39 o o o 2 49 o o o 2 22 + o o 2 32 o o o 2 25 o o o 3 20 o o o 3 26 o o o 3 39 - o o 3 34 o o o 3 22 o o o 3 38 o o o 4 24 o o o 4 48 - o o 4 38 o o o 4 47 o o o 5 32 - - o 5 20 o o o 5 46 o - o 5 36 o o o 6 27 o - o 6 35 o o o 6 23 o o o 6 41 o o o 7 51 o o o 7 21 o + o 7 25 o o o 7 26 + + o 8 29 o o o 8 44 o o o 8 45 o o o 8 31 o + o 9 22 o o o 9 50 o o o 9 37 o o o 9 49 o o o 10 34 o o o 10 28 o o o 10 30 o o o 10 39 o o o 11 40 o o o 11 33 o o o 11 43 + o o 11 42 o o o 12 31 o o o 12 30 o o o 12 51 o - o 12 23 o o + 12 24 + o o 13 29 o - o 13 26 o o o 13 21 o o o 13 34 o o o 14 49 o o o 14 46 o o o 14 32 o o o 14 41 o + o 15 42 - o o 15 44 o o - 15 36 o + o 15 50 o o o 15 27 o o o 16 41 o o o 16 37 o o o 16 20 + o o 16 33 o o o 16 39 o o o 17 43 o o o 17 50 o o o 17 35 o o o 17 40 o o o 18 22 o o o 18 38 o o o 18 25 - o o 18 28 o o o 18 29 o o o 19 47 o o o 19 45 o o o 19 30 o o o 19 48 o o o
6.7 8.6 12.3 90 92 90 Mg 0.11 0.16 0.05 Mg 0.89 0.84 0.95 Mg 0.89 0.66 0.45 Mg 0.11 0.34 0.55 Ta 0.10 0.46 0.84 Ta 0.10 0.04 0.34 Ta 0.61 0.09 0.14 Ta 0.90 0.96 0.66 Ta 0.39 0.91 0.86 Ta 0.39 0.59 0.36 Ta 0.61 0.41 0.64 Ta 0.90 0.54 0.16 Cu 0.77 0.18 0.88 Cu 0.37 0.06 0.62 Cu 0.63 0.94 0.38 Cu 0.23 0.82 0.12 Cu 0.77 0.32 0.38 Cu 0.37 0.44 0.12 Cu 0.23 0.68 0.62 Cu 0.63 0.56 0.88 O 0.04 0.24 0.40 O 0.65 0.02 0.60 O 0.19 0.58 0.47 O 0.81 0.08 0.03 O 0.04 0.26 0.90 O 0.96 0.76 0.60 O 0.09 0.11 0.61 O 0.50 0.90 0.14 O 0.50 0.60 0.64 O 0.30 0.87 0.72 O 0.70 0.37 0.78 O 0.50 0.10 0.86 O 0.91 0.89 0.39 O 0.88 0.54 0.31 O 0.41 0.28 0.59 O 0.41 0.22 0.09 O 0.12 0.04 0.19 O 0.50 0.40 0.36 O 0.12 0.46 0.69 O 0.81 0.42 0.53 O 0.65 0.48 0.10 O 0.70 0.13 0.28 O 0.96 0.74 0.10 O 0.09 0.39 0.11 O 0.19 0.92 0.97 O 0.59 0.78 0.91 O 0.35 0.98 0.40 O 0.35 0.52 0.90 O 0.91 0.61 0.89 O 0.59 0.72 0.41 O 0.30 0.63 0.22 O 0.88 0.96 0.81
mb-mp-gap-000380
P2_1/c O (4e) [Cu]O[Ta] O (4e) [Cu]O[Ta] O (4e) [Cu]O[Ta].[Cu] O (4e) [Cu]O[Ta].[Mg] O (4e) [Cu]O[Ta].[Mg] O (4e) [Cu]O[Ta].[Mg] O (4e) [Cu]O[Ta].[Mg].[Mg] O (4e) [Mg]O[Ta].[Cu] Cu (4e) [O][Cu]([O])([O])([O])[O] Cu (4e) [O][Cu]([O])([O])[O] Mg (4e) [O][Mg][O].[O].[O].[O].[O] Ta (4e) [O][Ta]([O])([O])[O] Ta (4e) [O][Ta]([O])([O])[O]
Ca4Cu8O32Ti8
Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_CaTi2(CuO4)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 6.41 _cell_length_b 8.82 _cell_length_c 12.5 _cell_angle_alpha 90.0 _cell_angle_beta 95.84 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural CaTi2(CuO4)2 _chemical_formula_sum 'Ca4 Ti8 Cu8 O32' _cell_volume 702.94 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 4 0.15 0.17 0.98 1.0 Ti Ti1 4 0.09 0.04 0.67 1.0 Ti Ti2 4 0.4 0.59 0.65 1.0 Cu Cu3 4 0.24 0.68 0.34 1.0 Cu Cu4 4 0.39 0.06 0.37 1.0 O O5 4 0.02 0.24 0.64 1.0 O O6 4 0.11 0.09 0.39 1.0 O O7 4 0.15 0.01 0.82 1.0 O O8 4 0.19 0.58 0.55 1.0 O O9 4 0.31 0.62 0.8 1.0 O O10 4 0.33 0.5 0.11 1.0 O O11 4 0.44 0.24 0.9 1.0 O O12 4 0.49 0.11 0.14 1.0
data_CaTi2(CuO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41 _cell_length_b 8.82 _cell_length_c 12.5 _cell_angle_alpha 90.0 _cell_angle_beta 84.16 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2(CuO4)2 _chemical_formula_sum 'Ca4 Ti8 Cu8 O32' _cell_volume 702.94 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.15 0.17 0.02 1.0 Ca Ca1 1 0.85 0.83 0.98 1.0 Ca Ca2 1 0.85 0.67 0.48 1.0 Ca Ca3 1 0.15 0.33 0.52 1.0 Ti Ti4 1 0.09 0.46 0.83 1.0 Ti Ti5 1 0.09 0.04 0.33 1.0 Ti Ti6 1 0.6 0.09 0.15 1.0 Ti Ti7 1 0.91 0.96 0.67 1.0 Ti Ti8 1 0.4 0.91 0.85 1.0 Ti Ti9 1 0.4 0.59 0.35 1.0 Ti Ti10 1 0.6 0.41 0.65 1.0 Ti Ti11 1 0.91 0.54 0.17 1.0 Cu Cu12 1 0.76 0.18 0.84 1.0 Cu Cu13 1 0.39 0.06 0.63 1.0 Cu Cu14 1 0.61 0.94 0.37 1.0 Cu Cu15 1 0.24 0.82 0.16 1.0 Cu Cu16 1 0.76 0.32 0.34 1.0 Cu Cu17 1 0.39 0.44 0.13 1.0 Cu Cu18 1 0.24 0.68 0.66 1.0 Cu Cu19 1 0.61 0.56 0.87 1.0 O O20 1 0.02 0.24 0.36 1.0 O O21 1 0.67 0.0 0.61 1.0 O O22 1 0.19 0.58 0.45 1.0 O O23 1 0.81 0.08 0.05 1.0 O O24 1 0.02 0.26 0.86 1.0 O O25 1 0.98 0.76 0.64 1.0 O O26 1 0.11 0.09 0.61 1.0 O O27 1 0.51 0.89 0.14 1.0 O O28 1 0.51 0.61 0.64 1.0 O O29 1 0.31 0.88 0.7 1.0 O O30 1 0.69 0.38 0.8 1.0 O O31 1 0.49 0.11 0.86 1.0 O O32 1 0.89 0.91 0.39 1.0 O O33 1 0.85 0.51 0.32 1.0 O O34 1 0.44 0.26 0.6 1.0 O O35 1 0.44 0.24 0.1 1.0 O O36 1 0.15 0.01 0.18 1.0 O O37 1 0.49 0.39 0.36 1.0 O O38 1 0.15 0.49 0.68 1.0 O O39 1 0.81 0.42 0.55 1.0 O O40 1 0.67 0.5 0.11 1.0 O O41 1 0.69 0.12 0.3 1.0 O O42 1 0.98 0.74 0.14 1.0 O O43 1 0.11 0.41 0.11 1.0 O O44 1 0.19 0.92 0.95 1.0 O O45 1 0.56 0.76 0.9 1.0 O O46 1 0.33 1.0 0.39 1.0 O O47 1 0.33 0.5 0.89 1.0 O O48 1 0.89 0.59 0.89 1.0 O O49 1 0.56 0.74 0.4 1.0 O O50 1 0.31 0.62 0.2 1.0 O O51 1 0.85 0.99 0.82 1.0
Ca Ca 1 14.5 Ca 2 6.4 1 21 Ca 3 5.3 1 46 2 0 Ti 4 4.0 2 40 3 -172 Ti 4 3.6 1 34 5 103 Ti 1 3.5 6 60 4 82 Ti 3 3.6 2 34 5 130 Ti 2 3.5 8 60 5 -40 Ti 4 3.4 3 40 7 -65 Ti 3 3.4 4 40 5 44 Ti 10 3.8 3 67 7 -46 Cu 11 3.4 5 88 2 76 Cu 4 3.3 11 60 13 -24 Cu 3 3.3 10 60 8 -46 Cu 10 3.4 15 71 12 -91 Cu 12 3.0 10 57 7 -49 Cu 10 3.0 1 21 7 85 Cu 5 3.0 11 57 9 49 Cu 11 3.0 2 21 9 -85 O 6 1.8 4 36 10 -60 O 14 1.9 13 59 11 103 O 10 1.8 4 41 19 -47 O 7 1.8 17 104 18 102 O 5 1.8 14 57 4 126 O 8 1.8 3 36 11 60 O 14 1.9 4 46 21 -68 O 16 1.8 15 48 10 -120 O 19 1.8 11 26 3 -30 O 19 1.9 9 30 29 -110 O 20 1.9 13 25 11 -12 O 13 1.8 31 96 14 -46 O 15 1.9 3 46 26 68 O 17 1.9 12 35 3 -2 O 11 1.8 14 21 4 -17 O 7 1.8 18 21 1 17 O 6 1.9 1 24 36 -102 O 17 1.8 10 26 34 -177 O 19 1.9 5 35 4 2 O 11 1.8 3 41 29 179 O 12 1.8 18 14 36 81 O 17 1.9 7 30 38 110 O 12 1.8 41 108 34 -119 O 18 1.9 1 46 36 -155 O 9 1.8 30 111 19 -81 O 9 1.8 20 21 2 -17 O 15 1.9 28 80 16 -36 O 5 1.8 20 14 31 119 O 20 1.9 2 46 46 155 O 10 1.8 15 21 3 17 O 18 1.9 16 25 10 12 O 8 1.9 2 24 46 102
Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 6.41 8.82 12.5 90 84 90
Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 36 o o o 0 23 - o o 0 24 o o - 0 43 o o o 0 44 o - - 0 35 o o o 1 45 o o o 1 23 o + + 1 48 o o o 1 42 o o + 1 44 + o o 1 51 o o o 2 39 o o o 2 49 o o o 2 22 + o o 2 33 o o o 2 32 o o o 2 25 o o o 3 20 o o o 3 26 o o o 3 38 o o o 3 39 - o o 3 34 o o o 3 22 o o o 4 24 o o o 4 48 - o o 4 38 o o o 4 47 o o o 5 32 - - o 5 20 o o o 5 36 o o o 5 46 o - o 6 27 o - o 6 35 o o o 6 23 o o o 6 41 o o o 7 21 o + o 7 51 o o o 7 25 o o o 7 26 + + o 8 29 o o o 8 44 o o o 8 45 o o o 8 31 o + o 9 22 o o o 9 50 o o o 9 37 o o o 9 49 o o o 10 34 o o o 10 28 o o o 10 30 o o o 10 39 o o o 11 40 o o o 11 33 o o o 11 43 + o o 11 42 o o o 12 31 o o o 12 30 o o o 12 51 o - o 12 24 + o o 13 29 o - o 13 26 o o o 13 21 o o o 13 34 o o o 14 49 o o o 14 46 o o o 14 32 o o o 14 41 o + o 15 42 - o o 15 36 o + o 15 50 o o o 15 27 o o o 16 41 o o o 16 37 o o o 16 20 + o o 16 33 o o o 17 43 o o o 17 50 o o o 17 35 o o o 17 40 o o o 18 38 o o o 18 25 - o o 18 28 o o o 18 29 o o o 19 47 o o o 19 45 o o o 19 30 o o o 19 48 o o o
6.4 8.8 12.5 90 84 90 Ca 0.15 0.17 0.02 Ca 0.85 0.83 0.98 Ca 0.85 0.67 0.48 Ca 0.15 0.33 0.52 Ti 0.09 0.46 0.83 Ti 0.09 0.04 0.33 Ti 0.60 0.09 0.15 Ti 0.91 0.96 0.67 Ti 0.40 0.91 0.85 Ti 0.40 0.59 0.35 Ti 0.60 0.41 0.65 Ti 0.91 0.54 0.17 Cu 0.76 0.18 0.84 Cu 0.39 0.06 0.63 Cu 0.61 0.94 0.37 Cu 0.24 0.82 0.16 Cu 0.76 0.32 0.34 Cu 0.39 0.44 0.13 Cu 0.24 0.68 0.66 Cu 0.61 0.56 0.87 O 0.02 0.24 0.36 O 0.67 0.00 0.61 O 0.19 0.58 0.45 O 0.81 0.08 0.05 O 0.02 0.26 0.86 O 0.98 0.76 0.64 O 0.11 0.09 0.61 O 0.51 0.89 0.14 O 0.51 0.61 0.64 O 0.31 0.88 0.70 O 0.69 0.38 0.80 O 0.49 0.11 0.86 O 0.89 0.91 0.39 O 0.85 0.51 0.32 O 0.44 0.26 0.60 O 0.44 0.24 0.10 O 0.15 0.01 0.18 O 0.49 0.39 0.36 O 0.15 0.49 0.68 O 0.81 0.42 0.55 O 0.67 0.50 0.11 O 0.69 0.12 0.30 O 0.98 0.74 0.14 O 0.11 0.41 0.11 O 0.19 0.92 0.95 O 0.56 0.76 0.90 O 0.33 1.00 0.39 O 0.33 0.50 0.89 O 0.89 0.59 0.89 O 0.56 0.74 0.40 O 0.31 0.62 0.20 O 0.85 0.99 0.82
mb-mp-gap-000383
P2_1/c O (4e) [Ca]O[Ti].[Ca] O (4e) [Ca][Cu]O[Ti] O (4e) [Cu]O[Cu].[Ti] Ca (4e) [O][Ca][O].[O].[O].[O].[O].[O] Cu (4e) [O][Cu]([O])([O])[O] Cu (4e) [O][Cu]([O])([O])[O] Ti (4e) [O][Ti]([O])([O])[O] Ti (4e) [O][Ti]([O])([O])[O] O (4e) [Ti]O[Cu] O (4e) [Ti]O[Cu] O (4e) [Ti]O[Cu].[Ca] O (4e) [Ti]O[Cu].[Ca] O (4e) [Ti]O[Cu].[Ca]
F30Fe6Y2
Y Y Fe Fe Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
data_YFe3F15 _symmetry_space_group_name_H-M P2_1/m _cell_length_a 5.9 _cell_length_b 11.26 _cell_length_c 9.35 _cell_angle_alpha 90.0 _cell_angle_beta 106.91 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 11 _chemical_formula_structural YFe3F15 _chemical_formula_sum 'Y2 Fe6 F30' _cell_volume 594.33 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z' 4 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 2 0.48 0.25 0.74 1.0 Fe Fe1 4 0.03 0.01 0.84 1.0 Fe Fe2 2 0.0 0.0 0.5 1.0 F F3 4 0.1 0.08 0.35 1.0 F F4 4 0.13 0.09 0.04 1.0 F F5 4 0.17 0.1 0.69 1.0 F F6 4 0.24 0.61 0.22 1.0 F F7 4 0.25 0.59 0.54 1.0 F F8 4 0.29 0.58 0.89 1.0 F F9 2 0.39 0.25 0.93 1.0 F F10 2 0.39 0.25 0.29 1.0 F F11 2 0.4 0.25 0.5 1.0
data_YFe3F15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35 _cell_length_b 5.9 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 106.91 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe3F15 _chemical_formula_sum 'Y2 Fe6 F30' _cell_volume 594.33 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.93 0.52 0.25 1.0 Y Y1 1 0.41 0.48 0.75 1.0 Fe Fe2 1 0.17 0.0 0.5 1.0 Fe Fe3 1 0.51 0.03 0.51 1.0 Fe Fe4 1 0.82 0.97 0.49 1.0 Fe Fe5 1 0.17 0.0 0.0 1.0 Fe Fe6 1 0.51 0.03 0.99 1.0 Fe Fe7 1 0.82 0.97 0.01 1.0 F F8 1 0.17 0.6 0.25 1.0 F F9 1 0.38 0.61 0.25 1.0 F F10 1 0.73 0.61 0.25 1.0 F F11 1 0.16 0.4 0.75 1.0 F F12 1 0.6 0.39 0.75 1.0 F F13 1 0.96 0.39 0.75 1.0 F F14 1 0.02 0.1 0.58 1.0 F F15 1 0.35 0.17 0.6 1.0 F F16 1 0.71 0.13 0.59 1.0 F F17 1 0.31 0.9 0.42 1.0 F F18 1 0.63 0.87 0.41 1.0 F F19 1 0.98 0.83 0.4 1.0 F F20 1 0.13 0.75 0.91 1.0 F F21 1 0.45 0.76 0.89 1.0 F F22 1 0.78 0.71 0.92 1.0 F F23 1 0.2 0.25 0.09 1.0 F F24 1 0.55 0.29 0.08 1.0 F F25 1 0.89 0.24 0.11 1.0 F F26 1 0.2 0.25 0.41 1.0 F F27 1 0.55 0.29 0.42 1.0 F F28 1 0.89 0.24 0.39 1.0 F F29 1 0.13 0.75 0.59 1.0 F F30 1 0.45 0.76 0.61 1.0 F F31 1 0.78 0.71 0.58 1.0 F F32 1 0.02 0.1 0.92 1.0 F F33 1 0.35 0.17 0.9 1.0 F F34 1 0.71 0.13 0.91 1.0 F F35 1 0.31 0.9 0.08 1.0 F F36 1 0.63 0.87 0.09 1.0 F F37 1 0.98 0.83 0.1 1.0
Y Y 1 7.4 Fe 2 4.2 1 74 Fe 3 3.2 2 67 1 33 Fe 1 4.1 2 40 4 180 Fe 3 5.6 4 92 1 41 Fe 2 4.1 4 83 3 113 Fe 1 4.1 5 83 6 67 F 3 4.5 6 52 4 103 F 9 1.9 3 78 6 -80 F 1 2.1 10 10 8 49 F 2 2.2 3 62 4 -171 F 2 2.1 4 55 7 51 F 13 3.3 5 76 4 95 F 3 1.9 12 45 2 -174 F 3 2.1 4 43 2 -6 F 4 2.0 13 54 14 5 F 9 2.7 10 71 2 47 F 5 2.0 11 54 18 -2 F 5 2.2 1 27 11 -156 F 12 2.8 2 99 15 -166 F 2 2.2 21 51 12 -173 F 13 2.8 22 62 14 11 F 6 1.8 9 11 10 -16 F 11 2.8 24 35 10 -172 F 1 2.2 25 57 11 -176 F 3 1.8 15 90 16 -90 F 4 1.8 17 94 16 90 F 1 2.2 17 25 26 -53 F 18 2.6 12 31 21 -49 F 2 2.2 18 22 19 42 F 5 1.8 19 94 20 -90 F 12 2.7 21 83 15 -85 F 7 2.2 2 27 13 -156 F 7 2.0 13 54 14 -5 F 9 2.7 10 71 24 -89 F 8 2.0 11 54 36 2 F 8 2.2 1 27 11 156
Y Y Fe Fe Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 9.35 5.9 11.26 90 90 106
Y Y Fe Fe Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 37 o o o 0 19 o o o 0 10 o o o 0 25 o o o 0 28 o o o 0 8 + o o 1 11 o o o 1 30 o o o 1 21 o o o 1 15 o o o 1 33 o o o 1 12 o o o 2 19 - - o 2 26 o o o 2 14 o o o 2 17 o - o 2 29 o - o 2 15 o o o 3 17 o - o 3 30 o - o 3 27 o o o 3 15 o o o 3 18 o - o 3 16 o o o 4 18 o o o 4 16 o + o 4 19 o o o 4 31 o o o 4 28 o + o 4 14 + + o 5 37 - - o 5 32 o o - 5 23 o o o 5 20 o - - 5 35 o - o 5 33 o o - 6 21 o - o 6 35 o - + 6 33 o o o 6 24 o o + 6 36 o - + 6 34 o o o 7 36 o o o 7 34 o + - 7 22 o o - 7 37 o o o 7 32 + + - 7 25 o + o 8 9 o o o 11 13 - o o 14 19 - - o 15 17 o - o 32 37 - - + 33 35 o - +
9.4 5.9 11.3 90 90 106 Y 0.93 0.52 0.25 Y 0.41 0.48 0.75 Fe 0.17 0.00 0.50 Fe 0.51 0.03 0.51 Fe 0.82 0.97 0.49 Fe 0.17 0.00 0.00 Fe 0.51 0.03 0.99 Fe 0.82 0.97 0.01 F 0.17 0.60 0.25 F 0.38 0.61 0.25 F 0.73 0.61 0.25 F 0.16 0.40 0.75 F 0.60 0.39 0.75 F 0.96 0.39 0.75 F 0.02 0.10 0.58 F 0.35 0.17 0.60 F 0.71 0.13 0.59 F 0.31 0.90 0.42 F 0.63 0.87 0.41 F 0.98 0.83 0.40 F 0.13 0.75 0.91 F 0.45 0.76 0.89 F 0.78 0.71 0.92 F 0.20 0.25 0.09 F 0.55 0.29 0.08 F 0.89 0.24 0.11 F 0.20 0.25 0.41 F 0.55 0.29 0.42 F 0.89 0.24 0.39 F 0.13 0.75 0.59 F 0.45 0.76 0.61 F 0.78 0.71 0.58 F 0.02 0.10 0.92 F 0.35 0.17 0.90 F 0.71 0.13 0.91 F 0.31 0.90 0.08 F 0.63 0.87 0.09 F 0.98 0.83 0.10
mb-mp-gap-000388
P2_1/m Fe (2c) F[Fe](F)(F)(F)(F)F Y (2e) F[Y](F)(F)(F)(F)F F (2e) F[Y](F)F.[F].[F].[F].[F] F (2e) F[Y].[F].[F].[F] F (2e) [F].[F] F (4f) F[Fe] F (4f) F[Fe] Fe (4f) F[Fe](F)(F)(F)(F)F F (4f) F[Fe](F)F.F[Fe].[F] F (4f) F[Fe](F)F.F[Fe]F.F[Y] F (4f) F[Fe](F)F.[Fe] F (4f) F[Fe].[Y]
O16Ta2W4
Ta Ta W W W W O O O O O O O O O O O O O O O O
data_Ta(WO4)2 _symmetry_space_group_name_H-M P2/c _cell_length_a 5.16 _cell_length_b 5.9 _cell_length_c 10.68 _cell_angle_alpha 90.0 _cell_angle_beta 118.72 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 13 _chemical_formula_structural Ta(WO4)2 _chemical_formula_sum 'Ta2 W4 O16' _cell_volume 284.56 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 2 0.5 0.38 0.25 1.0 W W1 4 0.26 0.15 0.5 1.0 O O2 4 0.18 0.12 0.11 1.0 O O3 4 0.26 0.39 0.62 1.0 O O4 4 0.29 0.34 0.36 1.0 O O5 4 0.33 0.11 0.89 1.0
data_Ta(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16 _cell_length_b 5.9 _cell_length_c 9.36 _cell_angle_alpha 90.0 _cell_angle_beta 90.15 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta(WO4)2 _chemical_formula_sum 'Ta2 W4 O16' _cell_volume 284.56 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75 0.38 0.25 1.0 Ta Ta1 1 0.25 0.62 0.75 1.0 W W2 1 0.24 0.15 0.5 1.0 W W3 1 0.26 0.15 0.0 1.0 W W4 1 0.76 0.85 0.5 1.0 W W5 1 0.74 0.85 1.0 1.0 O O6 1 0.43 0.34 0.14 1.0 O O7 1 0.07 0.34 0.36 1.0 O O8 1 0.57 0.66 0.86 1.0 O O9 1 0.93 0.66 0.64 1.0 O O10 1 0.42 0.88 0.61 1.0 O O11 1 0.08 0.88 0.89 1.0 O O12 1 0.58 0.12 0.39 1.0 O O13 1 0.92 0.12 0.11 1.0 O O14 1 0.86 0.61 0.12 1.0 O O15 1 0.64 0.61 0.38 1.0 O O16 1 0.14 0.39 0.88 1.0 O O17 1 0.36 0.39 0.62 1.0 O O18 1 0.44 0.89 0.11 1.0 O O19 1 0.56 0.11 0.89 1.0 O O20 1 0.06 0.89 0.39 1.0 O O21 1 0.94 0.11 0.61 1.0
Ta Ta 1 5.5 W 2 3.6 1 43 W 1 3.7 3 76 2 -139 W 1 3.6 2 43 3 180 W 2 3.7 5 76 3 139 O 4 1.9 1 19 3 72 O 3 1.9 7 48 4 -83 O 6 1.9 2 19 5 -72 O 5 1.9 9 48 6 83 O 5 2.0 2 29 9 -115 O 2 2.2 9 87 11 -92 O 3 2.0 1 29 7 115 O 1 2.2 7 87 13 92 O 1 1.9 7 90 14 88 O 1 1.9 5 19 15 -114 O 2 1.9 9 90 12 -88 O 2 1.9 3 19 17 114 O 15 2.8 16 72 7 79 O 17 2.8 18 72 9 -79 O 11 2.8 8 49 19 53 O 13 2.8 10 49 20 -53
Ta Ta W W W W O O O O O O O O O O O O O O O O 5.16 5.9 9.36 90 90 90
Ta Ta W W W W O O O O O O O O O O O O O O O O 0 6 o o o 0 12 o o o 0 15 o o o 0 13 o o o 0 7 + o o 0 14 o o o 1 16 o o o 1 9 - o o 1 11 o o o 1 17 o o o 1 10 o o o 1 8 o o o 2 20 o - o 2 21 - o o 2 7 o o o 2 12 o o o 2 10 o - o 2 17 o o o 3 11 o - - 3 13 - o o 3 16 o o - 3 19 o o - 3 18 o - o 3 6 o o o 4 15 o o o 4 12 o + o 4 10 o o o 4 9 o o o 4 20 + o o 4 21 o + o 5 8 o o o 5 19 o + o 5 18 o o + 5 14 o o + 5 11 + o o 5 13 o + +
5.2 5.9 9.4 90 90 90 Ta 0.75 0.38 0.25 Ta 0.25 0.62 0.75 W 0.24 0.15 0.50 W 0.26 0.15 0.00 W 0.76 0.85 0.50 W 0.74 0.85 1.00 O 0.43 0.34 0.14 O 0.07 0.34 0.36 O 0.57 0.66 0.86 O 0.93 0.66 0.64 O 0.42 0.88 0.61 O 0.08 0.88 0.89 O 0.58 0.12 0.39 O 0.92 0.12 0.11 O 0.86 0.61 0.12 O 0.64 0.61 0.38 O 0.14 0.39 0.88 O 0.36 0.39 0.62 O 0.44 0.89 0.11 O 0.56 0.11 0.89 O 0.06 0.89 0.39 O 0.94 0.11 0.61
mb-mp-gap-000389
P2/c Ta (2f) [O][Ta]([O])([O])([O])([O])[O] W (4g) [O][W]([O])([O])([O])([O])[O] O (4g) [O][W]O[W].O=[Ta] O (4g) [Ta]O[W] O (4g) [Ta]O[W] O (4g) [W]O[W]
Bi4O20Sb4Zn4
Zn Zn Zn Zn Bi Bi Bi Bi Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O
data_ZnBiSbO5 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 5.43 _cell_length_b 12.17 _cell_length_c 8.3 _cell_angle_alpha 90.0 _cell_angle_beta 111.91 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural ZnBiSbO5 _chemical_formula_sum 'Zn4 Bi4 Sb4 O20' _cell_volume 509.14 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 4 0.45 0.58 0.33 1.0 Bi Bi1 4 0.06 0.6 0.67 1.0 Sb Sb2 4 0.18 0.14 0.47 1.0 O O3 4 0.19 0.68 0.15 1.0 O O4 4 0.23 0.07 0.68 1.0 O O5 4 0.24 0.52 0.49 1.0 O O6 4 0.3 0.06 0.32 1.0 O O7 4 0.31 0.21 0.01 1.0
data_ZnBiSbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43 _cell_length_b 8.05 _cell_length_c 12.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 106.88 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnBiSbO5 _chemical_formula_sum 'Zn4 Bi4 Sb4 O20' _cell_volume 509.14 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.62 0.17 0.92 1.0 Zn Zn1 1 0.38 0.83 0.08 1.0 Zn Zn2 1 0.88 0.33 0.42 1.0 Zn Zn3 1 0.12 0.67 0.58 1.0 Bi Bi4 1 0.11 0.17 0.1 1.0 Bi Bi5 1 0.89 0.83 0.9 1.0 Bi Bi6 1 0.61 0.67 0.4 1.0 Bi Bi7 1 0.39 0.33 0.6 1.0 Sb Sb8 1 0.79 0.97 0.64 1.0 Sb Sb9 1 0.21 0.03 0.36 1.0 Sb Sb10 1 0.71 0.53 0.14 1.0 Sb Sb11 1 0.29 0.47 0.86 1.0 O O12 1 0.55 0.32 0.07 1.0 O O13 1 0.02 0.32 0.94 1.0 O O14 1 0.47 0.65 0.18 1.0 O O15 1 0.76 0.51 0.52 1.0 O O16 1 0.8 0.49 0.29 1.0 O O17 1 0.3 0.99 0.21 1.0 O O18 1 0.52 0.82 0.56 1.0 O O19 1 0.48 0.18 0.44 1.0 O O20 1 0.24 0.49 0.48 1.0 O O21 1 0.95 0.18 0.57 1.0 O O22 1 0.2 0.51 0.71 1.0 O O23 1 0.45 0.68 0.93 1.0 O O24 1 0.05 0.82 0.43 1.0 O O25 1 0.7 0.01 0.79 1.0 O O26 1 0.74 0.99 0.02 1.0 O O27 1 0.26 0.01 0.98 1.0 O O28 1 0.53 0.35 0.82 1.0 O O29 1 0.98 0.68 0.06 1.0 O O30 1 0.03 0.85 0.68 1.0 O O31 1 0.97 0.15 0.32 1.0
Zn Zn 1 11.7 Zn 1 6.3 2 28 Zn 3 5.9 2 58 1 0 Bi 2 5.1 3 54 4 -101 Bi 1 5.1 4 54 3 101 Bi 4 3.4 3 30 2 -29 Bi 3 3.4 4 30 7 180 Sb 6 3.4 7 29 4 -86 Sb 5 3.4 8 29 3 86 Sb 7 3.4 2 50 5 50 Sb 8 3.4 1 50 6 -50 O 11 1.9 5 33 10 109 O 12 1.9 1 85 8 120 O 11 1.9 2 30 7 28 O 7 2.2 3 38 8 46 O 11 1.9 3 14 7 23 O 2 2.1 15 96 7 -20 O 9 1.9 4 22 7 17 O 10 1.9 3 22 8 -17 O 8 2.2 4 38 7 -46 O 3 2.3 20 84 16 94 O 12 1.9 4 14 8 -23 O 12 1.9 6 33 14 42 O 4 2.3 19 84 18 -13 O 1 2.1 22 36 8 121 O 2 2.1 15 105 18 105 O 1 2.1 14 55 26 -80 O 12 1.9 1 30 8 -28 O 11 1.9 27 53 15 -170 O 4 2.0 25 90 19 95 O 3 2.0 22 90 20 -95
Zn Zn Zn Zn Bi Bi Bi Bi Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O 5.43 8.05 12.17 90 90 106
Zn Zn Zn Zn Bi Bi Bi Bi Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O 0 27 o o o 0 28 o o o 0 12 o o + 0 25 o o o 0 26 o - + 0 13 + o o 1 29 - o o 1 27 o + - 1 17 o o o 1 23 o o - 1 14 o o o 1 26 o o o 2 19 o o o 2 16 o o o 2 15 o o o 2 31 o o o 2 21 o o o 2 20 + o o 3 15 - o o 3 24 o o o 3 30 o o o 3 20 o o o 3 22 o o o 3 18 o o o 4 26 - - o 4 13 o o - 4 27 o o - 4 17 o - o 4 12 o o o 5 23 o o o 5 25 o + o 5 26 o o + 5 29 o o + 5 27 + + o 6 20 o o o 6 18 o o o 6 16 o o o 6 15 o o o 6 24 + o o 7 21 - o o 7 20 o o o 7 22 o o o 7 19 o o o 7 15 o o o 8 18 o o o 8 25 o + o 8 30 + o o 8 21 o + o 9 24 o - o 9 31 - o o 9 17 o - o 9 19 o o o 10 12 o o o 10 14 o o o 10 16 o o o 10 29 o o o 11 13 o o o 11 22 o o o 11 28 o o o 11 23 o o o
5.4 8.0 12.2 90 90 106 Zn 0.62 0.17 0.92 Zn 0.38 0.83 0.08 Zn 0.88 0.33 0.42 Zn 0.12 0.67 0.58 Bi 0.11 0.17 0.10 Bi 0.89 0.83 0.90 Bi 0.61 0.67 0.40 Bi 0.39 0.33 0.60 Sb 0.79 0.97 0.64 Sb 0.21 0.03 0.36 Sb 0.71 0.53 0.14 Sb 0.29 0.47 0.86 O 0.55 0.32 0.07 O 0.02 0.32 0.94 O 0.47 0.65 0.18 O 0.76 0.51 0.52 O 0.80 0.49 0.29 O 0.30 0.99 0.21 O 0.52 0.82 0.56 O 0.48 0.18 0.44 O 0.24 0.49 0.48 O 0.95 0.18 0.57 O 0.20 0.51 0.71 O 0.45 0.68 0.93 O 0.05 0.82 0.43 O 0.70 0.01 0.79 O 0.74 0.99 0.02 O 0.26 0.01 0.98 O 0.53 0.35 0.82 O 0.98 0.68 0.06 O 0.03 0.85 0.68 O 0.97 0.15 0.32
mb-mp-gap-000404
P2_1/c Bi (4e) [O][Bi]([O])[O].[O].[O].[O] Sb (4e) [O][Sb]([O])[O].[O] Zn (4e) [O][Zn]([O])([O])([O])([O])[O] O (4e) [Zn]O[Bi].[Zn].[Bi] O (4e) [Zn]O[Sb] O (4e) [Zn]O[Sb].[Bi] O (4e) [Zn]O[Sb].[Bi] O (4e) [Zn]O[Sb].[Bi]
Co4O40Si16
Co Co Co Co Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Co(Si2O5)2 _symmetry_space_group_name_H-M P4/ncc _cell_length_a 7.29 _cell_length_b 7.29 _cell_length_c 15.63 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 130 _chemical_formula_structural Co(Si2O5)2 _chemical_formula_sum 'Co4 Si16 O40' _cell_volume 831.45 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/2, x+1/2, z' 3 '-x, -y, z' 4 'y+1/2, -x+1/2, z' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-y, -x, -z+1/2' 7 '-x+1/2, y+1/2, -z+1/2' 8 'y, x, -z+1/2' 9 '-x+1/2, -y+1/2, -z' 10 'y, -x, -z' 11 'x+1/2, y+1/2, -z' 12 '-y, x, -z' 13 '-x, y, z+1/2' 14 'y+1/2, x+1/2, z+1/2' 15 'x, -y, z+1/2' 16 '-y+1/2, -x+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 4 0.0 0.5 0.41 1.0 Si Si1 16 0.18 0.25 0.65 1.0 O O2 16 0.04 0.25 0.13 1.0 O O3 16 0.1 0.28 0.91 1.0 O O4 8 0.21 0.21 0.75 1.0
data_Co(Si2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29 _cell_length_b 7.29 _cell_length_c 15.63 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co(Si2O5)2 _chemical_formula_sum 'Co4 Si16 O40' _cell_volume 831.45 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.25 0.25 0.59 1.0 Co Co1 1 0.75 0.75 0.91 1.0 Co Co2 1 0.75 0.75 0.41 1.0 Co Co3 1 0.25 0.25 0.09 1.0 Si Si4 1 0.93 0.5 0.65 1.0 Si Si5 1 0.57 1.0 0.65 1.0 Si Si6 1 0.0 0.43 0.85 1.0 Si Si7 1 0.5 0.57 0.65 1.0 Si Si8 1 1.0 0.93 0.65 1.0 Si Si9 1 0.07 0.0 0.85 1.0 Si Si10 1 0.43 0.5 0.85 1.0 Si Si11 1 0.5 0.07 0.85 1.0 Si Si12 1 0.07 0.5 0.35 1.0 Si Si13 1 0.43 0.0 0.35 1.0 Si Si14 1 1.0 0.57 0.15 1.0 Si Si15 1 0.5 0.43 0.35 1.0 Si Si16 1 0.0 0.07 0.35 1.0 Si Si17 1 0.93 1.0 0.15 1.0 Si Si18 1 0.57 0.5 0.15 1.0 Si Si19 1 0.5 0.93 0.15 1.0 O O20 1 0.03 0.35 0.59 1.0 O O21 1 0.47 0.15 0.59 1.0 O O22 1 0.85 0.53 0.91 1.0 O O23 1 0.35 0.47 0.59 1.0 O O24 1 0.15 0.03 0.59 1.0 O O25 1 0.97 0.85 0.91 1.0 O O26 1 0.53 0.65 0.91 1.0 O O27 1 0.65 0.97 0.91 1.0 O O28 1 0.97 0.65 0.41 1.0 O O29 1 0.53 0.85 0.41 1.0 O O30 1 0.15 0.47 0.09 1.0 O O31 1 0.65 0.53 0.41 1.0 O O32 1 0.85 0.97 0.41 1.0 O O33 1 0.03 0.15 0.09 1.0 O O34 1 0.47 0.35 0.09 1.0 O O35 1 1.0 0.29 0.37 1.0 O O36 1 0.35 0.03 0.09 1.0 O O37 1 0.5 0.79 0.63 1.0 O O38 1 0.21 0.5 0.87 1.0 O O39 1 0.71 0.5 0.63 1.0 O O40 1 0.79 0.0 0.63 1.0 O O41 1 1.0 0.21 0.87 1.0 O O42 1 0.5 0.29 0.87 1.0 O O43 1 0.29 1.0 0.87 1.0 O O44 1 0.46 0.96 0.25 1.0 O O45 1 0.54 0.46 0.25 1.0 O O46 1 0.96 0.04 0.25 1.0 O O47 1 0.04 0.54 0.25 1.0 O O48 1 0.54 0.04 0.75 1.0 O O49 1 0.46 0.54 0.75 1.0 O O50 1 0.04 0.96 0.75 1.0 O O51 1 0.96 0.46 0.75 1.0 O O52 1 0.71 0.0 0.13 1.0 O O53 1 0.5 0.71 0.13 1.0 O O54 1 0.0 0.79 0.13 1.0 O O55 1 0.21 1.0 0.37 1.0 O O56 1 0.29 0.5 0.37 1.0 O O57 1 0.79 0.5 0.13 1.0 O O58 1 0.5 0.21 0.37 1.0 O O59 1 0.0 0.71 0.63 1.0
Co Co 1 7.2 Co 1 5.8 2 73 Co 3 7.2 1 73 2 180 Si 3 4.3 2 31 1 -81 Si 3 4.3 5 62 2 0 Si 1 4.7 2 56 6 -111 Si 6 3.1 5 45 1 11 Si 5 3.1 6 45 3 90 Si 7 3.1 1 70 8 -128 Si 7 3.1 2 17 8 50 Si 10 3.1 11 45 7 180 Si 1 4.3 4 31 3 81 Si 1 4.3 13 62 4 0 Si 3 4.7 4 56 14 111 Si 14 3.1 13 45 3 -11 Si 13 3.1 14 45 1 -90 Si 15 3.1 3 70 16 128 Si 15 3.1 4 17 16 -50 Si 18 3.1 19 45 15 180 O 1 1.8 13 65 8 101 O 1 1.8 8 76 21 -177 O 2 1.8 11 76 5 -64 O 8 1.6 1 24 22 130 O 1 1.8 21 90 22 89 O 2 1.8 23 90 9 -61 O 11 1.6 2 24 23 130 O 2 1.8 26 90 27 -89 O 3 1.8 5 65 16 -101 O 3 1.8 16 76 29 177 O 4 1.8 19 76 13 64 O 16 1.6 3 24 29 53 O 3 1.8 29 90 30 -89 O 4 1.8 31 90 17 61 O 19 1.6 4 24 31 -130 O 29 2.7 32 73 16 -61 O 4 1.8 34 90 35 89 O 8 1.6 6 16 24 4 O 11 1.6 7 16 27 4 O 5 1.6 8 16 38 -121 O 22 2.6 40 78 5 4 O 23 2.6 12 61 5 -74 O 12 1.6 11 16 39 -121 O 28 2.7 27 73 39 5 O 20 1.6 30 22 3 -155 O 16 1.6 19 3 32 -79 O 36 2.6 14 63 15 -67 O 13 1.6 31 22 4 -155 O 12 1.6 41 20 43 103 O 8 1.6 11 3 39 40 O 44 2.6 39 78 38 67 O 5 1.6 40 109 42 -20 O 47 2.6 37 18 35 -95 O 20 1.6 19 16 45 -126 O 31 2.6 48 60 54 -78 O 30 2.6 45 60 13 -62 O 13 1.6 16 16 48 -126 O 19 1.6 15 16 35 -4 O 16 1.6 14 16 32 -4 O 51 2.6 21 18 24 95
Co Co Co Co Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.29 7.29 15.63 90 90 90
Co Co Co Co Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 24 o o o 0 20 o o o 0 21 o o o 0 23 o o o 1 26 o o o 1 27 o o o 1 22 o o o 1 25 o o o 2 31 o o o 2 29 o o o 2 28 o o o 2 32 o o o 3 33 o o o 3 30 o o o 3 36 o o o 3 34 o o o 4 39 o o o 4 20 + o o 4 51 o o o 4 59 + o o 5 37 o o o 5 21 o + o 5 48 o + o 5 40 o + o 6 41 - o o 6 51 - o o 6 22 - o o 6 38 o o o 7 23 o o o 7 49 o o o 7 37 o o o 7 39 o o o 8 40 o + o 8 59 + o o 8 24 + + o 8 50 + o o 9 50 o - o 9 25 - - o 9 41 - o o 9 43 o - o 10 38 o o o 10 42 o o o 10 49 o o o 10 26 o o o 11 43 o - o 11 48 o o o 11 27 o - o 11 42 o o o 12 35 - o o 12 47 o o o 12 28 - o o 12 56 o o o 13 55 o - o 13 44 o - o 13 29 o - o 13 58 o o o 14 57 o o o 14 30 + o o 14 47 + o o 14 54 + o o 15 56 o o o 15 58 o o o 15 45 o o o 15 31 o o o 16 46 - o o 16 32 - - o 16 35 - o o 16 55 o - o 17 52 o + o 17 54 + o o 17 33 + + o 17 46 o + o 18 34 o o o 18 45 o o o 18 53 o o o 18 57 o o o 19 53 o o o 19 36 o + o 19 44 o o o 19 52 o + o
7.3 7.3 15.6 90 90 90 Co 0.25 0.25 0.59 Co 0.75 0.75 0.91 Co 0.75 0.75 0.41 Co 0.25 0.25 0.09 Si 0.93 0.50 0.65 Si 0.57 1.00 0.65 Si 0.00 0.43 0.85 Si 0.50 0.57 0.65 Si 1.00 0.93 0.65 Si 0.07 0.00 0.85 Si 0.43 0.50 0.85 Si 0.50 0.07 0.85 Si 0.07 0.50 0.35 Si 0.43 0.00 0.35 Si 1.00 0.57 0.15 Si 0.50 0.43 0.35 Si 0.00 0.07 0.35 Si 0.93 1.00 0.15 Si 0.57 0.50 0.15 Si 0.50 0.93 0.15 O 0.03 0.35 0.59 O 0.47 0.15 0.59 O 0.85 0.53 0.91 O 0.35 0.47 0.59 O 0.15 0.03 0.59 O 0.97 0.85 0.91 O 0.53 0.65 0.91 O 0.65 0.97 0.91 O 0.97 0.65 0.41 O 0.53 0.85 0.41 O 0.15 0.47 0.09 O 0.65 0.53 0.41 O 0.85 0.97 0.41 O 0.03 0.15 0.09 O 0.47 0.35 0.09 O 1.00 0.29 0.37 O 0.35 0.03 0.09 O 0.50 0.79 0.63 O 0.21 0.50 0.87 O 0.71 0.50 0.63 O 0.79 0.00 0.63 O 1.00 0.21 0.87 O 0.50 0.29 0.87 O 0.29 1.00 0.87 O 0.46 0.96 0.25 O 0.54 0.46 0.25 O 0.96 0.04 0.25 O 0.04 0.54 0.25 O 0.54 0.04 0.75 O 0.46 0.54 0.75 O 0.04 0.96 0.75 O 0.96 0.46 0.75 O 0.71 0.00 0.13 O 0.50 0.71 0.13 O 0.00 0.79 0.13 O 0.21 1.00 0.37 O 0.29 0.50 0.37 O 0.79 0.50 0.13 O 0.50 0.21 0.37 O 0.00 0.71 0.63
mb-mp-gap-000405
P4/ncc Si (16g) [O][Si]([O])([O])[O] O (16g) [Si]O[Co] O (16g) [Si]O[Si] Co (4c) [O][Co]([O])([O])[O] O (8f) [Si]O[Si]
Bi4Mg2O12Pr2
Pr Pr Mg Mg Bi Bi Bi Bi O O O O O O O O O O O O
data_PrMg(BiO3)2 _symmetry_space_group_name_H-M Pmn2_1 _cell_length_a 8.55 _cell_length_b 6.08 _cell_length_c 5.83 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 31 _chemical_formula_structural PrMg(BiO3)2 _chemical_formula_sum 'Pr2 Mg2 Bi4 O12' _cell_volume 303.17 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 '-x, y, z' 4 'x+1/2, -y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 2 0.0 0.69 0.01 1.0 Mg Mg1 2 0.0 0.25 0.51 1.0 Bi Bi2 4 0.25 0.76 0.5 1.0 O O3 4 0.17 0.43 0.33 1.0 O O4 4 0.18 0.92 0.17 1.0 O O5 2 0.0 0.32 0.84 1.0 O O6 2 0.0 0.85 0.64 1.0
data_PrMg(BiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83 _cell_length_b 6.08 _cell_length_c 8.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.99 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMg(BiO3)2 _chemical_formula_sum 'Pr2 Mg2 Bi4 O12' _cell_volume 303.17 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.01 0.94 0.75 1.0 Pr Pr1 1 0.51 0.56 0.25 1.0 Mg Mg2 1 0.51 0.5 0.75 1.0 Mg Mg3 1 0.01 0.0 0.25 1.0 Bi Bi4 1 0.0 0.49 0.0 1.0 Bi Bi5 1 0.0 0.49 0.5 1.0 Bi Bi6 1 0.5 0.01 0.5 1.0 Bi Bi7 1 0.5 0.01 1.0 1.0 O O8 1 0.14 0.4 0.25 1.0 O O9 1 0.17 0.17 0.93 1.0 O O10 1 0.17 0.17 0.57 1.0 O O11 1 0.33 0.68 0.58 1.0 O O12 1 0.33 0.68 0.92 1.0 O O13 1 0.34 0.93 0.25 1.0 O O14 1 0.64 0.1 0.75 1.0 O O15 1 0.67 0.33 0.07 1.0 O O16 1 0.67 0.33 0.43 1.0 O O17 1 0.83 0.82 0.08 1.0 O O18 1 0.83 0.82 0.42 1.0 O O19 1 0.84 0.57 0.75 1.0
Pr Pr 1 5.6 Mg 1 3.9 2 49 Mg 2 4.5 3 86 1 -92 Bi 4 3.6 2 52 1 97 Bi 1 3.5 4 1 3 148 Bi 4 3.6 3 34 2 96 Bi 3 3.6 7 72 6 120 O 5 2.3 6 24 2 45 O 8 2.3 3 61 6 -34 O 6 2.2 7 24 4 85 O 3 2.1 6 36 1 -58 O 3 2.1 1 44 12 174 O 2 2.4 12 70 9 96 O 7 2.3 8 24 3 54 O 2 2.3 9 95 5 -68 O 7 2.2 2 29 15 -39 O 2 2.8 16 75 14 -49 O 2 2.8 18 61 17 54 O 3 2.0 15 86 19 -50
Pr Pr Mg Mg Bi Bi Bi Bi O O O O O O O O O O O O 5.83 6.08 8.55 90 90 89
Pr Pr Mg Mg Bi Bi Bi Bi O O O O O O O O O O O O 0 19 - o o 0 14 - + o 0 10 o + o 0 9 o + o 1 8 o o o 1 13 o o o 1 15 o o o 1 16 o o o 2 11 o o o 2 12 o o o 2 19 o o o 2 14 o o o 3 17 - - o 3 18 - - o 3 13 o - o 3 8 o o o 4 15 - o o 4 19 - o - 4 17 - o o 4 9 o o - 4 8 o o o 4 12 o o - 5 16 - o o 5 18 - o o 5 19 - o o 5 8 o o o 5 10 o o o 5 11 o o o 6 13 o - o 6 11 o - o 6 10 o o o 6 18 o - o 6 16 o o o 6 14 o o o 7 12 o - o 7 13 o - + 7 9 o o o 7 17 o - + 7 14 o o o 7 15 o o +
5.8 6.1 8.6 90 89 89 Pr 0.01 0.94 0.75 Pr 0.51 0.56 0.25 Mg 0.51 0.50 0.75 Mg 0.01 0.00 0.25 Bi 0.00 0.49 0.00 Bi 0.00 0.49 0.50 Bi 0.50 0.01 0.50 Bi 0.50 0.01 1.00 O 0.14 0.40 0.25 O 0.17 0.17 0.93 O 0.17 0.17 0.57 O 0.33 0.68 0.58 O 0.33 0.68 0.92 O 0.34 0.93 0.25 O 0.64 0.10 0.75 O 0.67 0.33 0.07 O 0.67 0.33 0.43 O 0.83 0.82 0.08 O 0.83 0.82 0.42 O 0.84 0.57 0.75
mb-mp-gap-000409
Pmn2_1 O (2a) [Mg]O[Bi].[Pr][Bi] O (2a) [O][Bi]O[Bi][O].[O][Mg].[Pr] Mg (2a) [O][Mg][O].[O].[O] Pr (2a) [O][Pr]([O])([O])([O])([O])[O].[O].[O] O (4b) [Mg]O[Bi]O[Bi].[Pr] O (4b) [Mg]O[Bi][Pr][Bi] Bi (4b) [O][Bi]([O])[O].[O].[O].[O]
Mg4O36P8Sb8
Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_MgSb2P2O9 _symmetry_space_group_name_H-M Pnma _cell_length_a 15.79 _cell_length_b 6.95 _cell_length_c 6.7 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural MgSb2P2O9 _chemical_formula_sum 'Mg4 Sb8 P8 O36' _cell_volume 734.42 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.23 0.25 0.92 1.0 Sb Sb1 4 0.0 0.0 0.0 1.0 Sb Sb2 4 0.12 0.25 0.4 1.0 P P3 4 0.09 0.75 0.42 1.0 P P4 4 0.2 0.75 0.93 1.0 O O5 8 0.15 0.56 0.92 1.0 O O6 8 0.15 0.58 0.4 1.0 O O7 4 0.03 0.75 0.23 1.0 O O8 4 0.03 0.75 0.61 1.0 O O9 4 0.08 0.25 0.1 1.0 O O10 4 0.24 0.25 0.24 1.0 O O11 4 0.24 0.25 0.61 1.0
data_MgSb2P2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95 _cell_length_b 6.7 _cell_length_c 15.79 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb2P2O9 _chemical_formula_sum 'Mg4 Sb8 P8 O36' _cell_volume 734.42 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75 0.92 0.77 1.0 Mg Mg1 1 0.75 0.58 0.27 1.0 Mg Mg2 1 0.25 0.42 0.73 1.0 Mg Mg3 1 0.25 0.08 0.23 1.0 Sb Sb4 1 0.75 0.4 0.88 1.0 Sb Sb5 1 0.25 0.6 0.12 1.0 Sb Sb6 1 0.25 0.9 0.62 1.0 Sb Sb7 1 0.75 0.1 0.38 1.0 Sb Sb8 1 0.5 0.0 0.0 1.0 Sb Sb9 1 0.5 0.5 0.5 1.0 Sb Sb10 1 0.0 0.5 0.5 1.0 Sb Sb11 1 0.0 0.0 0.0 1.0 P P12 1 0.25 0.42 0.91 1.0 P P13 1 0.75 0.58 0.09 1.0 P P14 1 0.75 0.92 0.59 1.0 P P15 1 0.25 0.08 0.41 1.0 P P16 1 0.75 0.43 0.7 1.0 P P17 1 0.75 0.07 0.2 1.0 P P18 1 0.25 0.93 0.8 1.0 P P19 1 0.25 0.57 0.3 1.0 O O20 1 0.06 0.58 0.35 1.0 O O21 1 0.56 0.42 0.65 1.0 O O22 1 0.94 0.08 0.15 1.0 O O23 1 0.44 0.92 0.85 1.0 O O24 1 0.94 0.42 0.65 1.0 O O25 1 0.44 0.58 0.35 1.0 O O26 1 0.06 0.92 0.85 1.0 O O27 1 0.56 0.08 0.15 1.0 O O28 1 0.25 0.27 0.47 1.0 O O29 1 0.75 0.73 0.53 1.0 O O30 1 0.75 0.77 0.03 1.0 O O31 1 0.25 0.23 0.97 1.0 O O32 1 0.75 0.1 0.92 1.0 O O33 1 0.25 0.9 0.08 1.0 O O34 1 0.25 0.6 0.58 1.0 O O35 1 0.75 0.4 0.42 1.0 O O36 1 0.75 0.24 0.76 1.0 O O37 1 0.25 0.76 0.24 1.0 O O38 1 0.25 0.74 0.74 1.0 O O39 1 0.75 0.26 0.26 1.0 O O40 1 0.42 0.1 0.35 1.0 O O41 1 0.92 0.9 0.65 1.0 O O42 1 0.58 0.6 0.15 1.0 O O43 1 0.08 0.4 0.85 1.0 O O44 1 0.58 0.9 0.65 1.0 O O45 1 0.08 0.1 0.35 1.0 O O46 1 0.42 0.4 0.85 1.0 O O47 1 0.92 0.6 0.15 1.0 O O48 1 0.75 0.39 0.03 1.0 O O49 1 0.25 0.11 0.74 1.0 O O50 1 0.25 0.39 0.24 1.0 O O51 1 0.75 0.61 0.76 1.0 O O52 1 0.75 0.11 0.53 1.0 O O53 1 0.25 0.89 0.47 1.0 O O54 1 0.25 0.61 0.97 1.0 O O55 1 0.75 0.89 0.26 1.0
Mg Mg 1 8.2 Mg 1 4.9 2 72 Mg 2 4.9 3 74 1 -180 Sb 1 3.9 3 56 2 -117 Sb 4 3.9 2 56 3 117 Sb 3 3.7 1 57 5 -178 Sb 2 3.7 4 57 6 178 Sb 4 4.1 6 73 2 -94 Sb 7 3.7 8 0 3 -77 Sb 10 3.5 7 62 3 77 Sb 9 3.5 4 65 6 -82 P 3 2.9 5 55 1 -112 P 2 2.9 6 55 9 57 P 1 2.9 7 55 10 48 P 4 2.9 8 55 10 -48 P 5 2.9 1 59 3 59 P 8 2.9 4 55 2 -68 P 7 2.9 1 55 3 68 P 6 2.9 4 59 2 -59 O 20 1.6 11 31 16 124 O 17 1.6 10 31 3 15 O 18 1.6 14 74 9 92 O 19 1.6 1 41 13 60 O 17 1.6 22 116 15 -71 O 20 1.6 10 31 2 -15 O 19 1.6 24 116 13 62 O 18 1.6 9 31 4 -15 O 16 1.6 10 31 11 -24 O 15 1.6 10 31 25 68 O 14 1.6 6 93 2 -129 O 13 1.6 5 93 3 129 O 5 2.1 32 68 13 -156 O 6 2.1 31 68 14 156 O 7 2.1 10 33 11 35 O 8 2.1 10 33 2 42 O 17 1.6 5 47 25 85 O 20 1.6 6 47 26 85 O 19 1.6 3 21 7 0 O 18 1.6 2 21 8 0 O 16 1.6 4 52 8 3 O 15 1.6 1 52 30 -85 O 14 1.6 2 52 6 3 O 13 1.6 3 52 32 -85 O 15 1.6 1 52 7 -3 O 16 1.6 4 52 41 170 O 13 1.6 3 52 5 -3 O 14 1.6 2 52 43 170 O 14 1.5 31 107 43 124 O 3 2.1 47 82 44 -85 O 20 1.6 4 19 6 0 O 17 1.6 1 19 5 0 O 8 2.4 36 72 25 21 O 7 2.4 35 72 26 21 O 13 1.5 32 107 47 -124 O 2 2.1 43 82 48 85
Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 6.95 6.7 15.79 90 90 90
Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 44 o o o 0 23 o o o 0 51 o o o 0 41 o o o 0 26 + o o 0 36 o + o 0 32 o + o 1 42 o o o 1 25 o o o 1 39 o o o 1 55 o o o 1 47 o o o 1 20 + o o 1 35 o o o 2 24 - o o 2 43 o o o 2 21 o o o 2 49 o o o 2 46 o o o 2 38 o o o 2 34 o o o 3 22 - o o 3 45 o o o 3 37 o - o 3 27 o o o 3 50 o o o 3 40 o o o 3 33 o - o 4 46 o o o 4 36 o o o 4 48 o o + 4 32 o o o 4 43 + o o 4 51 o o o 5 47 - o o 5 50 o o o 5 42 o o o 5 33 o o o 5 54 o o - 5 37 o o o 6 41 - o o 6 53 o o o 6 34 o o o 6 38 o o o 6 49 o + o 6 44 o o o 7 40 o o o 7 45 + o o 7 55 o - o 7 39 o o o 7 52 o o o 7 35 o o o 8 23 o - - 8 33 o - o 8 31 o o - 8 30 o - o 8 32 o o - 8 27 o o o 9 28 o o o 9 25 o o o 9 34 o o o 9 35 o o o 9 21 o o o 9 29 o o o 10 35 - o o 10 24 - o o 10 29 - o o 10 28 o o o 10 20 o o o 10 34 o o o 11 30 - - o 11 32 - o - 11 22 - o o 11 26 o - - 11 33 o - o 11 31 o o - 12 43 o o o 12 46 o o o 12 31 o o o 12 54 o o o 13 42 o o o 13 48 o o o 13 30 o o o 13 47 o o o 14 44 o o o 14 29 o o o 14 41 o o o 14 52 o + o 15 45 o o o 15 53 o - o 15 40 o o o 15 28 o o o 16 21 o o o 16 24 o o o 16 36 o o o 16 51 o o o 17 27 o o o 17 55 o - o 17 22 o o o 17 39 o o o 18 26 o o o 18 38 o o o 18 23 o o o 18 49 o + o 19 20 o o o 19 50 o o o 19 37 o o o 19 25 o o o 20 35 - o o 21 34 o o o 22 33 + - o 23 32 o + o 24 34 + o o 25 35 o o o 26 32 - + o 27 33 o - o 32 36 o o o 32 48 o o + 33 54 o o - 33 37 o o o 34 53 o o o 34 38 o o o 35 39 o o o 35 52 o o o
6.9 6.7 15.8 90 90 90 Mg 0.75 0.92 0.77 Mg 0.75 0.58 0.27 Mg 0.25 0.42 0.73 Mg 0.25 0.08 0.23 Sb 0.75 0.40 0.88 Sb 0.25 0.60 0.12 Sb 0.25 0.90 0.62 Sb 0.75 0.10 0.38 Sb 0.50 0.00 0.00 Sb 0.50 0.50 0.50 Sb 0.00 0.50 0.50 Sb 0.00 0.00 0.00 P 0.25 0.42 0.91 P 0.75 0.58 0.09 P 0.75 0.92 0.59 P 0.25 0.08 0.41 P 0.75 0.43 0.70 P 0.75 0.07 0.20 P 0.25 0.93 0.80 P 0.25 0.57 0.30 O 0.06 0.58 0.35 O 0.56 0.42 0.65 O 0.94 0.08 0.15 O 0.44 0.92 0.85 O 0.94 0.42 0.65 O 0.44 0.58 0.35 O 0.06 0.92 0.85 O 0.56 0.08 0.15 O 0.25 0.27 0.47 O 0.75 0.73 0.53 O 0.75 0.77 0.03 O 0.25 0.23 0.97 O 0.75 0.10 0.92 O 0.25 0.90 0.08 O 0.25 0.60 0.58 O 0.75 0.40 0.42 O 0.75 0.24 0.76 O 0.25 0.76 0.24 O 0.25 0.74 0.74 O 0.75 0.26 0.26 O 0.42 0.10 0.35 O 0.92 0.90 0.65 O 0.58 0.60 0.15 O 0.08 0.40 0.85 O 0.58 0.90 0.65 O 0.08 0.10 0.35 O 0.42 0.40 0.85 O 0.92 0.60 0.15 O 0.75 0.39 0.03 O 0.25 0.11 0.74 O 0.25 0.39 0.24 O 0.75 0.61 0.76 O 0.75 0.11 0.53 O 0.25 0.89 0.47 O 0.25 0.61 0.97 O 0.75 0.89 0.26
mb-mp-gap-000412
Pnma Sb (4a) [O][Sb]([O])[O].[O].[O].[O] O (4c) O=[P] O (4c) O=[P] O (4c) [Mg]O[P] O (4c) [Mg]O[P].[Sb] P (4c) [O]P(=O)([O])[O] P (4c) [O]P(=O)([O])[O] Mg (4c) [O][Mg][O].[O].[O].[O].[O].[O] O (4c) [O][Sb](O[Sb][O])O[Sb](O[Mg])[O] Sb (4c) [O][Sb]([O])[O].[O].[O].[O] O (8d) O=[P] O (8d) O=[P]
Mn4O8Zn4
Mn Mn Mn Mn Zn Zn Zn Zn O O O O O O O O
data_MnZnO2 _symmetry_space_group_name_H-M P-1 _cell_length_a 3.13 _cell_length_b 8.17 _cell_length_c 8.52 _cell_angle_alpha 91.26 _cell_angle_beta 94.97 _cell_angle_gamma 91.95 _symmetry_Int_Tables_number 2 _chemical_formula_structural MnZnO2 _chemical_formula_sum 'Mn4 Zn4 O8' _cell_volume 216.81 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 2 0.22 0.91 0.28 1.0 Mn Mn1 2 0.48 0.75 0.93 1.0 Zn Zn2 2 0.15 0.42 0.75 1.0 Zn Zn3 2 0.26 0.25 0.39 1.0 O O4 2 0.02 0.75 0.09 1.0 O O5 2 0.26 0.23 0.61 1.0 O O6 2 0.29 0.89 0.73 1.0 O O7 2 0.34 0.43 0.24 1.0
data_MnZnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13 _cell_length_b 8.17 _cell_length_c 8.82 _cell_angle_alpha 88.09 _cell_angle_beta 74.25 _cell_angle_gamma 88.05 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnO2 _chemical_formula_sum 'Mn4 Zn4 O8' _cell_volume 216.81 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.44 0.24 0.59 1.0 Mn Mn1 1 0.07 0.4 0.23 1.0 Mn Mn2 1 0.93 0.58 0.8 1.0 Mn Mn3 1 0.55 0.74 0.44 1.0 Zn Zn4 1 0.39 0.07 0.27 1.0 Zn Zn5 1 0.6 0.91 0.76 1.0 Zn Zn6 1 0.12 0.74 0.13 1.0 Zn Zn7 1 0.87 0.24 0.9 1.0 O O8 1 0.94 0.74 0.6 1.0 O O9 1 0.44 0.38 0.78 1.0 O O10 1 0.55 0.6 0.24 1.0 O O11 1 0.06 0.24 0.43 1.0 O O12 1 0.09 0.06 0.76 1.0 O O13 1 0.65 0.26 0.12 1.0 O O14 1 0.91 0.92 0.27 1.0 O O15 1 0.34 0.72 0.91 1.0
Mn Mn 1 3.8 Mn 1 4.0 2 114 Mn 3 3.8 2 34 1 180 Zn 2 2.9 1 55 4 151 Zn 3 2.9 4 55 1 -151 Zn 2 2.8 4 57 5 -154 Zn 3 2.8 1 57 6 154 O 6 2.1 4 39 3 35 O 1 2.1 8 38 3 -40 O 4 2.1 7 38 2 40 O 5 2.1 1 39 2 -35 O 1 2.2 10 86 12 -100 O 5 2.0 2 48 12 -139 O 4 2.2 11 86 9 100 O 6 2.0 3 48 9 139
Mn Mn Mn Mn Zn Zn Zn Zn O O O O O O O O 3.13 8.17 8.82 88 74 88
Mn Mn Mn Mn Zn Zn Zn Zn O O O O O O O O 0 12 o o o 0 11 o o o 0 11 + o o 0 9 o o o 1 13 - o o 1 13 o o o 1 11 o o o 1 10 - o o 1 10 o o o 2 9 o o o 2 9 + o o 2 15 o o o 2 15 + o o 2 8 o o o 3 10 o o o 3 8 - o o 3 8 o o o 3 14 o o o 4 14 - - o 4 14 o - o 4 11 o o o 4 13 o o o 5 15 o o o 5 12 o + o 5 12 + + o 5 8 o o o 6 10 - o o 6 10 o o o 6 14 - o o 6 15 o o - 7 9 o o o 7 9 + o o 7 13 o o + 7 12 + o o
3.1 8.2 8.8 88 74 88 Mn 0.44 0.24 0.59 Mn 0.07 0.40 0.23 Mn 0.93 0.58 0.80 Mn 0.55 0.74 0.44 Zn 0.39 0.07 0.27 Zn 0.60 0.91 0.76 Zn 0.12 0.74 0.13 Zn 0.87 0.24 0.90 O 0.94 0.74 0.60 O 0.44 0.38 0.78 O 0.55 0.60 0.24 O 0.06 0.24 0.43 O 0.09 0.06 0.76 O 0.65 0.26 0.12 O 0.91 0.92 0.27 O 0.34 0.72 0.91
mb-mp-gap-000426
P-1 O (2i) [Mn][Mn][Zn]O[Zn] O (2i) [Mn][Zn]O[Mn].[Mn] O (2i) [Mn][Zn]O[Zn].[Zn] Mn (2i) [O][Mn]([O])([O])([O])[O] Mn (2i) [O][Mn]([O])([O])[O] Zn (2i) [O][Zn]([O])([O])[O] Zn (2i) [O][Zn]([O])([O])[O] O (2i) [Zn][Mn][Mn][Zn]1O[Mn]1
Bi12O24Zn6
Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O O O O O O O
data_Zn(BiO2)2 _symmetry_space_group_name_H-M P1 _cell_length_a 6.77 _cell_length_b 6.79 _cell_length_c 16.53 _cell_angle_alpha 87.53 _cell_angle_beta 87.63 _cell_angle_gamma 62.73 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(BiO2)2 _chemical_formula_sum 'Zn6 Bi12 O24' _cell_volume 674.02 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.14 0.65 0.34 1.0 Zn Zn1 1 0.32 0.82 0.2 1.0 Zn Zn2 1 0.65 0.15 0.81 1.0 Zn Zn3 1 0.84 0.34 0.66 1.0 Zn Zn4 1 0.85 0.35 0.04 1.0 Zn Zn5 1 1.0 0.5 0.5 1.0 Bi Bi6 1 0.0 0.0 0.5 1.0 Bi Bi7 1 0.14 0.63 0.96 1.0 Bi Bi8 1 0.14 0.16 0.83 1.0 Bi Bi9 1 0.17 0.67 0.72 1.0 Bi Bi10 1 0.33 0.34 0.16 1.0 Bi Bi11 1 0.49 0.99 0.62 1.0 Bi Bi12 1 0.5 0.51 0.5 1.0 Bi Bi13 1 0.51 0.01 1.0 1.0 Bi Bi14 1 0.52 0.02 0.37 1.0 Bi Bi15 1 0.66 0.65 0.83 1.0 Bi Bi16 1 0.83 0.33 0.29 1.0 Bi Bi17 1 0.84 0.83 0.17 1.0 O O18 1 0.02 0.52 0.25 1.0 O O19 1 0.03 0.95 0.26 1.0 O O20 1 0.11 0.21 0.58 1.0 O O21 1 0.17 0.22 0.08 1.0 O O22 1 0.17 0.67 0.59 1.0 O O23 1 0.2 0.7 0.1 1.0 O O24 1 0.28 0.39 0.43 1.0 O O25 1 0.31 0.81 0.91 1.0 O O26 1 0.35 0.85 0.42 1.0 O O27 1 0.37 0.3 0.9 1.0 O O28 1 0.45 0.53 0.26 1.0 O O29 1 0.48 0.98 0.24 1.0 O O30 1 0.5 0.0 0.75 1.0 O O31 1 0.55 0.46 0.75 1.0 O O32 1 0.67 0.17 0.58 1.0 O O33 1 0.67 0.17 0.07 1.0 O O34 1 0.72 0.61 0.58 1.0 O O35 1 0.72 0.67 0.08 1.0 O O36 1 0.81 0.87 0.9 1.0 O O37 1 0.83 0.33 0.42 1.0 O O38 1 0.86 0.36 0.92 1.0 O O39 1 0.87 0.79 0.42 1.0 O O40 1 0.95 0.06 0.75 1.0 O O41 1 0.98 0.48 0.75 1.0
data_Zn(BiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79 _cell_length_b 7.05 _cell_length_c 20.72 _cell_angle_alpha 59.12 _cell_angle_beta 57.32 _cell_angle_gamma 58.48 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(BiO2)2 _chemical_formula_sum 'Zn6 Bi12 O24' _cell_volume 674.02 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.15 0.11 0.04 1.0 Zn Zn1 1 0.46 0.52 0.34 1.0 Zn Zn2 1 0.95 0.48 0.2 1.0 Zn Zn3 1 0.51 0.5 0.66 1.0 Zn Zn4 1 1.0 0.5 0.5 1.0 Zn Zn5 1 0.99 0.54 0.81 1.0 Bi Bi6 1 0.51 0.99 0.17 1.0 Bi Bi7 1 0.17 0.11 0.37 1.0 Bi Bi8 1 0.52 0.49 1.0 1.0 Bi Bi9 1 0.51 0.5 0.16 1.0 Bi Bi10 1 0.51 0.0 0.5 1.0 Bi Bi11 1 0.12 0.11 0.72 1.0 Bi Bi12 1 0.5 0.5 0.5 1.0 Bi Bi13 1 0.47 0.02 0.83 1.0 Bi Bi14 1 0.87 0.89 0.29 1.0 Bi Bi15 1 0.47 0.51 0.83 1.0 Bi Bi16 1 0.86 0.9 0.62 1.0 Bi Bi17 1 0.81 0.9 0.96 1.0 O O18 1 0.31 0.2 0.08 1.0 O O19 1 0.22 0.28 0.24 1.0 O O20 1 0.31 0.75 0.08 1.0 O O21 1 0.77 0.26 0.07 1.0 O O22 1 0.24 0.3 0.43 1.0 O O23 1 0.28 0.73 0.25 1.0 O O24 1 0.25 0.24 0.59 1.0 O O25 1 0.72 0.29 0.26 1.0 O O26 1 0.24 0.71 0.42 1.0 O O27 1 0.79 0.7 0.1 1.0 O O28 1 0.77 0.23 0.42 1.0 O O29 1 0.71 0.71 0.26 1.0 O O30 1 0.26 0.3 0.75 1.0 O O31 1 0.26 0.75 0.58 1.0 O O32 1 0.74 0.31 0.58 1.0 O O33 1 0.26 0.71 0.75 1.0 O O34 1 0.3 0.22 0.92 1.0 O O35 1 0.74 0.75 0.42 1.0 O O36 1 0.71 0.27 0.75 1.0 O O37 1 0.75 0.7 0.58 1.0 O O38 1 0.21 0.77 0.91 1.0 O O39 1 0.78 0.29 0.9 1.0 O O40 1 0.75 0.75 0.75 1.0 O O41 1 0.78 0.73 0.9 1.0
Zn Zn 1 9.4 Zn 2 3.0 1 81 Zn 2 6.9 3 112 1 164 Zn 4 3.2 2 63 3 4 Zn 4 5.7 5 89 2 -176 Bi 3 3.3 2 66 5 -110 Bi 2 3.9 3 110 7 113 Bi 6 3.5 4 95 5 -175 Bi 3 3.3 7 64 2 75 Bi 2 3.5 8 64 3 -104 Bi 11 4.1 4 43 5 170 Bi 5 3.4 4 63 2 -1 Bi 4 3.4 12 60 5 -115 Bi 3 3.8 7 67 13 -47 Bi 4 3.4 6 34 14 53 Bi 6 3.8 4 44 5 54 Bi 9 3.9 6 72 16 -144 O 1 2.0 10 7 8 -97 O 8 2.3 10 37 19 -18 O 10 2.3 20 89 19 53 O 10 2.5 21 86 19 44 O 2 2.1 11 43 8 34 O 2 2.1 7 43 10 -51 O 12 2.2 11 29 13 33 O 3 2.1 2 47 10 -54 O 2 2.1 13 44 23 86 O 3 2.1 10 45 7 -53 O 11 2.4 13 43 2 66 O 3 2.1 2 46 15 -17 O 4 2.2 14 42 12 26 O 13 2.4 4 45 31 89 O 4 2.1 5 42 13 48 O 4 2.2 16 43 31 83 O 16 2.2 14 40 31 112 O 15 2.2 13 29 5 -35 O 4 2.2 14 44 16 53 O 5 2.1 4 41 17 -19 O 16 2.4 9 50 35 102 O 6 2.2 9 43 16 -56 O 6 2.1 17 27 16 -35 O 6 2.2 18 18 9 33
Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O O O O O O O 6.79 7.05 20.72 59 57 58
Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O O O O O O O 0 21 - o o 0 20 o - o 0 34 o o - 0 18 o o o 1 22 o o o 1 23 o o o 1 26 o o o 1 25 o o o 1 29 o o o 2 25 o o o 2 27 o o o 2 29 o o o 2 19 + o o 3 30 o o o 3 31 o o o 3 33 o o o 3 32 o o o 3 36 o o o 3 37 o o o 4 32 o o o 4 35 o o o 4 37 o o o 4 22 + o o 4 24 + o o 4 26 + o o 5 39 o o o 5 40 o o o 5 41 o o o 5 30 + o o 5 33 + o o 6 23 o o o 6 18 o + o 6 19 o + o 6 27 o o o 6 29 o o o 6 21 o + o 7 26 o - o 7 28 - o o 7 19 o o o 7 22 o o o 8 18 o o + 8 38 o o o 8 20 o o + 8 39 o o o 8 21 o o + 8 41 o o o 9 19 o o o 9 20 o o o 9 23 o o o 9 21 o o o 9 25 o o o 9 27 o o o 10 31 o - o 10 22 o o o 10 24 o o o 10 35 o - o 10 37 o - o 10 28 o o o 11 33 o - o 11 36 - o o 11 24 o o o 11 30 o o o 12 24 o o o 12 26 o o o 12 31 o o o 12 28 o o o 12 32 o o o 12 35 o o o 13 38 o - o 13 30 o o o 13 34 o o o 13 40 o - o 13 41 o - o 13 36 o o o 14 29 o o o 14 35 o o o 14 25 o + o 14 23 + o o 15 34 o o o 15 33 o o o 15 38 o o o 15 36 o o o 15 39 o o o 15 40 o o o 16 37 o o o 16 40 o o o 16 31 + o o 16 32 o + o 17 41 o o o 17 27 o o + 17 38 + o o 17 39 o + o
6.8 7.1 20.7 59 57 58 Zn 0.15 0.11 0.04 Zn 0.46 0.52 0.34 Zn 0.95 0.48 0.20 Zn 0.51 0.50 0.66 Zn 1.00 0.50 0.50 Zn 0.99 0.54 0.81 Bi 0.51 0.99 0.17 Bi 0.17 0.11 0.37 Bi 0.52 0.49 1.00 Bi 0.51 0.50 0.16 Bi 0.51 0.00 0.50 Bi 0.12 0.11 0.72 Bi 0.50 0.50 0.50 Bi 0.47 0.02 0.83 Bi 0.87 0.89 0.29 Bi 0.47 0.51 0.83 Bi 0.86 0.90 0.62 Bi 0.81 0.90 0.96 O 0.31 0.20 0.08 O 0.22 0.28 0.24 O 0.31 0.75 0.08 O 0.77 0.26 0.07 O 0.24 0.30 0.43 O 0.28 0.73 0.25 O 0.25 0.24 0.59 O 0.72 0.29 0.26 O 0.24 0.71 0.42 O 0.79 0.70 0.10 O 0.77 0.23 0.42 O 0.71 0.71 0.26 O 0.26 0.30 0.75 O 0.26 0.75 0.58 O 0.74 0.31 0.58 O 0.26 0.71 0.75 O 0.30 0.22 0.92 O 0.74 0.75 0.42 O 0.71 0.27 0.75 O 0.75 0.70 0.58 O 0.21 0.77 0.91 O 0.78 0.29 0.90 O 0.75 0.75 0.75 O 0.78 0.73 0.90
mb-mp-gap-000434
P1 O (1a) [Bi]O[Bi].[Bi].[Bi] O (1a) [Bi]O[Bi].[Zn].[Bi] O (1a) [Bi]O[Bi].[Zn].[Bi] O (1a) [Bi]O[Bi].[Zn].[Bi] O (1a) [Bi]O[Bi].[Zn].[Bi] Bi (1a) [O][Bi]([O])[O].[O] Bi (1a) [O][Bi]([O])[O].[O] Bi (1a) [O][Bi]([O])[O].[O] Bi (1a) [O][Bi]([O])[O].[O] Bi (1a) [O][Bi]([O])[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Bi (1a) [O][Bi]([O])[O].[O].[O].[O] Zn (1a) [O][Zn]([O])([O])([O])[O] Zn (1a) [O][Zn]([O])([O])([O])[O].[O] Zn (1a) [O][Zn]([O])([O])([O])[O].[O] Zn (1a) [O][Zn]([O])([O])[O] Zn (1a) [O][Zn]([O])([O])[O] Zn (1a) [O][Zn]([O])([O])[O].[O].[O] O (1a) [Zn]O[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Bi].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi] O (1a) [Zn]O[Zn].[Bi].[Bi]
Al2F30Sn6
Al Al Sn Sn Sn Sn Sn Sn F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
data_AlSn3F15 _symmetry_space_group_name_H-M P2_1/m _cell_length_a 5.85 _cell_length_b 10.13 _cell_length_c 10.07 _cell_angle_alpha 90.0 _cell_angle_beta 105.88 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 11 _chemical_formula_structural AlSn3F15 _chemical_formula_sum 'Al2 Sn6 F30' _cell_volume 573.93 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z' 4 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 2 0.46 0.75 0.24 1.0 Sn Sn1 4 0.02 0.05 0.17 1.0 Sn Sn2 2 0.0 0.0 0.5 1.0 F F3 4 0.1 0.09 0.7 1.0 F F4 4 0.13 0.09 0.99 1.0 F F5 4 0.17 0.1 0.37 1.0 F F6 4 0.27 0.61 0.55 1.0 F F7 4 0.29 0.6 0.21 1.0 F F8 4 0.3 0.62 0.87 1.0 F F9 2 0.14 0.25 0.17 1.0 F F10 2 0.39 0.25 0.6 1.0 F F11 2 0.42 0.25 0.89 1.0
data_AlSn3F15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.07 _cell_length_b 5.85 _cell_length_c 10.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 105.88 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSn3F15 _chemical_formula_sum 'Al2 Sn6 F30' _cell_volume 573.93 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.9 0.46 0.25 1.0 Al Al1 1 0.43 0.54 0.75 1.0 Sn Sn2 1 0.17 0.0 0.5 1.0 Sn Sn3 1 0.5 0.98 0.45 1.0 Sn Sn4 1 0.83 0.02 0.55 1.0 Sn Sn5 1 0.17 0.0 0.0 1.0 Sn Sn6 1 0.5 0.98 0.05 1.0 Sn Sn7 1 0.83 0.02 0.95 1.0 F F8 1 0.07 0.61 0.25 1.0 F F9 1 0.49 0.86 0.25 1.0 F F10 1 0.77 0.58 0.25 1.0 F F11 1 0.27 0.39 0.75 1.0 F F12 1 0.56 0.42 0.75 1.0 F F13 1 0.84 0.14 0.75 1.0 F F14 1 0.04 0.17 0.6 1.0 F F15 1 0.37 0.1 0.59 1.0 F F16 1 0.66 0.13 0.59 1.0 F F17 1 0.29 0.83 0.4 1.0 F F18 1 0.68 0.87 0.41 1.0 F F19 1 0.97 0.9 0.41 1.0 F F20 1 0.11 0.73 0.89 1.0 F F21 1 0.46 0.71 0.9 1.0 F F22 1 0.8 0.7 0.88 1.0 F F23 1 0.22 0.27 0.11 1.0 F F24 1 0.54 0.3 0.12 1.0 F F25 1 0.88 0.29 0.1 1.0 F F26 1 0.22 0.27 0.39 1.0 F F27 1 0.54 0.3 0.38 1.0 F F28 1 0.88 0.29 0.4 1.0 F F29 1 0.11 0.73 0.61 1.0 F F30 1 0.46 0.71 0.6 1.0 F F31 1 0.8 0.7 0.62 1.0 F F32 1 0.04 0.17 0.9 1.0 F F33 1 0.37 0.1 0.91 1.0 F F34 1 0.66 0.13 0.91 1.0 F F35 1 0.29 0.83 0.1 1.0 F F36 1 0.68 0.87 0.09 1.0 F F37 1 0.97 0.9 0.09 1.0
Al Al 1 7.0 Sn 2 4.4 1 80 Sn 2 3.9 3 89 1 59 Sn 1 3.9 2 59 3 -85 Sn 3 5.1 4 85 1 -69 Sn 4 4.0 6 52 1 82 Sn 5 4.0 2 71 1 148 F 3 4.7 6 58 4 48 F 4 2.1 7 18 9 73 F 1 1.6 10 0 4 105 F 2 1.7 3 44 4 119 F 2 1.6 12 123 5 -22 F 5 2.1 8 18 13 45 F 3 2.1 12 54 2 -151 F 3 2.1 12 55 13 8 F 5 2.1 14 71 13 -11 F 4 2.1 10 72 9 0 F 4 2.1 10 71 11 11 F 11 2.8 19 63 1 -29 F 12 3.2 2 104 15 -117 F 2 1.8 13 104 12 120 F 13 2.8 22 77 14 -29 F 6 1.9 9 28 10 12 F 11 2.8 24 24 10 -156 F 1 1.8 11 104 25 30 F 3 1.9 15 88 24 25 F 25 2.7 17 20 16 38 F 1 1.8 5 6 11 77 F 18 2.8 21 19 15 60 F 2 1.8 4 6 13 -77 F 23 2.7 19 20 20 -38 F 12 2.7 15 66 21 60 F 12 2.7 13 60 2 -136 F 8 2.1 14 71 13 11 F 7 2.1 10 72 9 0 F 7 2.1 10 71 11 -11 F 11 2.8 37 63 1 29
Al Al Sn Sn Sn Sn Sn Sn F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 10.07 5.85 10.13 90 90 105
Al Al Sn Sn Sn Sn Sn Sn F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 10 o o o 0 25 o o o 0 28 o o o 0 8 + o o 1 11 o o o 1 30 o o o 1 21 o o o 1 12 o o o 2 19 - - o 2 29 o - o 2 14 o o o 2 17 o - o 2 26 o o o 2 15 o o o 3 17 o o o 3 30 o o o 3 27 o + o 3 15 o + o 3 18 o o o 3 9 o o o 3 16 o + o 4 18 o - o 4 16 o o o 4 13 o o o 4 19 o - o 4 31 o - o 4 28 o o o 4 14 + o o 5 20 o - - 5 37 - - o 5 32 o o - 5 35 o - o 5 33 o o - 5 23 o o o 6 21 o o - 6 35 o o o 6 33 o + - 6 24 o + o 6 36 o o o 6 9 o o o 6 34 o + - 7 36 o - + 7 34 o o o 7 13 o o o 7 22 o - o 7 37 o - + 7 32 + o o 7 25 o o + 9 35 o o o 9 17 o o o 9 36 o o o 9 18 o o o 13 16 o o o 13 34 o o o 13 14 + o o 13 32 + o o 14 19 - - o 15 17 o - o 15 30 o - o 15 27 o o o 16 18 o - o 19 31 o o o 19 28 o + o 21 33 o + o 22 37 o o + 24 33 o o - 25 37 o - o 32 37 - - + 33 35 o - + 34 36 o - +
10.1 5.8 10.1 90 90 105 Al 0.90 0.46 0.25 Al 0.43 0.54 0.75 Sn 0.17 0.00 0.50 Sn 0.50 0.98 0.45 Sn 0.83 0.02 0.55 Sn 0.17 0.00 0.00 Sn 0.50 0.98 0.05 Sn 0.83 0.02 0.95 F 0.07 0.61 0.25 F 0.49 0.86 0.25 F 0.77 0.58 0.25 F 0.27 0.39 0.75 F 0.56 0.42 0.75 F 0.84 0.14 0.75 F 0.04 0.17 0.60 F 0.37 0.10 0.59 F 0.66 0.13 0.59 F 0.29 0.83 0.40 F 0.68 0.87 0.41 F 0.97 0.90 0.41 F 0.11 0.73 0.89 F 0.46 0.71 0.90 F 0.80 0.70 0.88 F 0.22 0.27 0.11 F 0.54 0.30 0.12 F 0.88 0.29 0.10 F 0.22 0.27 0.39 F 0.54 0.30 0.38 F 0.88 0.29 0.40 F 0.11 0.73 0.61 F 0.46 0.71 0.60 F 0.80 0.70 0.62 F 0.04 0.17 0.90 F 0.37 0.10 0.91 F 0.66 0.13 0.91 F 0.29 0.83 0.10 F 0.68 0.87 0.09 F 0.97 0.90 0.09
mb-mp-gap-000437
P2_1/m Sn (2c) F[Sn](F)(F)F.[F].[F] F (2e) F[Al] F (2e) F[Al] Al (2e) F[Al](F)(F)F F (2e) F[Sn](F)(F)F.F[Sn](F)F F (4f) F[Al].[Sn] F (4f) F[Sn] F (4f) F[Sn] F (4f) F[Sn](F)(F)F.F[Sn](F)F.[F] F (4f) F[Sn](F)(F)F.F[Sn](F)F.[F].[F] Sn (4f) F[Sn](F)(F)F.[F].[F].[F] F (4f) F[Sn](F)F.F[Sn](F)F.[F]
Ba2Cu8O14Y2
Ba Ba Y Y Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O
data_BaYCu4O7 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.46 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 186 _chemical_formula_structural BaYCu4O7 _chemical_formula_sum 'Ba2 Y2 Cu8 O14' _cell_volume 360.64 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'x-y, x, z+1/2' 3 '-y, x-y, z' 4 '-x, -y, z+1/2' 5 '-x+y, -x, z' 6 'y, -x+y, z+1/2' 7 'y, x, z+1/2' 8 'x, x-y, z' 9 'x-y, -y, z+1/2' 10 '-y, -x, z' 11 '-x, -x+y, z+1/2' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 2 0.33 0.67 0.98 1.0 Y Y1 2 0.33 0.67 0.38 1.0 Cu Cu2 6 0.17 0.34 0.69 1.0 Cu Cu3 2 0.0 0.0 0.44 1.0 O O4 6 0.02 0.51 0.76 1.0 O O5 6 0.16 0.84 0.51 1.0 O O6 2 0.0 0.0 0.25 1.0
data_BaYCu4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.46 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYCu4O7 _chemical_formula_sum 'Ba2 Y2 Cu8 O14' _cell_volume 360.64 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.67 0.33 0.48 1.0 Ba Ba1 1 0.33 0.67 0.98 1.0 Y Y2 1 0.67 0.33 0.88 1.0 Y Y3 1 0.33 0.67 0.38 1.0 Cu Cu4 1 0.83 0.17 0.19 1.0 Cu Cu5 1 0.66 0.83 0.69 1.0 Cu Cu6 1 0.17 0.34 0.69 1.0 Cu Cu7 1 0.83 0.66 0.19 1.0 Cu Cu8 1 0.34 0.17 0.19 1.0 Cu Cu9 1 0.17 0.83 0.69 1.0 Cu Cu10 1 0.0 0.0 0.44 1.0 Cu Cu11 1 0.0 0.0 0.94 1.0 O O12 1 0.84 0.16 0.01 1.0 O O13 1 0.67 0.84 0.51 1.0 O O14 1 0.16 0.33 0.51 1.0 O O15 1 0.84 0.67 0.01 1.0 O O16 1 0.33 0.16 0.01 1.0 O O17 1 0.16 0.84 0.51 1.0 O O18 1 0.0 0.0 0.75 1.0 O O19 1 0.0 0.0 0.25 1.0 O O20 1 0.51 0.49 0.26 1.0 O O21 1 0.02 0.51 0.76 1.0 O O22 1 0.49 0.98 0.76 1.0 O O23 1 0.51 0.02 0.26 1.0 O O24 1 0.49 0.51 0.76 1.0 O O25 1 0.98 0.49 0.26 1.0
Ba Ba 1 6.4 Y 2 3.8 1 38 Y 1 3.8 2 72 3 180 Cu 1 3.6 4 104 3 -180 Cu 2 3.6 4 30 3 60 Cu 6 3.1 2 64 4 -34 Cu 5 3.1 1 64 4 34 Cu 8 3.1 5 60 1 -74 Cu 7 3.1 6 60 2 74 Cu 7 3.2 9 30 1 -130 Cu 7 3.2 2 65 3 72 O 5 1.9 8 91 9 91 O 6 1.9 4 30 1 71 O 7 1.9 11 34 4 0 O 8 1.9 13 60 5 180 O 9 1.9 16 60 13 -74 O 10 1.9 4 30 15 -132 O 12 1.9 7 35 15 0 O 11 1.9 9 35 17 0 O 8 1.9 9 36 4 8 O 10 1.9 7 36 2 -62 O 6 1.9 10 36 2 -62 O 9 1.9 5 36 1 -62 O 6 1.9 7 36 3 -8 O 8 1.9 5 36 1 62
Ba Ba Y Y Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O 6.31 6.31 10.46 90 90 120
Ba Ba Y Y Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O 0 10 o o o 0 10 + o o 0 10 + + o 0 8 o o o 0 14 o o o 0 14 + o o 0 17 o - o 0 17 + o o 0 20 o o o 0 24 o o o 0 13 o o o 0 13 o - o 0 23 o o o 0 4 o o o 0 22 o - o 0 25 o o o 0 7 o o o 0 21 + o o 1 21 o o o 1 6 o o o 1 25 - o + 1 12 - o + 1 12 o + + 1 11 o + o 1 11 o o o 1 11 + + o 1 9 o o o 1 16 o + + 1 16 o o + 1 15 - o + 1 15 o o + 1 24 o o o 1 20 o o + 1 22 o o o 1 5 o o o 1 23 o + + 2 16 o o + 2 24 o o o 2 22 o - o 2 12 o o + 2 21 + o o 2 15 o o + 3 25 - o o 3 17 o o o 3 20 o o o 3 14 o o o 3 23 o + o 3 13 o o o 4 23 o o o 4 25 o o o 4 12 o o o 4 19 + o o 5 24 o o o 5 22 o o o 5 13 o o o 5 18 + + o 6 21 o o o 6 14 o o o 6 18 o o o 6 24 o o o 7 20 o o o 7 15 o o o 7 19 + + o 7 25 o o o 8 16 o o o 8 19 o o o 8 23 o o o 8 20 o o o 9 17 o o o 9 18 o + o 9 21 o o o 9 22 o o o 10 13 - - o 10 17 o - o 10 19 o o o 10 14 o o o 11 12 - o + 11 15 - - + 11 18 o o o 11 16 o o +
6.3 6.3 10.5 90 90 120 Ba 0.67 0.33 0.48 Ba 0.33 0.67 0.98 Y 0.67 0.33 0.88 Y 0.33 0.67 0.38 Cu 0.83 0.17 0.19 Cu 0.66 0.83 0.69 Cu 0.17 0.34 0.69 Cu 0.83 0.66 0.19 Cu 0.34 0.17 0.19 Cu 0.17 0.83 0.69 Cu 0.00 0.00 0.44 Cu 0.00 0.00 0.94 O 0.84 0.16 0.01 O 0.67 0.84 0.51 O 0.16 0.33 0.51 O 0.84 0.67 0.01 O 0.33 0.16 0.01 O 0.16 0.84 0.51 O 0.00 0.00 0.75 O 0.00 0.00 0.25 O 0.51 0.49 0.26 O 0.02 0.51 0.76 O 0.49 0.98 0.76 O 0.51 0.02 0.26 O 0.49 0.51 0.76 O 0.98 0.49 0.26
mb-mp-gap-000440
P6_3mc O (2a) [Cu]O[Cu].[Cu].[Cu] Cu (2a) [O][Cu]([O])([O])[O] Ba (2b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] Y (2b) [O][Y]([O])([O])([O])([O])[O] O (6c) [Cu]O[Cu].[Y] O (6c) [Cu]O[Cu].[Y] Cu (6c) [O][Cu]([O])([O])[O]
CuGeMn2
Mn Mn Cu Ge
data_Mn2CuGe _symmetry_space_group_name_H-M F-43m _cell_length_a 5.95 _cell_length_b 5.95 _cell_length_c 5.95 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural Mn2CuGe _chemical_formula_sum 'Mn8 Cu4 Ge4' _cell_volume 211.15 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' 25 'x+1/2, y+1/2, z' 26 'y+1/2, -x+1/2, -z' 27 '-x+1/2, -y+1/2, z' 28 '-y+1/2, x+1/2, -z' 29 'x+1/2, -y+1/2, -z' 30 'y+1/2, x+1/2, z' 31 '-x+1/2, y+1/2, -z' 32 '-y+1/2, -x+1/2, z' 33 'z+1/2, x+1/2, y' 34 '-z+1/2, y+1/2, -x' 35 'z+1/2, -x+1/2, -y' 36 '-z+1/2, -y+1/2, x' 37 '-z+1/2, x+1/2, -y' 38 'z+1/2, y+1/2, x' 39 '-z+1/2, -x+1/2, y' 40 'z+1/2, -y+1/2, -x' 41 'y+1/2, z+1/2, x' 42 '-x+1/2, -z+1/2, y' 43 '-y+1/2, z+1/2, -x' 44 'x+1/2, -z+1/2, -y' 45 '-y+1/2, -z+1/2, x' 46 'x+1/2, z+1/2, y' 47 'y+1/2, -z+1/2, -x' 48 '-x+1/2, z+1/2, -y' 49 'x+1/2, y, z+1/2' 50 'y+1/2, -x, -z+1/2' 51 '-x+1/2, -y, z+1/2' 52 '-y+1/2, x, -z+1/2' 53 'x+1/2, -y, -z+1/2' 54 'y+1/2, x, z+1/2' 55 '-x+1/2, y, -z+1/2' 56 '-y+1/2, -x, z+1/2' 57 'z+1/2, x, y+1/2' 58 '-z+1/2, y, -x+1/2' 59 'z+1/2, -x, -y+1/2' 60 '-z+1/2, -y, x+1/2' 61 '-z+1/2, x, -y+1/2' 62 'z+1/2, y, x+1/2' 63 '-z+1/2, -x, y+1/2' 64 'z+1/2, -y, -x+1/2' 65 'y+1/2, z, x+1/2' 66 '-x+1/2, -z, y+1/2' 67 '-y+1/2, z, -x+1/2' 68 'x+1/2, -z, -y+1/2' 69 '-y+1/2, -z, x+1/2' 70 'x+1/2, z, y+1/2' 71 'y+1/2, -z, -x+1/2' 72 '-x+1/2, z, -y+1/2' 73 'x, y+1/2, z+1/2' 74 'y, -x+1/2, -z+1/2' 75 '-x, -y+1/2, z+1/2' 76 '-y, x+1/2, -z+1/2' 77 'x, -y+1/2, -z+1/2' 78 'y, x+1/2, z+1/2' 79 '-x, y+1/2, -z+1/2' 80 '-y, -x+1/2, z+1/2' 81 'z, x+1/2, y+1/2' 82 '-z, y+1/2, -x+1/2' 83 'z, -x+1/2, -y+1/2' 84 '-z, -y+1/2, x+1/2' 85 '-z, x+1/2, -y+1/2' 86 'z, y+1/2, x+1/2' 87 '-z, -x+1/2, y+1/2' 88 'z, -y+1/2, -x+1/2' 89 'y, z+1/2, x+1/2' 90 '-x, -z+1/2, y+1/2' 91 '-y, z+1/2, -x+1/2' 92 'x, -z+1/2, -y+1/2' 93 '-y, -z+1/2, x+1/2' 94 'x, z+1/2, y+1/2' 95 'y, -z+1/2, -x+1/2' 96 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 4 0.0 0.0 0.0 1.0 Mn Mn1 4 0.25 0.25 0.25 1.0 Cu Cu2 4 0.0 0.0 0.5 1.0 Ge Ge3 4 0.25 0.25 0.75 1.0
data_Mn2CuGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21 _cell_length_b 4.21 _cell_length_c 4.21 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CuGe _chemical_formula_sum 'Mn2 Cu1 Ge1' _cell_volume 52.79 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.0 0.0 0.0 1.0 Mn Mn1 1 0.75 0.75 0.75 1.0 Cu Cu2 1 0.5 0.5 0.5 1.0 Ge Ge3 1 0.25 0.25 0.25 1.0
Mn Mn 1 7.7 Cu 2 2.6 1 0 Ge 1 2.6 3 0 2 0
Mn Mn Cu Ge 4.21 4.21 4.21 60 60 60
Mn Mn Cu Ge 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o
4.2 4.2 4.2 59 59 59 Mn 0.00 0.00 0.00 Mn 0.75 0.75 0.75 Cu 0.50 0.50 0.50 Ge 0.25 0.25 0.25
mb-mp-gap-000451
F-43m Mn (1a) [Mn]1234567[Mn@]89[Cu@]%10%11[Mn@@]%123[Cu@]3%13[Mn@@]%141[Cu@@]9([Ge@@]15[Cu@]58[Mn@]82[Cu@]%141[Ge@]43[Cu@@]%128[Ge@]7%115)[Ge@]6%10%13 Cu (1b) [Mn]12[Mn@]34[Ge@@]56[Mn@@]71[Ge@@]18[Mn@@]92[Ge@@]24[Cu]4%10%115[Mn@@]53[Mn@@]36[Mn@@]74[Mn@@]48[Mn]19%10[Mn@@]25[Ge@]%1134 Mn (1c) [Mn]1234[Mn]56789%10[Cu]%11%12%134[Ge@@]41[Mn]1%14%157%12[Cu]7%12%165[Mn]5%179([Ge@@]3%11[Cu]3965[Ge@@]52[Cu]2841[Mn]%1035([Ge@]%15%122)[Ge@@]%16%179)[Ge@@]%13%147 Ge (1d) [Mn]1234[Mn@]56[Cu]7893[Mn@@]32[Cu]2%10%11%12[Mn@]%131[Cu]1%1445[Mn]45%1567[Mn@]69[Mn]7983%10[Ge@]%115[Mn]352%131[Mn@]%144[Cu]%15673[Mn@]%1295
O2Pd4
Pd Pd Pd Pd O O
data_Pd2O _symmetry_space_group_name_H-M Pn-3m _cell_length_a 4.54 _cell_length_b 4.54 _cell_length_c 4.54 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 224 _chemical_formula_structural Pd2O _chemical_formula_sum 'Pd4 O2' _cell_volume 93.72 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/2, x+1/2, z+1/2' 3 '-x, -y, z' 4 'y+1/2, -x+1/2, z+1/2' 5 'x, -y, -z' 6 '-y+1/2, -x+1/2, -z+1/2' 7 '-x, y, -z' 8 'y+1/2, x+1/2, -z+1/2' 9 'z, x, y' 10 'z+1/2, -y+1/2, x+1/2' 11 'z, -x, -y' 12 'z+1/2, y+1/2, -x+1/2' 13 '-z, x, -y' 14 '-z+1/2, -y+1/2, -x+1/2' 15 '-z, -x, y' 16 '-z+1/2, y+1/2, x+1/2' 17 'y, z, x' 18 'x+1/2, z+1/2, -y+1/2' 19 '-y, z, -x' 20 '-x+1/2, z+1/2, y+1/2' 21 '-y, -z, x' 22 '-x+1/2, -z+1/2, -y+1/2' 23 'y, -z, -x' 24 'x+1/2, -z+1/2, y+1/2' 25 '-x+1/2, -y+1/2, -z+1/2' 26 'y, -x, -z' 27 'x+1/2, y+1/2, -z+1/2' 28 '-y, x, -z' 29 '-x+1/2, y+1/2, z+1/2' 30 'y, x, z' 31 'x+1/2, -y+1/2, z+1/2' 32 '-y, -x, z' 33 '-z+1/2, -x+1/2, -y+1/2' 34 '-z, y, -x' 35 '-z+1/2, x+1/2, y+1/2' 36 '-z, -y, x' 37 'z+1/2, -x+1/2, y+1/2' 38 'z, y, x' 39 'z+1/2, x+1/2, -y+1/2' 40 'z, -y, -x' 41 '-y+1/2, -z+1/2, -x+1/2' 42 '-x, -z, y' 43 'y+1/2, -z+1/2, x+1/2' 44 'x, -z, -y' 45 'y+1/2, z+1/2, -x+1/2' 46 'x, z, y' 47 '-y+1/2, z+1/2, x+1/2' 48 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 4 0.25 0.25 0.75 1.0 O O1 2 0.0 0.0 0.0 1.0
data_Pd2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54 _cell_length_b 4.54 _cell_length_c 4.54 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd2O _chemical_formula_sum 'Pd4 O2' _cell_volume 93.72 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd2 1 0.5 0.5 0.0 1.0 Pd Pd3 1 0.0 0.5 0.5 1.0 Pd Pd4 1 0.5 0.0 0.5 1.0 Pd Pd5 1 0.0 0.0 0.0 1.0 O O0 1 0.25 0.25 0.25 1.0 O O1 1 0.75 0.75 0.75 1.0
Pd Pd 1 3.2 Pd 1 3.2 2 60 Pd 1 3.2 2 60 3 71 O 3 2.0 1 35 2 35 O 1 3.8 2 65 3 -74
Pd Pd Pd Pd O O 4.54 4.54 4.54 90 90 90
Pd Pd Pd Pd O O 0 4 o o o 0 5 o o - 1 5 - o o 1 4 o o o 2 4 o o o 2 5 o - o 3 5 - - - 3 4 o o o
4.5 4.5 4.5 90 90 90 Pd 0.50 0.50 0.00 Pd 0.00 0.50 0.50 Pd 0.50 0.00 0.50 Pd 0.00 0.00 0.00 O 0.25 0.25 0.25 O 0.75 0.75 0.75
mb-mp-gap-000454
Pn-3m O (2a) [Pd]O[Pd].[Pd][Pd] Pd (4c) [O][Pd][O]
Cu4O10Sm4
Sm Sm Sm Sm Cu Cu Cu Cu O O O O O O O O O O
data_Sm2Cu2O5 _symmetry_space_group_name_H-M Ima2 _cell_length_a 15.62 _cell_length_b 5.57 _cell_length_c 5.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 46 _chemical_formula_structural Sm2Cu2O5 _chemical_formula_sum 'Sm8 Cu8 O20' _cell_volume 458.1 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x+1/2, y, z' 4 'x+1/2, -y, z' 5 'x+1/2, y+1/2, z+1/2' 6 '-x+1/2, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 8 0.11 0.52 0.0 1.0 Cu Cu1 4 0.0 0.0 0.01 1.0 Cu Cu2 4 0.25 0.03 0.98 1.0 O O3 8 0.02 0.24 0.76 1.0 O O4 8 0.13 0.57 0.54 1.0 O O5 4 0.25 0.09 0.58 1.0
data_Sm2Cu2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26 _cell_length_b 5.57 _cell_length_c 8.7 _cell_angle_alpha 108.67 _cell_angle_beta 107.6 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Cu2O5 _chemical_formula_sum 'Sm4 Cu4 O10' _cell_volume 229.05 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.62 0.13 0.23 1.0 Sm Sm1 1 0.39 0.87 0.77 1.0 Sm Sm2 1 0.12 0.6 0.23 1.0 Sm Sm3 1 0.89 0.4 0.77 1.0 Cu Cu4 1 0.01 0.0 0.0 1.0 Cu Cu5 1 0.51 0.5 0.0 1.0 Cu Cu6 1 0.23 0.22 0.5 1.0 Cu Cu7 1 0.73 0.78 0.5 1.0 O O8 1 0.24 0.24 0.96 1.0 O O9 1 0.27 0.76 0.04 1.0 O O10 1 0.74 0.23 0.96 1.0 O O11 1 0.77 0.77 0.04 1.0 O O12 1 0.18 0.21 0.27 1.0 O O13 1 0.91 0.79 0.73 1.0 O O14 1 0.68 0.56 0.27 1.0 O O15 1 0.41 0.44 0.73 1.0 O O16 1 0.83 0.16 0.5 1.0 O O17 1 0.33 0.84 0.5 1.0
Sm Sm 1 5.6 Sm 1 3.7 2 49 Sm 2 3.7 1 49 3 -180 Cu 1 3.1 3 56 4 133 Cu 3 3.2 1 55 5 -94 Cu 4 3.5 1 52 2 51 Cu 3 3.3 2 50 1 -51 O 7 4.0 4 73 2 -79 O 6 1.9 3 50 8 -105 O 4 2.5 9 31 7 -143 O 6 1.9 10 86 8 -82 O 7 1.9 5 17 3 -25 O 8 1.9 4 36 2 73 O 8 1.9 6 17 1 25 O 7 1.9 2 36 4 46 O 4 2.2 1 18 7 117 O 8 2.1 3 42 2 -22
Sm Sm Sm Sm Cu Cu Cu Cu O O O O O O O O O O 5.26 5.57 8.7 108 107 90
Sm Sm Sm Sm Cu Cu Cu Cu O O O O O O O O O O 0 9 o - o 0 8 o o - 0 12 o o o 0 11 o - o 0 14 o o o 0 10 o o - 0 16 o o o 1 17 o o o 1 9 o o + 1 13 - o o 1 8 o + o 1 11 o o + 1 15 o o o 1 10 o + o 2 10 - o - 2 14 - o o 2 11 - o o 2 8 o o - 2 12 o o o 2 9 o o o 2 17 o o o 3 16 o o o 3 10 o o o 3 13 o o o 3 11 o o + 3 15 o o o 3 8 + o o 3 9 + o + 4 13 - - - 4 11 - - o 4 10 - o - 4 9 o - o 4 8 o o - 4 12 o o o 5 15 o o - 5 8 o o - 5 9 o o o 5 10 o o - 5 11 o o o 5 14 o o o 6 12 o o o 6 16 - o o 6 17 o - o 6 15 o o o 7 14 o o o 7 17 o o o 7 16 o + o 7 13 o o o
5.3 5.6 8.7 108 107 90 Sm 0.62 0.13 0.23 Sm 0.39 0.87 0.77 Sm 0.12 0.60 0.23 Sm 0.89 0.40 0.77 Cu 0.01 0.00 0.00 Cu 0.51 0.50 0.00 Cu 0.23 0.22 0.50 Cu 0.73 0.78 0.50 O 0.24 0.24 0.96 O 0.27 0.76 0.04 O 0.74 0.23 0.96 O 0.77 0.77 0.04 O 0.18 0.21 0.27 O 0.91 0.79 0.73 O 0.68 0.56 0.27 O 0.41 0.44 0.73 O 0.83 0.16 0.50 O 0.33 0.84 0.50
mb-mp-gap-000463
Ima2 Cu (2a) [O][Cu]([O])([O])([O])([O])[O] O (2b) [Cu]O[Cu].[Sm][Sm] Cu (2b) [O][Cu]([O])([O])[O] O (4c) O1[Cu]2[Sm]3[Cu]1[Sm]23 O (4c) [Cu]O[Cu]1[Sm][Sm]1 Sm (4c) [O][Sm]([O])([O])([O])([O])[O].[O].[O]
Ag2La7Ni6O24Sm
La La La La La La La Sm Ni Ni Ni Ni Ni Ni Ag Ag O O O O O O O O O O O O O O O O O O O O O O O O
data_La7SmNi6(AgO12)2 _symmetry_space_group_name_H-M Amm2 _cell_length_a 7.87 _cell_length_b 11.01 _cell_length_c 11.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural La7SmNi6(AgO12)2 _chemical_formula_sum 'La14 Sm2 Ni12 Ag4 O48' _cell_volume 956.15 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 4 0.0 0.24 0.5 1.0 La La1 4 0.5 0.24 0.5 1.0 La La2 2 0.0 0.0 0.26 1.0 La La3 2 0.0 0.0 0.74 1.0 La La4 2 0.5 0.0 0.74 1.0 Sm Sm5 2 0.5 0.0 0.26 1.0 Ni Ni6 8 0.25 0.25 0.25 1.0 Ni Ni7 4 0.25 0.0 0.5 1.0 Ag Ag8 4 0.25 0.0 0.0 1.0 O O9 8 0.25 0.13 0.63 1.0 O O10 8 0.25 0.13 0.87 1.0 O O11 8 0.25 0.13 0.13 1.0 O O12 8 0.25 0.13 0.37 1.0 O O13 4 0.0 0.25 0.25 1.0 O O14 4 0.5 0.25 0.25 1.0 O O15 2 0.0 0.0 0.5 1.0 O O16 2 0.0 0.0 1.0 1.0 O O17 2 0.5 0.0 0.0 1.0 O O18 2 0.5 0.0 0.5 1.0
data_La7SmNi6(AgO12)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87 _cell_length_b 7.79 _cell_length_c 7.79 _cell_angle_alpha 89.89 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural La7SmNi6(AgO12)2 _chemical_formula_sum 'La7 Sm1 Ni6 Ag2 O24' _cell_volume 478.08 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25 0.26 0.26 1.0 La La1 1 0.25 0.26 0.74 1.0 La La2 1 0.25 0.74 0.26 1.0 La La3 1 0.25 0.74 0.74 1.0 La La4 1 0.75 0.26 0.74 1.0 La La5 1 0.75 0.74 0.26 1.0 La La6 1 0.75 0.74 0.74 1.0 Sm Sm7 1 0.75 0.26 0.26 1.0 Ni Ni8 1 1.0 0.0 0.5 1.0 Ni Ni9 1 1.0 0.5 0.0 1.0 Ni Ni10 1 1.0 0.5 0.5 1.0 Ni Ni11 1 0.5 0.0 0.5 1.0 Ni Ni12 1 0.5 0.5 0.0 1.0 Ni Ni13 1 0.5 0.5 0.5 1.0 Ag Ag14 1 1.0 0.0 0.0 1.0 Ag Ag15 1 0.5 0.0 0.0 1.0 O O16 1 0.25 1.0 1.0 1.0 O O17 1 0.25 0.0 0.5 1.0 O O18 1 0.25 0.5 0.0 1.0 O O19 1 0.25 0.5 0.5 1.0 O O20 1 0.75 0.0 0.0 1.0 O O21 1 0.75 0.0 0.5 1.0 O O22 1 0.75 0.5 0.0 1.0 O O23 1 0.75 0.5 0.5 1.0 O O24 1 1.0 0.26 0.0 1.0 O O25 1 1.0 0.24 0.5 1.0 O O26 1 1.0 0.74 0.0 1.0 O O27 1 1.0 0.76 0.5 1.0 O O28 1 0.5 0.26 0.0 1.0 O O29 1 0.5 0.24 0.5 1.0 O O30 1 0.5 0.74 0.0 1.0 O O31 1 0.5 0.76 0.5 1.0 O O32 1 1.0 0.0 0.26 1.0 O O33 1 1.0 0.0 0.74 1.0 O O34 1 1.0 0.5 0.24 1.0 O O35 1 1.0 0.5 0.76 1.0 O O36 1 0.5 0.0 0.26 1.0 O O37 1 0.5 0.0 0.74 1.0 O O38 1 0.5 0.5 0.24 1.0 O O39 1 0.5 0.5 0.76 1.0
La La 1 3.8 La 1 3.8 2 90 La 2 3.8 3 45 1 -180 La 2 3.9 1 90 4 -90 La 3 3.9 5 54 1 -121 La 5 3.8 6 45 4 -56 Sm 6 3.8 5 45 1 -56 Ni 8 3.4 5 56 6 136 Ni 8 3.4 6 56 9 -89 Ni 8 3.3 5 56 6 46 Ni 8 3.4 1 54 5 47 Ni 8 3.4 1 54 6 -47 Ni 8 3.3 6 56 5 46 Ag 8 3.5 10 69 9 -58 Ag 1 3.4 8 56 13 88 O 4 2.8 7 90 14 -180 O 12 2.0 1 54 2 61 O 13 2.0 1 54 3 -61 O 14 2.0 2 54 3 0 O 16 2.0 15 1 8 0 O 12 2.0 9 1 8 -7 O 13 2.0 10 1 8 7 O 11 2.0 14 1 8 0 O 10 1.8 15 1 23 48 O 9 1.9 11 1 22 41 O 10 1.9 23 90 6 -46 O 11 2.0 7 55 6 61 O 13 1.8 16 1 23 -48 O 12 1.9 14 1 22 -41 O 13 1.9 19 90 23 -121 O 14 2.0 7 55 6 -61 O 9 1.8 15 1 26 41 O 9 1.9 26 90 22 -90 O 10 1.9 11 1 25 48 O 11 2.0 7 55 5 -61 O 12 1.8 16 1 30 -41 O 12 1.9 30 90 18 -90 O 13 1.9 14 1 29 -48 O 14 2.0 7 55 5 61
La La La La La La La Sm Ni Ni Ni Ni Ni Ni Ag Ag O O O O O O O O O O O O O O O O O O O O O O O O 7.87 7.79 7.79 89 90 90
La La La La La La La Sm Ni Ni Ni Ni Ni Ni Ag Ag O O O O O O O O O O O O O O O O O O O O O O O O 0 32 - o o 0 25 - o o 0 34 - o o 0 24 - o o 0 16 o - - 0 36 o o o 0 29 o o o 0 17 o o o 0 38 o o o 0 28 o o o 0 18 o o o 0 19 o o o 1 33 - o o 1 25 - o o 1 24 - o + 1 35 - o o 1 37 o o o 1 29 o o o 1 17 o o o 1 16 o - o 1 19 o o o 1 28 o o + 1 18 o o + 1 39 o o o 2 34 - o o 2 26 - o o 2 32 - + o 2 27 - o o 2 38 o o o 2 30 o o o 2 18 o o o 2 19 o o o 2 16 o o - 2 36 o + o 2 17 o + o 2 31 o o o 3 26 - o + 3 35 - o o 3 33 - + o 3 27 - o o 3 19 o o o 3 30 o o + 3 18 o o + 3 39 o o o 3 37 o + o 3 17 o + o 3 31 o o o 3 16 o o o 4 37 o o o 4 29 o o o 4 28 o o + 4 39 o o o 4 33 o o o 4 25 o o o 4 21 o o o 4 20 o o + 4 23 o o o 4 24 o o + 4 22 o o + 4 35 o o o 5 38 o o o 5 30 o o o 5 36 o + o 5 31 o o o 5 34 o o o 5 26 o o o 5 22 o o o 5 23 o o o 5 20 o + o 5 32 o + o 5 21 o + o 5 27 o o o 6 30 o o + 6 39 o o o 6 37 o + o 6 31 o o o 6 23 o o o 6 26 o o + 6 22 o o + 6 35 o o o 6 33 o + o 6 21 o + o 6 27 o o o 6 20 o + + 7 36 o o o 7 29 o o o 7 38 o o o 7 28 o o o 7 20 o o o 7 32 o o o 7 25 o o o 7 21 o o o 7 34 o o o 7 24 o o o 7 22 o o o 7 23 o o o 8 32 o o o 8 25 o o o 8 21 o o o 8 27 o - o 8 33 o o o 8 17 + o o 9 34 o o o 9 24 o o o 9 22 o o o 9 35 o o - 9 18 + o o 9 26 o o o 10 34 o o o 10 25 o o o 10 23 o o o 10 19 + o o 10 35 o o o 10 27 o o o 11 31 o - o 11 37 o o o 11 17 o o o 11 36 o o o 11 29 o o o 11 21 o o o 12 39 o o - 12 30 o o o 12 18 o o o 12 38 o o o 12 28 o o o 12 22 o o o 13 39 o o o 13 31 o o o 13 19 o o o 13 38 o o o 13 29 o o o 13 23 o o o 14 26 o - o 14 33 o o - 14 32 o o o 14 24 o o o 14 20 o o o 14 16 + - - 15 16 o - - 15 30 o - o 15 37 o o - 15 36 o o o 15 28 o o o 15 20 o o o
7.9 7.8 7.8 89 90 90 La 0.25 0.26 0.26 La 0.25 0.26 0.74 La 0.25 0.74 0.26 La 0.25 0.74 0.74 La 0.75 0.26 0.74 La 0.75 0.74 0.26 La 0.75 0.74 0.74 Sm 0.75 0.26 0.26 Ni 1.00 0.00 0.50 Ni 1.00 0.50 0.00 Ni 1.00 0.50 0.50 Ni 0.50 0.00 0.50 Ni 0.50 0.50 0.00 Ni 0.50 0.50 0.50 Ag 1.00 0.00 0.00 Ag 0.50 0.00 0.00 O 0.25 1.00 1.00 O 0.25 0.00 0.50 O 0.25 0.50 0.00 O 0.25 0.50 0.50 O 0.75 0.00 0.00 O 0.75 0.00 0.50 O 0.75 0.50 0.00 O 0.75 0.50 0.50 O 1.00 0.26 0.00 O 1.00 0.24 0.50 O 1.00 0.74 0.00 O 1.00 0.76 0.50 O 0.50 0.26 0.00 O 0.50 0.24 0.50 O 0.50 0.74 0.00 O 0.50 0.76 0.50 O 1.00 0.00 0.26 O 1.00 0.00 0.74 O 1.00 0.50 0.24 O 1.00 0.50 0.76 O 0.50 0.00 0.26 O 0.50 0.00 0.74 O 0.50 0.50 0.24 O 0.50 0.50 0.76
mb-mp-gap-000464
Amm2 O (1a) O1[Ni]234[La@]56[Ni]781[La@@]2([La@]357)[La@]468 O (1a) [Ag]O[Ag] La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O] La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O] O (1b) O1[Ni]234[La@]56[Ni]781[La@@]2([La@]357)[Sm@]468 O (1b) [Ag]O[Ag] La (1b) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O] Sm (1b) [O][Sm]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O] Ag (2c) [O][Ag]([O])([O])([O])([O])[O] Ni (2c) [O][Ni]([O])([O])([O])([O])[O] O (2d) O1[Ni]234[La@]56[Ni]781[La@@]2([La@]357)[La@]468 La (2d) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O] O (2e) [La]1O[Ni]234O[La]O[Ni]5(O1)(O4)O[Sm](O2)(O3)O5 La (2e) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O] O (4f) [Ni]O[Ag] O (4f) [Ni]O[Ag] O (4f) [Ni]O[Ni] Ni (4f) [O][Ni]([O])([O])([O])([O])[O] O (4f) [O][Ni]O[Ni]