Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 17 | CIF stringlengths 763 1.71k | MACE_embds listlengths 1 144 | n_tokens int64 239 1.01k |
|---|---|---|---|---|
mp-1227569 | Ca2LaRuO6 | data_[Ca4La2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6537]
_cell_length_b [5.9037]
_cell_length_c [8.1679]
_cell_angle_alpha [89.4504]
_cell_angle_beta [89.6740]
_cell_angle_gamma [89.9149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2LaRuO6]
_chemical_formula_sum '[Ca4 La2 Ru2 O12]'
_cell_volume [272.6117]
_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
[
Ca Ca0 2 0.0132 0.0527 0.2465 1.0
Ca Ca1 1 0.0000 0.5000 0.0000 1.0
Ca Ca2 1 0.5000 0.0000 0.5000 1.0
La La3 2 0.4859 0.5593 0.2521 1.0
Ru Ru4 1 0.0000 0.5000 0.5000 1.0
Ru Ru5 1 0.5000 0.0000 0.0000 1.0
O O6 2 0.1046 0.5543 0.7292 1.0
O O7 2 0.1745 0.7782 0.4301 1.0
O O8 2 0.2189 0.8182 0.0601 1.0
O O9 2 0.2937 0.3251 0.4569 1.0
O O10 2 0.3307 0.2864 0.0581 1.0
O O11 2 0.3852 0.0426 0.7710 1.0
] | [
[
0.39990234375,
-0.0200042724609375,
-0.040008544921875,
-0.219970703125,
0.2099609375,
-0.07000732421875,
0.89013671875,
0.07000732421875,
-0.07000732421875,
-0.05999755859375,
-0.3701171875,
0.3798828125,
0.340087890625,
-0.1600341796875,
-0.2900390625,... | 702 |
mp-1184535 | GdHoIr2 | data_[Gd4Ho4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ho 1.2300 1.7500 1.0410
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8754]
_cell_length_b [6.8754]
_cell_length_c [6.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GdHoIr2]
_chemical_formula_sum '[Gd4 Ho4 Ir8]'
_cell_volume [325.0116]
_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
[
Gd Gd0 4 0.0000 0.0000 0.5000 1.0
Ho Ho1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.5498046875,
-0.04998779296875,
0,
-0.1300048828125,
0.1400146484375,
-0.0999755859375,
1.1201171875,
0.04998779296875,
-0.029998779296875,
0.05999755859375,
-0.320068359375,
0.22998046875,
0.280029296875,
-0.0200042724609375,
-0.1300048828125,
-0.1... | 372 |
mp-675179 | Ba3Bi2F12 | data_[Ba3Bi2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4043]
_cell_length_b [4.4531]
_cell_length_c [17.8417]
_cell_angle_alpha [91.4057]
_cell_angle_beta [95.0131]
_cell_angle_gamma [119.1064]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3Bi2F12]
_chemical_formula_sum '[Ba3 Bi2 F12]'
_cell_volume [303.6583]
_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 0.0881 0.9854 0.0058 1.0
Ba Ba1 1 0.6633 0.8160 0.4167 1.0
Ba Ba2 1 0.8973 0.4041 0.2117 1.0
Bi Bi3 1 0.3833 0.7241 0.8212 1.0
Bi Bi4 1 0.4456 0.3102 0.6208 1.0
F F5 1 0.0181 0.4735 0.6264 1.0
F F6 1 0.1967 0.0473 0.1615 1.0
F F7 1 0.3506 0.1674 0.4780 1.0
F F8 1 0.3755 0.6106 0.9519 1.0
F F9 1 0.3983 0.1336 0.7472 1.0
F F10 1 0.5949 0.7621 0.2647 1.0
F F11 1 0.6373 0.1965 0.8917 1.0
F F12 1 0.6561 0.7432 0.7065 1.0
F F13 1 0.6644 0.7923 0.5629 1.0
F F14 1 0.7891 0.3396 0.0627 1.0
F F15 1 0.9402 0.8517 0.8524 1.0
F F16 1 0.9711 0.4623 0.3679 1.0
] | [
[
0.260009765625,
0.040008544921875,
-0.01000213623046875,
-0.219970703125,
0.1700439453125,
0,
0.389892578125,
0.1199951171875,
-0.2099609375,
0.029998779296875,
-0.199951171875,
0.260009765625,
0.260009765625,
-0.1099853515625,
-0.199951171875,
-0.20... | 846 |
mp-1215621 | YbGeAu | data_[Yb4Ge4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5479]
_cell_length_b [4.5082]
_cell_length_c [7.2293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YbGeAu]
_chemical_formula_sum '[Yb4 Ge4 Au4]'
_cell_volume [253.0664]
_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
[
Yb Yb0 4 0.0373 0.5000 0.2992 1.0
Ge Ge1 4 0.1555 0.0000 0.1043 1.0
Au Au2 4 0.1788 0.0000 0.7208 1.0
] | [
[
0.07000732421875,
0.09002685546875,
-0.029998779296875,
-0.1500244140625,
-0.0200042724609375,
0,
0.449951171875,
-0.0200042724609375,
-0.0200042724609375,
0.040008544921875,
-0.239990234375,
0.2099609375,
0.199951171875,
-0.08001708984375,
-0.1899414062... | 372 |
mp-10785 | RbLuSe2 | data_[Rb3Lu3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1675]
_cell_length_b [4.1675]
_cell_length_c [23.9373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbLuSe2]
_chemical_formula_sum '[Rb3 Lu3 Se6]'
_cell_volume [360.0423]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.0000 1.0
Lu Lu1 3 -0.0000 -0.0000 0.5000 1.0
Se Se2 6 0.0000 0.0000 0.2306 1.0
] | [
[
-0.07000732421875,
0.280029296875,
0.0999755859375,
-0.31005859375,
-0.01000213623046875,
-0.05999755859375,
-0.27001953125,
0.1700439453125,
-0.1500244140625,
-0.08001708984375,
-0.1500244140625,
0.1700439453125,
0.340087890625,
-0.2099609375,
-0.270019... | 376 |
mp-13435 | CeMgNi4 | data_[Ce4Mg4Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0135]
_cell_length_b [7.0135]
_cell_length_c [7.0135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeMgNi4]
_chemical_formula_sum '[Ce4 Mg4 Ni16]'
_cell_volume [344.9880]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.2500 0.2500 0.2500 1.0
Ni Ni2 16 0.1238 0.1238 0.6238 1.0
] | [
[
0.77001953125,
-0.18994140625,
-0.04998779296875,
-0.1300048828125,
0.08001708984375,
-0.01000213623046875,
1.1904296875,
-0.0999755859375,
0.1800537109375,
0.040008544921875,
-0.35009765625,
0.320068359375,
0.389892578125,
-0.07000732421875,
-0.22998046... | 375 |
mp-1079553 | CeInRh | data_[Ce3In3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5773]
_cell_length_b [7.5773]
_cell_length_c [4.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CeInRh]
_chemical_formula_sum '[Ce3 In3 Rh3]'
_cell_volume [200.2078]
_cell_formula_units_Z [3]
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 3 0.0000 0.4137 0.5000 1.0
In In1 3 0.0000 0.7501 0.0000 1.0
Rh Rh2 2 0.3333 0.6667 0.0000 1.0
Rh Rh3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.81982421875,
-0.239990234375,
-0.09002685546875,
-0.07000732421875,
0.07000732421875,
-0.0999755859375,
1.3095703125,
-0.1199951171875,
0.1400146484375,
0.07000732421875,
-0.3798828125,
0.31005859375,
0.320068359375,
-0.07000732421875,
-0.1800537109375... | 405 |
mp-867475 | TaSnRu2 | data_[Ta4Sn4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3866]
_cell_length_b [6.3866]
_cell_length_c [6.3866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaSnRu2]
_chemical_formula_sum '[Ta4 Sn4 Ru8]'
_cell_volume [260.4982]
_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
[
Ta Ta0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 8 0.2500 0.2500 0.2500 1.0
] | [
[
1.2900390625,
-0.52001953125,
0.01000213623046875,
-0.09002685546875,
0.199951171875,
-0.07000732421875,
2.099609375,
-0.029998779296875,
0.18994140625,
0.1800537109375,
-0.280029296875,
0.409912109375,
0.239990234375,
0.1199951171875,
-0.0999755859375,
... | 372 |
mp-1226998 | Ce4Ni3Pt | data_[Ce4Ni3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7071]
_cell_length_b [4.2914]
_cell_length_c [10.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ce4Ni3Pt]
_chemical_formula_sum '[Ce4 Ni3 Pt1]'
_cell_volume [169.3567]
_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 0.0000 0.0000 0.1375 1.0
Ce Ce1 1 0.0000 0.5000 0.8554 1.0
Ce Ce2 1 0.5000 0.0000 0.6377 1.0
Ce Ce3 1 0.5000 0.5000 0.3741 1.0
Ni Ni4 1 0.0000 0.0000 0.4207 1.0
Ni Ni5 1 0.0000 0.5000 0.5794 1.0
Ni Ni6 1 0.5000 0.0000 0.9082 1.0
Pt Pt7 1 0.5000 0.5000 0.0870 1.0
] | [
[
0.7099609375,
-0.219970703125,
-0.1300048828125,
-0.09002685546875,
0.05999755859375,
-0.08001708984375,
1.1103515625,
-0.0999755859375,
0.1300048828125,
0.07000732421875,
-0.360107421875,
0.320068359375,
0.320068359375,
-0.0999755859375,
-0.199951171875... | 538 |
mp-558572 | Na2UF6 | data_[Na4U2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [6.1598]
_cell_length_b [6.1598]
_cell_length_c [7.2558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Na2UF6]
_chemical_formula_sum '[Na4 U2 F12]'
_cell_volume [238.4253]
_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
[
Na Na0 1 0.0000 0.0000 0.0316 1.0
Na Na1 1 0.0000 0.0000 0.5135 1.0
Na Na2 1 0.3333 0.6667 0.3791 1.0
Na Na3 1 0.6667 0.3333 0.6268 1.0
U U4 1 0.3333 0.6667 0.8586 1.0
U U5 1 0.6667 0.3333 0.1421 1.0
F F6 3 0.0835 0.3979 0.1088 1.0
F F7 3 0.0902 0.3896 0.6448 1.0
F F8 3 0.3791 0.2830 0.3518 1.0
F F9 3 0.3855 0.3039 0.8949 1.0
] | [
[
-0.04998779296875,
0.040008544921875,
0.0200042724609375,
-0.260009765625,
0.07000732421875,
-0.08001708984375,
0.1300048828125,
0.260009765625,
-0.09002685546875,
-0.07000732421875,
-0.360107421875,
0.260009765625,
0.320068359375,
-0.1300048828125,
-0.2... | 607 |
mp-795 | LiSi | data_[Li16Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.3272]
_cell_length_b [9.3272]
_cell_length_c [5.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiSi]
_chemical_formula_sum '[Li16 Si16]'
_cell_volume [499.4181]
_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
[
Li Li0 16 0.0810 0.3645 0.0707 1.0
Si Si1 16 0.1107 0.2973 0.5304 1.0
] | [
[
0.029998779296875,
0.029998779296875,
-0.0200042724609375,
-0.39990234375,
0.0200042724609375,
-0.05999755859375,
0.2099609375,
0.199951171875,
-0.0999755859375,
-0.0999755859375,
-0.35009765625,
0.3701171875,
0.22998046875,
-0.1600341796875,
-0.30004882... | 314 |
mp-1072982 | GdGe2 | data_[Gd4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0176]
_cell_length_b [4.0176]
_cell_length_c [16.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [GdGe2]
_chemical_formula_sum '[Gd4 Ge8]'
_cell_volume [264.6303]
_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
[
Gd Gd0 4 0.0000 0.0000 0.0000 1.0
Ge Ge1 8 0.0000 0.0000 0.4216 1.0
] | [
[
0.52001953125,
0.04998779296875,
-0.1600341796875,
-0.1300048828125,
-0.0200042724609375,
-0.05999755859375,
0.7998046875,
0.05999755859375,
0.05999755859375,
0.1199951171875,
-0.239990234375,
0.22998046875,
0.27001953125,
-0.08001708984375,
-0.270019531... | 310 |
mp-1184339 | Eu2ZnRh | data_[Eu8Zn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2207]
_cell_length_b [7.2207]
_cell_length_c [7.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2ZnRh]
_chemical_formula_sum '[Eu8 Zn4 Rh4]'
_cell_volume [376.4731]
_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
[
Eu Eu0 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Rh Rh2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.1600341796875,
0.0999755859375,
0.04998779296875,
-0.199951171875,
0,
0.07000732421875,
0.5,
-0.01000213623046875,
-0.1199951171875,
0.05999755859375,
-0.219970703125,
0.2099609375,
0.27001953125,
-0.1800537109375,
-0.260009765625,
-0.199951171875,... | 372 |
mp-10062 | Ba2NdNb(CuO4)2 | data_[Ba2Nd1Nb1Cu2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0021]
_cell_length_b [4.0021]
_cell_length_c [12.1931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2NdNb(CuO4)2]
_chemical_formula_sum '[Ba2 Nd1 Nb1 Cu2 O8]'
_cell_volume [195.2906]
_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 2 0.5000 0.5000 0.1959 1.0
Nd Nd1 1 0.5000 0.5000 0.5000 1.0
Nb Nb2 1 0.0000 0.0000 0.0000 1.0
Cu Cu3 2 0.0000 0.0000 0.3609 1.0
O O4 4 0.0000 0.5000 0.3754 1.0
O O5 2 0.0000 0.0000 0.1639 1.0
O O6 2 0.0000 0.5000 0.0000 1.0
] | [
[
0.320068359375,
0.0200042724609375,
-0.05999755859375,
-0.2900390625,
0.1800537109375,
-0.0200042724609375,
0.52978515625,
0.1400146484375,
-0.1300048828125,
0,
-0.280029296875,
0.330078125,
0.300048828125,
-0.1300048828125,
-0.27001953125,
-0.209960... | 569 |
mp-1221670 | MnCdHgTe3 | data_[Mn2Cd2Hg2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.2799]
_cell_length_b [4.6319]
_cell_length_c [6.5068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnCdHgTe3]
_chemical_formula_sum '[Mn2 Cd2 Hg2 Te6]'
_cell_volume [417.0753]
_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 2 0.1664 0.5000 0.6627 1.0
Cd Cd1 2 0.0013 0.0000 0.0019 1.0
Hg Hg2 2 0.3324 0.0000 0.3336 1.0
Te Te3 2 0.0067 0.5000 0.7491 1.0
Te Te4 2 0.1660 0.0000 0.4362 1.0
Te Te5 2 0.3272 0.5000 0.0666 1.0
] | [
[
-0.08001708984375,
0.389892578125,
0.320068359375,
0.04998779296875,
0.08001708984375,
0.0999755859375,
-0.029998779296875,
0.1600341796875,
-0.43994140625,
0.09002685546875,
-0.09002685546875,
0.1099853515625,
0.280029296875,
-0.0999755859375,
-0.109985... | 501 |
mp-1223745 | HoMnFe | data_[Ho4Mn4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.8775
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.0566]
_cell_length_b [5.1696]
_cell_length_c [7.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HoMnFe]
_chemical_formula_sum '[Ho4 Mn4 Fe4]'
_cell_volume [188.6402]
_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
[
Ho Ho0 4 0.0000 0.2500 0.8765 1.0
Mn Mn1 4 0.0000 0.0000 0.5000 1.0
Fe Fe2 4 0.2500 0.2500 0.2500 1.0
] | [
[
0.300048828125,
-0.040008544921875,
-0.09002685546875,
-0.260009765625,
-0.040008544921875,
0.08001708984375,
0.830078125,
0.1500244140625,
0.09002685546875,
0.09002685546875,
-0.409912109375,
0.260009765625,
0.2900390625,
-0.07000732421875,
-0.199951171... | 370 |
mp-774910 | LiSb(TeO4)3 | data_[Li1Sb1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1178]
_cell_length_b [5.3496]
_cell_length_c [7.4089]
_cell_angle_alpha [93.2989]
_cell_angle_beta [89.9957]
_cell_angle_gamma [90.0258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSb(TeO4)3]
_chemical_formula_sum '[Li1 Sb1 Te3 O12]'
_cell_volume [202.5060]
_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 0.9984 0.4393 0.7804 1.0
Sb Sb1 1 0.0016 0.0049 0.0023 1.0
Te Te2 1 0.4983 0.5061 0.4935 1.0
Te Te3 1 0.5013 0.5094 0.0020 1.0
Te Te4 1 0.9997 0.0017 0.4936 1.0
O O5 1 0.1195 0.0256 0.7406 1.0
O O6 1 0.1795 0.3371 0.0450 1.0
O O7 1 0.1847 0.6887 0.4311 1.0
O O8 1 0.3117 0.1944 0.4274 1.0
O O9 1 0.3280 0.8240 0.0589 1.0
O O10 1 0.3701 0.5132 0.7442 1.0
O O11 1 0.6336 0.5035 0.2492 1.0
O O12 1 0.6917 0.8115 0.5661 1.0
O O13 1 0.6938 0.2111 0.9278 1.0
O O14 1 0.8104 0.3190 0.5613 1.0
O O15 1 0.8112 0.6903 0.9304 1.0
O O16 1 0.8664 0.0060 0.2534 1.0
] | [
[
0.1800537109375,
0,
0.01000213623046875,
-0.320068359375,
0.1500244140625,
-0.25,
0.409912109375,
0.219970703125,
-0.18994140625,
-0.1700439453125,
-0.43994140625,
0.3701171875,
0.35009765625,
-0.18994140625,
-0.25,
-0.04998779296875,
0.260009765... | 874 |
mvc-5634 | Ca2CuIrO6 | data_[Ca4Cu2Ir2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4209]
_cell_length_b [5.6342]
_cell_length_c [9.4009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2CuIrO6]
_chemical_formula_sum '[Ca4 Cu2 Ir2 O12]'
_cell_volume [235.0098]
_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
[
Ca Ca0 4 0.2648 0.0605 0.2500 1.0
Cu Cu1 2 0.0000 0.0000 0.5000 1.0
Ir Ir2 2 0.5000 0.0000 0.0000 1.0
O O3 4 0.1572 0.0341 0.7573 1.0
O O4 4 0.2581 0.6917 0.5507 1.0
O O5 4 0.3668 0.2095 0.5530 1.0
] | [
[
0.419921875,
0.01000213623046875,
-0.1199951171875,
-0.330078125,
0.260009765625,
-0.05999755859375,
1.009765625,
0.0999755859375,
-0.07000732421875,
-0.05999755859375,
-0.52001953125,
0.52001953125,
0.469970703125,
-0.22998046875,
-0.409912109375,
-... | 504 |
mp-1221165 | Na4H4PdPt | data_[Na4H4Pd1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6387]
_cell_length_b [3.6387]
_cell_length_c [11.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na4H4PdPt]
_chemical_formula_sum '[Na4 H4 Pd1 Pt1]'
_cell_volume [149.2854]
_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 2 0.0000 0.0000 0.3655 1.0
Na Na1 2 0.5000 0.5000 0.1388 1.0
H H2 2 0.0000 0.0000 0.1507 1.0
H H3 2 0.5000 0.5000 0.3516 1.0
Pd Pd4 1 0.0000 0.0000 0.0000 1.0
Pt Pt5 1 0.5000 0.5000 0.5000 1.0
] | [
[
-0.1600341796875,
0.09002685546875,
0.029998779296875,
-0.260009765625,
-0.01000213623046875,
-0.1099853515625,
-0.09002685546875,
0.25,
-0.1099853515625,
-0.01000213623046875,
-0.31005859375,
0.25,
0.219970703125,
-0.1199951171875,
-0.22998046875,
-... | 503 |
mp-1078820 | DyMgAg | data_[Dy3Mg3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6092]
_cell_length_b [7.6092]
_cell_length_c [4.2733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [DyMgAg]
_chemical_formula_sum '[Dy3 Mg3 Ag3]'
_cell_volume [214.2774]
_cell_formula_units_Z [3]
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 3 0.0000 0.5858 0.5000 1.0
Mg Mg1 3 0.0000 0.2440 0.0000 1.0
Ag Ag2 2 0.3333 0.6667 0.0000 1.0
Ag Ag3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.18994140625,
0.0200042724609375,
-0.029998779296875,
-0.01000213623046875,
-0.05999755859375,
-0.05999755859375,
0.429931640625,
-0.029998779296875,
0.029998779296875,
0.07000732421875,
-0.260009765625,
0.1600341796875,
0.18994140625,
-0.07000732421875,
... | 405 |
mp-1275776 | Ca2Mn2O5 | data_[Ca4Mn4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4837]
_cell_length_b [5.6389]
_cell_length_c [8.3860]
_cell_angle_alpha [108.4949]
_cell_angle_beta [108.1023]
_cell_angle_gamma [92.8612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Mn2O5]
_chemical_formula_sum '[Ca4 Mn4 O10]'
_cell_volume [230.5522]
_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
[
Ca Ca0 1 0.1110 0.6330 0.2168 1.0
Ca Ca1 1 0.3962 0.9123 0.7821 1.0
Ca Ca2 1 0.5990 0.0861 0.2126 1.0
Ca Ca3 1 0.8833 0.3696 0.7874 1.0
Mn Mn4 1 0.2906 0.3072 0.5010 1.0
Mn Mn5 1 0.4881 0.5076 0.0038 1.0
Mn Mn6 1 0.7831 0.6805 0.4992 1.0
Mn Mn7 1 0.9861 0.0030 0.9978 1.0
O O8 1 0.1112 0.0753 0.2651 1.0
O O9 1 0.1568 0.6260 0.5001 1.0
O O10 1 0.2328 0.7223 0.9624 1.0
O O11 1 0.2539 0.2690 0.0278 1.0
O O12 1 0.3549 0.3083 0.7376 1.0
O O13 1 0.5851 0.6997 0.2560 1.0
O O14 1 0.6480 0.3297 0.4991 1.0
O O15 1 0.7216 0.7347 0.9716 1.0
O O16 1 0.7447 0.2969 0.0391 1.0
O O17 1 0.8257 0.9391 0.7405 1.0
] | [
[
0.31005859375,
-0.01000213623046875,
-0.040008544921875,
-0.199951171875,
0.1800537109375,
-0.09002685546875,
0.830078125,
0.08001708984375,
-0.05999755859375,
-0.040008544921875,
-0.360107421875,
0.340087890625,
0.31005859375,
-0.1099853515625,
-0.25,
... | 879 |
mp-568050 | Ca3SiBr2 | data_[Ca6Si2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3986]
_cell_length_b [5.9206]
_cell_length_c [13.6922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3SiBr2]
_chemical_formula_sum '[Ca6 Si2 Br4]'
_cell_volume [356.5738]
_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
[
Ca Ca0 4 0.0000 0.0000 0.3637 1.0
Ca Ca1 2 0.0000 0.0000 0.0000 1.0
Si Si2 2 0.0000 0.5000 0.0000 1.0
Br Br3 4 0.0000 0.5000 0.3227 1.0
] | [
[
0.1300048828125,
0.07000732421875,
0.01000213623046875,
-0.22998046875,
0.0200042724609375,
0,
0.22998046875,
0.07000732421875,
-0.0200042724609375,
0,
-0.18994140625,
0.2900390625,
0.1700439453125,
-0.1300048828125,
-0.22998046875,
-0.1400146484375,... | 406 |
mp-1187948 | Zn3Ni | data_[Zn6Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3235]
_cell_length_b [5.3235]
_cell_length_c [4.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn3Ni]
_chemical_formula_sum '[Zn6 Ni2]'
_cell_volume [105.1795]
_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
[
Zn Zn0 6 0.1704 0.8296 0.2500 1.0
Ni Ni1 2 0.3333 0.6667 0.7500 1.0
] | [
[
-0.58984375,
0.1300048828125,
0.1400146484375,
-0.489990234375,
-0.1500244140625,
0.1800537109375,
-0.0200042724609375,
0.25,
0.040008544921875,
-0.029998779296875,
-0.31005859375,
0.1500244140625,
0.1500244140625,
-0.1099853515625,
-0.219970703125,
... | 310 |
mp-999336 | NdPd | data_[Nd4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8690]
_cell_length_b [10.9329]
_cell_length_c [4.6768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdPd]
_chemical_formula_sum '[Nd4 Pd4]'
_cell_volume [197.8225]
_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
[
Nd Nd0 4 0.0000 0.1362 0.7500 1.0
Pd Pd1 4 0.0000 0.4137 0.7500 1.0
] | [
[
0.340087890625,
-0.07000732421875,
0.01000213623046875,
-0.04998779296875,
0.029998779296875,
-0.1400146484375,
0.64990234375,
-0.01000213623046875,
0.0200042724609375,
0.07000732421875,
-0.25,
0.199951171875,
0.239990234375,
0.01000213623046875,
-0.0599... | 308 |
mp-1189141 | Ho5Pt3 | data_[Ho10Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4233]
_cell_length_b [8.4233]
_cell_length_c [6.1516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho5Pt3]
_chemical_formula_sum '[Ho10 Pt6]'
_cell_volume [377.9945]
_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
[
Ho Ho0 6 0.0000 0.2446 0.7500 1.0
Ho Ho1 4 0.3333 0.6667 0.5000 1.0
Pt Pt2 6 0.0000 0.3925 0.2500 1.0
] | [
[
0.320068359375,
0.0200042724609375,
-0.0200042724609375,
-0.1199951171875,
-0.029998779296875,
-0.029998779296875,
0.68017578125,
0.04998779296875,
0.07000732421875,
0.08001708984375,
-0.2900390625,
0.239990234375,
0.239990234375,
-0.09002685546875,
-0.1... | 346 |
mp-1095196 | HfGeOs | data_[Hf3Ge3Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.7320]
_cell_length_b [6.7320]
_cell_length_c [3.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [HfGeOs]
_chemical_formula_sum '[Hf3 Ge3 Os3]'
_cell_volume [149.5752]
_cell_formula_units_Z [3]
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 3 0.0000 0.4170 0.5000 1.0
Ge Ge1 2 0.3333 0.6667 0.0000 1.0
Ge Ge2 1 0.0000 0.0000 0.5000 1.0
Os Os3 3 0.0000 0.7535 0.0000 1.0
] | [
[
0.97021484375,
-0.330078125,
-0.1500244140625,
-0.1300048828125,
0,
-0.04998779296875,
1.740234375,
-0.029998779296875,
0.340087890625,
0.22998046875,
-0.419921875,
0.419921875,
0.27001953125,
0.01000213623046875,
-0.300048828125,
-0.1600341796875,
... | 405 |
mp-862830 | PaTlAu2 | data_[Pa4Tl4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1137]
_cell_length_b [7.1137]
_cell_length_c [7.1137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PaTlAu2]
_chemical_formula_sum '[Pa4 Tl4 Au8]'
_cell_volume [359.9862]
_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
[
Pa Pa0 4 0.0000 0.0000 0.5000 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] | [
[
1.01953125,
-0.1400146484375,
0,
0.040008544921875,
-0.1400146484375,
-0.199951171875,
1.16015625,
-0.1800537109375,
0.320068359375,
0.1199951171875,
-0.239990234375,
0.18994140625,
0.239990234375,
0.0999755859375,
-0.08001708984375,
-0.2099609375,
... | 372 |
mp-1111327 | K3TbCl6 | data_[K12Tb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2460]
_cell_length_b [11.2460]
_cell_length_c [11.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3TbCl6]
_chemical_formula_sum '[K12 Tb4 Cl24]'
_cell_volume [1422.3046]
_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
[
K K0 8 0.2500 0.2500 0.2500 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
Tb Tb2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2350 1.0
] | [
[
0.07000732421875,
0.25,
0.1199951171875,
-0.260009765625,
0.1099853515625,
0.040008544921875,
-0.280029296875,
0.239990234375,
-0.280029296875,
-0.1099853515625,
-0.08001708984375,
0.1800537109375,
0.360107421875,
-0.219970703125,
-0.2900390625,
-0.1... | 415 |
mp-16291 | NaZr2PdF11 | data_[Na2Zr4Pd2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4187]
_cell_length_b [6.9762]
_cell_length_c [7.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZr2PdF11]
_chemical_formula_sum '[Na2 Zr4 Pd2 F22]'
_cell_volume [471.1024]
_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
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Zr Zr1 4 0.0003 0.5000 0.2319 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
F F3 8 0.0097 0.2101 0.2997 1.0
F F4 4 0.0000 0.3325 0.0000 1.0
F F5 4 0.2338 0.5000 0.8896 1.0
F F6 4 0.2417 0.5000 0.3501 1.0
F F7 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.0999755859375,
0.08001708984375,
0.029998779296875,
-0.25,
0.1099853515625,
-0.029998779296875,
0.1800537109375,
0.27001953125,
-0.1700439453125,
-0.07000732421875,
-0.389892578125,
0.31005859375,
0.360107421875,
-0.1600341796875,
-0.320068359375,
... | 571 |
mp-1208952 | ScTaN2 | data_[Sc2Ta2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0783]
_cell_length_b [3.0783]
_cell_length_c [10.6296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScTaN2]
_chemical_formula_sum '[Sc2 Ta2 N4]'
_cell_volume [87.2293]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1.0
Ta Ta1 2 0.3333 0.6667 0.2500 1.0
N N2 4 0.3333 0.6667 0.6246 1.0
] | [
[
0.3701171875,
-0.199951171875,
-0.04998779296875,
-0.2900390625,
-0.01000213623046875,
-0.1099853515625,
1.1396484375,
0.09002685546875,
0.25,
0.1500244140625,
-0.360107421875,
0.2900390625,
0.320068359375,
-0.0200042724609375,
-0.199951171875,
-0.15... | 373 |
mp-1224715 | Fe2(PdAu)3 | data_[Fe2Pd3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.9847]
_cell_length_b [3.9886]
_cell_length_c [7.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Fe2(PdAu)3]
_chemical_formula_sum '[Fe2 Pd3 Au3]'
_cell_volume [123.6998]
_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
[
Fe Fe0 2 0.0000 0.0000 0.2586 1.0
Pd Pd1 1 0.0000 0.5000 0.0000 1.0
Pd Pd2 1 0.0000 0.5000 0.5000 1.0
Pd Pd3 1 0.5000 0.0000 0.5000 1.0
Au Au4 2 0.5000 0.5000 0.2534 1.0
Au Au5 1 0.5000 0.0000 0.0000 1.0
] | [
[
0.389892578125,
0.27001953125,
0.4599609375,
0.07000732421875,
0.1300048828125,
0.09002685546875,
0.64013671875,
0.1199951171875,
-0.25,
0.260009765625,
0,
0.1199951171875,
0.2900390625,
-0.1400146484375,
-0.07000732421875,
-0.0999755859375,
0.14... | 473 |
mp-1226926 | Ce(Co5Mo)2 | data_[Ce2Co20Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6648]
_cell_length_b [8.4631]
_cell_length_c [8.4836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce(Co5Mo)2]
_chemical_formula_sum '[Ce2 Co20 Mo4]'
_cell_volume [334.9207]
_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 2 0.0000 0.0000 0.0000 1.0
Co Co1 8 0.2500 0.2500 0.2500 1.0
Co Co2 4 0.0000 0.2901 0.5000 1.0
Co Co3 4 0.0000 0.3601 0.0000 1.0
Co Co4 4 0.0000 0.5000 0.2800 1.0
Mo Mo5 4 0.0000 0.0000 0.3590 1.0
] | [
[
0.81005859375,
-0.31005859375,
-0.1400146484375,
-0.219970703125,
0.0200042724609375,
-0.0200042724609375,
1.4404296875,
-0.04998779296875,
0.280029296875,
0.04998779296875,
-0.43994140625,
0.3798828125,
0.340087890625,
-0.040008544921875,
-0.27001953125... | 475 |
mp-757500 | Li4VFe(WO6)2 | data_[Li4V1Fe1W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1327]
_cell_length_b [5.3737]
_cell_length_c [7.3999]
_cell_angle_alpha [86.5063]
_cell_angle_beta [89.9411]
_cell_angle_gamma [89.9841]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VFe(WO6)2]
_chemical_formula_sum '[Li4 V1 Fe1 W2 O12]'
_cell_volume [203.7181]
_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 0.0041 0.5607 0.7915 1.0
Li Li1 1 0.4956 0.9892 0.2342 1.0
Li Li2 1 0.5021 0.0636 0.7983 1.0
Li Li3 1 0.9999 0.5408 0.2573 1.0
V V4 1 0.5013 0.4684 0.4916 1.0
Fe Fe5 1 0.9999 0.0100 0.0026 1.0
W W6 1 0.5045 0.5075 0.9912 1.0
W W7 1 0.9918 0.9772 0.5024 1.0
O O8 1 0.1131 0.0009 0.2576 1.0
O O9 1 0.1907 0.6885 0.5593 1.0
O O10 1 0.2014 0.3104 0.9433 1.0
O O11 1 0.3027 0.8059 0.9469 1.0
O O12 1 0.3163 0.1979 0.5576 1.0
O O13 1 0.3870 0.5013 0.2590 1.0
O O14 1 0.6168 0.5000 0.7435 1.0
O O15 1 0.6878 0.1988 0.0537 1.0
O O16 1 0.6893 0.8064 0.4389 1.0
O O17 1 0.8008 0.3142 0.4405 1.0
O O18 1 0.8053 0.6968 0.0542 1.0
O O19 1 0.8895 0.0038 0.7476 1.0
] | [
[
0.2099609375,
-0.0200042724609375,
0.08001708984375,
-0.340087890625,
0.219970703125,
-0.25,
0.52978515625,
0.2099609375,
-0.27001953125,
-0.18994140625,
-0.43994140625,
0.389892578125,
0.340087890625,
-0.1700439453125,
-0.1800537109375,
-0.020004272... | 1,007 |
mp-1232112 | Tb2MgS4 | data_[Tb16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2316]
_cell_length_b [11.2316]
_cell_length_c [11.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2MgS4]
_chemical_formula_sum '[Tb16 Mg8 S32]'
_cell_volume [1416.8692]
_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
[
Tb Tb0 16 0.1250 0.1250 0.6250 1.0
Mg Mg1 8 0.0000 0.0000 0.0000 1.0
S S2 32 0.1206 0.1206 0.3794 1.0
] | [
[
0.58984375,
-0.09002685546875,
-0.0200042724609375,
-0.08001708984375,
0.1700439453125,
-0.04998779296875,
0.89013671875,
-0.040008544921875,
-0.05999755859375,
0.0999755859375,
-0.22998046875,
0.300048828125,
0.260009765625,
-0.040008544921875,
-0.18994... | 383 |
mp-1226534 | CeNdN2 | data_[Ce3Nd3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6092]
_cell_length_b [3.6092]
_cell_length_c [17.6699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeNdN2]
_chemical_formula_sum '[Ce3 Nd3 N6]'
_cell_volume [199.3340]
_cell_formula_units_Z [3]
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 3 -0.0000 -0.0000 0.5000 1.0
Nd Nd1 3 0.0000 0.0000 0.0000 1.0
N N2 6 0.0000 0.0000 0.2441 1.0
] | [
[
0.72998046875,
-0.320068359375,
-0.1600341796875,
-0.0999755859375,
0.029998779296875,
-0.0999755859375,
1.3203125,
-0.07000732421875,
0.320068359375,
0.09002685546875,
-0.330078125,
0.300048828125,
0.300048828125,
-0.0200042724609375,
-0.219970703125,
... | 376 |
mp-1223961 | InAgTeSe | data_[In4Ag4Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [6.4029]
_cell_length_b [6.4571]
_cell_length_c [12.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [InAgTeSe]
_chemical_formula_sum '[In4 Ag4 Te4 Se4]'
_cell_volume [515.5289]
_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
[
In In0 4 0.0000 0.2500 0.1162 1.0
Ag Ag1 4 0.0000 0.2500 0.6188 1.0
Te Te2 4 0.2457 0.5000 0.7500 1.0
Se Se3 4 0.2500 0.0061 0.0000 1.0
] | [
[
-0.04998779296875,
0.040008544921875,
0.1600341796875,
-0.52978515625,
0.1500244140625,
0.1300048828125,
0.07000732421875,
0.22998046875,
-0.27001953125,
-0.199951171875,
-0.2900390625,
0.509765625,
0.22998046875,
-0.0200042724609375,
-0.429931640625,
... | 434 |
mp-31094 | Tb2FeSi2 | data_[Tb8Fe4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5974]
_cell_length_b [4.1486]
_cell_length_c [10.0240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2FeSi2]
_chemical_formula_sum '[Tb8 Fe4 Si8]'
_cell_volume [383.2850]
_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
[
Tb Tb0 4 0.0014 0.0000 0.6724 1.0
Tb Tb1 4 0.1888 0.0000 0.1084 1.0
Fe Fe2 4 0.2276 0.5000 0.3768 1.0
Si Si3 4 0.0019 0.5000 0.1273 1.0
Si Si4 4 0.1574 0.5000 0.5643 1.0
] | [
[
0.5498046875,
-0.05999755859375,
-0.1400146484375,
-0.1700439453125,
0.029998779296875,
0.029998779296875,
1.0498046875,
0.05999755859375,
0.1300048828125,
0.1700439453125,
-0.449951171875,
0.419921875,
0.389892578125,
-0.1199951171875,
-0.340087890625,
... | 441 |
mp-849459 | Li2FeO2F | data_[Li8Fe4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.3286]
_cell_length_b [8.7295]
_cell_length_c [5.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2FeO2F]
_chemical_formula_sum '[Li8 Fe4 O8 F4]'
_cell_volume [223.0197]
_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
[
Li Li0 4 0.0066 0.2511 0.7441 1.0
Li Li1 4 0.4759 0.0833 0.7773 1.0
Fe Fe2 4 0.0353 0.1019 0.2461 1.0
O O3 4 0.2216 0.0729 0.9998 1.0
O O4 4 0.2520 0.2565 0.5045 1.0
F F5 4 0.2586 0.4179 0.9781 1.0
] | [
[
0.1300048828125,
-0.029998779296875,
0.04998779296875,
-0.280029296875,
0.1099853515625,
-0.239990234375,
0.469970703125,
0.1800537109375,
-0.1600341796875,
-0.1300048828125,
-0.419921875,
0.320068359375,
0.27001953125,
-0.1300048828125,
-0.18994140625,
... | 501 |
mp-997007 | AgPtO2 | data_[Ag4Pt4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8129]
_cell_length_b [3.1250]
_cell_length_c [6.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgPtO2]
_chemical_formula_sum '[Ag4 Pt4 O8]'
_cell_volume [219.7999]
_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
[
Ag Ag0 4 0.1392 0.5000 0.4484 1.0
Pt Pt1 4 0.1157 0.0000 0.9434 1.0
O O2 4 0.0681 0.5000 0.7521 1.0
O O3 4 0.1831 0.5000 0.1271 1.0
] | [
[
-0.040008544921875,
0.1500244140625,
0.09002685546875,
-0.1500244140625,
-0.05999755859375,
0.040008544921875,
0.1500244140625,
0.1300048828125,
-0.1099853515625,
0.01000213623046875,
-0.18994140625,
0.1600341796875,
0.22998046875,
-0.1500244140625,
-0.1... | 405 |
mp-1186512 | Pm3Hg | data_[Pm6Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7890]
_cell_length_b [4.7890]
_cell_length_c [10.3133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pm3Hg]
_chemical_formula_sum '[Pm6 Hg2]'
_cell_volume [236.5324]
_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
[
Pm Pm0 4 0.0000 0.5000 0.2500 1.0
Pm Pm1 2 0.0000 0.0000 0.5000 1.0
Hg Hg2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.1400146484375,
0.01000213623046875,
0.01000213623046875,
-0.08001708984375,
-0.07000732421875,
0.05999755859375,
0.39990234375,
0.029998779296875,
-0.0200042724609375,
0.1600341796875,
-0.2900390625,
0.199951171875,
0.27001953125,
-0.08001708984375,
-0... | 343 |
mp-1181502 | CsO2 | data_[Cs2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.8638]
_cell_length_b [6.7111]
_cell_length_c [4.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CsO2]
_chemical_formula_sum '[Cs2 O4]'
_cell_volume [132.5303]
_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
[
Cs Cs0 2 0.0000 0.5000 0.0000 1.0
O O1 4 0.0000 0.1014 0.5000 1.0
] | [
[
0.09002685546875,
0.27001953125,
0.08001708984375,
-0.360107421875,
0.08001708984375,
0.029998779296875,
-0.08001708984375,
0.1700439453125,
-0.239990234375,
-0.1400146484375,
-0.1800537109375,
0.300048828125,
0.330078125,
-0.260009765625,
-0.31005859375... | 308 |
mp-1218832 | Sr2EuFeO5 | data_[Sr16Eu8Fe8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.6539]
_cell_length_b [9.6898]
_cell_length_c [11.4972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sr2EuFeO5]
_chemical_formula_sum '[Sr16 Eu8 Fe8 O40]'
_cell_volume [1075.4978]
_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
[
Sr Sr0 8 0.1731 0.0000 0.0000 1.0
Sr Sr1 8 0.2500 0.2500 0.2500 1.0
Eu Eu2 8 0.0000 0.1801 0.5000 1.0
Fe Fe3 8 0.0000 0.0000 0.2482 1.0
O O4 16 0.0000 0.1507 0.1428 1.0
O O5 16 0.1438 0.0000 0.3570 1.0
O O6 8 0.2500 0.2500 0.0000 1.0
] | [
[
0.0999755859375,
0.07000732421875,
0.01000213623046875,
-0.2900390625,
0.22998046875,
-0.08001708984375,
0.56005859375,
0.1500244140625,
-0.04998779296875,
0.01000213623046875,
-0.300048828125,
0.300048828125,
0.320068359375,
-0.1500244140625,
-0.2800292... | 542 |
mp-754107 | Y(BiO2)3 | data_[Y6Bi18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1584]
_cell_length_b [10.1584]
_cell_length_c [11.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(BiO2)3]
_chemical_formula_sum '[Y6 Bi18 O36]'
_cell_volume [1031.8668]
_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
[
Y Y0 3 0.0000 0.0000 0.0000 1.0
Y Y1 3 0.0000 0.0000 0.5000 1.0
Bi Bi2 18 0.0399 0.2621 0.7093 1.0
O O3 18 0.0286 0.2056 0.8966 1.0
O O4 18 0.0288 0.1834 0.3711 1.0
] | [
[
0.6298828125,
-0.2099609375,
-0.05999755859375,
-0.1099853515625,
0.2099609375,
-0.260009765625,
1.1396484375,
0,
0.04998779296875,
0.07000732421875,
-0.199951171875,
0.35009765625,
0.1700439453125,
0.029998779296875,
-0.1300048828125,
-0.15002441406... | 453 |
mp-1227021 | Ce3UAl8 | data_[Ce9U3Al24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5671]
_cell_length_b [5.5671]
_cell_length_c [27.3287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ce3UAl8]
_chemical_formula_sum '[Ce9 U3 Al24]'
_cell_volume [733.5211]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.0035 1.0
Ce Ce1 3 0.0000 0.0000 0.4970 1.0
Ce Ce2 3 0.0000 0.0000 0.6251 1.0
U U3 3 0.0000 0.0000 0.1248 1.0
Al Al4 9 0.1670 0.3340 0.3963 1.0
Al Al5 9 0.1671 0.3343 0.8952 1.0
Al Al6 3 0.0000 0.0000 0.3125 1.0
Al Al7 3 0.0000 0.0000 0.8123 1.0
] | [
[
0.72998046875,
-0.1800537109375,
-0.1300048828125,
-0.1600341796875,
-0.040008544921875,
-0.01000213623046875,
1.25,
-0.04998779296875,
0.219970703125,
0.1199951171875,
-0.3798828125,
0.320068359375,
0.389892578125,
-0.09002685546875,
-0.239990234375,
... | 542 |
mp-1189015 | Er5Si3C | data_[Er10Si6C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.3929]
_cell_length_b [8.3929]
_cell_length_c [6.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Er5Si3C]
_chemical_formula_sum '[Er10 Si6 C2]'
_cell_volume [383.3926]
_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 6 0.0000 0.2242 0.7500 1.0
Er Er1 4 0.3333 0.6667 0.5000 1.0
Si Si2 6 0.0000 0.4063 0.2500 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.419921875,
-0.04998779296875,
-0.0999755859375,
-0.1199951171875,
-0.0200042724609375,
-0.07000732421875,
0.97998046875,
0.01000213623046875,
0.1099853515625,
0.1500244140625,
-0.27001953125,
0.2900390625,
0.22998046875,
-0.09002685546875,
-0.199951171... | 409 |
mp-1217107 | Ti4CN3 | data_[Ti12C3N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0210]
_cell_length_b [3.0210]
_cell_length_c [29.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti4CN3]
_chemical_formula_sum '[Ti12 C3 N9]'
_cell_volume [234.5499]
_cell_formula_units_Z [3]
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
[
Ti Ti0 6 0.0000 0.0000 0.1251 1.0
Ti Ti1 6 0.0000 0.0000 0.3744 1.0
C C2 3 -0.0000 -0.0000 0.5000 1.0
N N3 6 0.0000 0.0000 0.2510 1.0
N N4 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.81982421875,
-0.27001953125,
-0.0200042724609375,
-0.3701171875,
-0.1099853515625,
0,
1.6904296875,
0.09002685546875,
0.330078125,
0.1800537109375,
-0.419921875,
0.429931640625,
0.330078125,
0,
-0.340087890625,
-0.1700439453125,
0.0900268554687... | 445 |
mp-21357 | U2Fe2Sn | data_[U4Fe4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2743]
_cell_length_b [7.2743]
_cell_length_c [3.3555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [U2Fe2Sn]
_chemical_formula_sum '[U4 Fe4 Sn2]'
_cell_volume [177.5592]
_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
[
U U0 4 0.1651 0.3349 0.5000 1.0
Fe Fe1 4 0.1351 0.6351 0.0000 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.85009765625,
-0.219970703125,
-0.1099853515625,
-0.1099853515625,
-0.07000732421875,
0,
1.25,
-0.0999755859375,
0.22998046875,
0.09002685546875,
-0.389892578125,
0.2900390625,
0.360107421875,
-0.04998779296875,
-0.1800537109375,
-0.239990234375,
... | 373 |
mp-21289 | TiZn3 | data_[Ti1Zn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9261]
_cell_length_b [3.9261]
_cell_length_c [3.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiZn3]
_chemical_formula_sum '[Ti1 Zn3]'
_cell_volume [60.5178]
_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
[
Ti Ti0 1 0.0000 0.0000 0.0000 1.0
Zn Zn1 3 0.0000 0.5000 0.5000 1.0
] | [
[
0.72021484375,
0.01000213623046875,
-0.029998779296875,
-0.219970703125,
-0.1400146484375,
0.18994140625,
1.0498046875,
0.040008544921875,
0.07000732421875,
0.1099853515625,
-0.239990234375,
0.260009765625,
0.27001953125,
-0.05999755859375,
-0.3100585937... | 308 |
mp-1186974 | Sc3Tl | data_[Sc6Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.4306]
_cell_length_b [6.4306]
_cell_length_c [5.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc3Tl]
_chemical_formula_sum '[Sc6 Tl2]'
_cell_volume [189.3333]
_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
[
Sc Sc0 6 0.1682 0.3363 0.2500 1.0
Tl Tl1 2 0.3333 0.6667 0.7500 1.0
] | [
[
0.489990234375,
0.04998779296875,
0.01000213623046875,
-0.1600341796875,
-0.1300048828125,
0,
0.9599609375,
0,
0.1300048828125,
0.1500244140625,
-0.330078125,
0.27001953125,
0.419921875,
-0.1500244140625,
-0.22998046875,
-0.1800537109375,
0.19995... | 310 |
mp-976326 | NaInAg2 | data_[Na4In4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9289]
_cell_length_b [6.9289]
_cell_length_c [6.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaInAg2]
_chemical_formula_sum '[Na4 In4 Ag8]'
_cell_volume [332.6506]
_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 4 0.0000 0.0000 0.0000 1.0
In In1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] | [
[
-0.1600341796875,
0.1300048828125,
0.05999755859375,
-0.3798828125,
-0.08001708984375,
-0.07000732421875,
-0.01000213623046875,
0.239990234375,
-0.18994140625,
0.029998779296875,
-0.360107421875,
0.39990234375,
0.219970703125,
-0.1300048828125,
-0.300048... | 372 |
mp-979962 | AcYbCd2 | data_[Ac4Yb4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Yb 1.1000 1.7500 1.0840
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9321]
_cell_length_b [7.9321]
_cell_length_c [7.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcYbCd2]
_chemical_formula_sum '[Ac4 Yb4 Cd8]'
_cell_volume [499.0709]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Ac Ac1 4 0.0000 0.0000 0.5000 1.0
Cd Cd2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.05999755859375,
0.040008544921875,
0,
-0.1199951171875,
-0.04998779296875,
-0.01000213623046875,
0.330078125,
-0.05999755859375,
-0.05999755859375,
0.029998779296875,
-0.22998046875,
0.22998046875,
0.1300048828125,
-0.0999755859375,
-0.1800537109375,
... | 372 |
mp-1221363 | Mn5Sb4 | data_[Mn5Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2757]
_cell_length_b [4.2757]
_cell_length_c [10.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mn5Sb4]
_chemical_formula_sum '[Mn5 Sb4]'
_cell_volume [173.4829]
_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 2 0.6667 0.3333 0.1236 1.0
Mn Mn1 2 0.6667 0.3333 0.6251 1.0
Mn Mn2 1 0.3333 0.6667 0.5000 1.0
Sb Sb3 2 0.3333 0.6667 0.7522 1.0
Sb Sb4 1 0.0000 0.0000 0.0000 1.0
Sb Sb5 1 0.0000 0.0000 0.5000 1.0
] | [
[
-0.1500244140625,
0.35009765625,
0.389892578125,
-0.0999755859375,
0.08001708984375,
0.1700439453125,
-0.05999755859375,
0.18994140625,
-0.389892578125,
0.1500244140625,
-0.07000732421875,
0.1700439453125,
0.219970703125,
-0.07000732421875,
-0.1300048828... | 444 |
mp-1221660 | MnAl2Cu | data_[Mn1Al2Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8066]
_cell_length_b [2.8066]
_cell_length_c [6.6831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnAl2Cu]
_chemical_formula_sum '[Mn1 Al2 Cu1]'
_cell_volume [52.6437]
_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 0.5000 0.5000 0.5000 1.0
Al Al1 2 0.0000 0.0000 0.2516 1.0
Cu Cu2 1 0.5000 0.5000 0.0000 1.0
] | [
[
-0.1300048828125,
0.18994140625,
0.219970703125,
-0.18994140625,
0.08001708984375,
0.25,
0.330078125,
0.199951171875,
-0.27001953125,
0.219970703125,
-0.199951171875,
0.18994140625,
0.2099609375,
-0.07000732421875,
-0.219970703125,
-0.2900390625,
... | 371 |
mp-1217726 | Tb2VFeO6 | data_[Tb4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3607]
_cell_length_b [5.6719]
_cell_length_c [9.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2VFeO6]
_chemical_formula_sum '[Tb4 V2 Fe2 O12]'
_cell_volume [235.0773]
_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
[
Tb Tb0 4 0.2701 0.0696 0.2503 1.0
V V1 2 0.0000 0.0000 0.5000 1.0
Fe Fe2 2 0.5000 0.0000 0.0000 1.0
O O3 4 0.1374 0.0403 0.7512 1.0
O O4 4 0.2479 0.6964 0.5571 1.0
O O5 4 0.3701 0.1974 0.5580 1.0
] | [
[
0.5498046875,
-0.1400146484375,
-0.01000213623046875,
-0.04998779296875,
0.1800537109375,
-0.1700439453125,
1.150390625,
-0.040008544921875,
0.0999755859375,
0.1500244140625,
-0.2900390625,
0.31005859375,
0.320068359375,
-0.029998779296875,
-0.1300048828... | 504 |
mp-4808 | NdAgSn | data_[Nd2Ag2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8227]
_cell_length_b [4.8227]
_cell_length_c [7.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NdAgSn]
_chemical_formula_sum '[Nd2 Ag2 Sn2]'
_cell_volume [154.6159]
_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
[
Nd Nd0 2 0.0000 0.0000 0.2612 1.0
Ag Ag1 2 0.3333 0.6667 0.4580 1.0
Sn Sn2 2 0.3333 0.6667 0.0408 1.0
] | [
[
0.409912109375,
0.040008544921875,
0,
-0.0200042724609375,
-0.07000732421875,
-0.1199951171875,
0.68017578125,
-0.0999755859375,
-0.05999755859375,
0.0999755859375,
-0.2099609375,
0.219970703125,
0.18994140625,
0.0200042724609375,
-0.1400146484375,
-... | 372 |
mp-776264 | LiFeF4 | data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6739]
_cell_length_b [5.2320]
_cell_length_c [5.4682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [333.8299]
_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
[
Li Li0 4 0.0000 0.0529 0.2500 1.0
Fe Fe1 4 0.2500 0.2500 0.0000 1.0
F F2 8 0.0894 0.1545 0.9762 1.0
F F3 8 0.2167 0.4409 0.3012 1.0
] | [
[
0.219970703125,
0.029998779296875,
0.07000732421875,
-0.22998046875,
0.1500244140625,
-0.1300048828125,
0.3701171875,
0.239990234375,
-0.239990234375,
-0.1099853515625,
-0.340087890625,
0.260009765625,
0.300048828125,
-0.1400146484375,
-0.1800537109375,
... | 407 |
mp-1209388 | Sc2InAu2 | data_[Sc8In4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.7381]
_cell_length_b [7.7381]
_cell_length_c [6.9160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Sc2InAu2]
_chemical_formula_sum '[Sc8 In4 Au8]'
_cell_volume [414.1193]
_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
[
Sc Sc0 4 0.1546 0.1546 0.0000 1.0
Sc Sc1 4 0.1803 0.1803 0.5000 1.0
In In2 4 0.0000 0.5000 0.2500 1.0
Au Au3 8 0.1306 0.8694 0.2753 1.0
] | [
[
0.5400390625,
0.05999755859375,
0.0200042724609375,
-0.1300048828125,
-0.07000732421875,
-0.04998779296875,
0.919921875,
-0.01000213623046875,
0.040008544921875,
0.1400146484375,
-0.25,
0.27001953125,
0.35009765625,
-0.1300048828125,
-0.22998046875,
... | 406 |
mp-979950 | AcYbMg2 | data_[Ac4Yb4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0949]
_cell_length_b [8.0949]
_cell_length_c [8.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcYbMg2]
_chemical_formula_sum '[Ac4 Yb4 Mg8]'
_cell_volume [530.4429]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Ac Ac1 4 0.0000 0.0000 0.5000 1.0
Mg Mg2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.08001708984375,
0.04998779296875,
0.04998779296875,
-0.0999755859375,
-0.040008544921875,
-0.029998779296875,
0.320068359375,
-0.05999755859375,
-0.05999755859375,
-0.01000213623046875,
-0.18994140625,
0.18994140625,
0.1199951171875,
-0.09002685546875,
... | 372 |
mp-1213256 | CsEuCl3 | data_[Cs4Eu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1937]
_cell_length_b [11.1912]
_cell_length_c [7.8813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEuCl3]
_chemical_formula_sum '[Cs4 Eu4 Cl12]'
_cell_volume [722.6913]
_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
[
Cs Cs0 4 0.0581 0.7500 0.5175 1.0
Eu Eu1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 8 0.2080 0.0412 0.2948 1.0
Cl Cl3 4 0.0201 0.2500 0.9194 1.0
] | [
[
0.040008544921875,
0.2900390625,
0.1700439453125,
-0.320068359375,
0.01000213623046875,
0.029998779296875,
-0.31005859375,
0.18994140625,
-0.260009765625,
-0.1500244140625,
-0.1099853515625,
0.18994140625,
0.31005859375,
-0.239990234375,
-0.27001953125,
... | 407 |
mp-1173964 | Li3Mn2O5 | data_[Li12Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.3263]
_cell_length_b [2.8808]
_cell_length_c [5.2065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mn2O5]
_chemical_formula_sum '[Li12 Mn8 O20]'
_cell_volume [364.7308]
_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
[
Li Li0 4 0.0953 0.5000 0.7028 1.0
Li Li1 4 0.1992 0.0000 0.8961 1.0
Li Li2 2 0.0000 0.0000 0.5000 1.0
Li Li3 2 0.0000 0.5000 0.0000 1.0
Mn Mn4 4 0.0953 0.0000 0.1755 1.0
Mn Mn5 4 0.1992 0.5000 0.3869 1.0
O O6 4 0.0541 0.0000 0.8800 1.0
O O7 4 0.0553 0.5000 0.3358 1.0
O O8 4 0.1429 0.5000 0.0489 1.0
O O9 4 0.1517 0.0000 0.5062 1.0
O O10 4 0.2459 0.0000 0.2536 1.0
] | [
[
0.1700439453125,
-0.040008544921875,
0.04998779296875,
-0.31005859375,
0.1500244140625,
-0.25,
0.52978515625,
0.1800537109375,
-0.1800537109375,
-0.1500244140625,
-0.43994140625,
0.3701171875,
0.300048828125,
-0.1500244140625,
-0.2099609375,
-0.02999... | 643 |
mp-11388 | GaIr | data_[Ga1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0605]
_cell_length_b [3.0605]
_cell_length_c [3.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [GaIr]
_chemical_formula_sum '[Ga1 Ir1]'
_cell_volume [28.6657]
_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
[
Ga Ga0 1 0.0000 0.0000 0.0000 1.0
Ir Ir1 1 0.5000 0.5000 0.5000 1.0
] | [
[
-0.52978515625,
0.01000213623046875,
0.1300048828125,
-0.3701171875,
0.07000732421875,
-0.1500244140625,
0.35009765625,
0.1800537109375,
0.029998779296875,
-0.1700439453125,
-0.4599609375,
0.340087890625,
0.280029296875,
0,
-0.239990234375,
0.0999755... | 307 |
mp-1207742 | Y2OsC2 | data_[Y8Os4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4572]
_cell_length_b [5.1434]
_cell_length_c [9.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2OsC2]
_chemical_formula_sum '[Y8 Os4 C8]'
_cell_volume [326.7174]
_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
[
Y Y0 4 0.0234 0.2500 0.7217 1.0
Y Y1 4 0.1867 0.2500 0.0521 1.0
Os Os2 4 0.2292 0.2500 0.3639 1.0
C C3 4 0.0341 0.7500 0.7421 1.0
C C4 4 0.1777 0.7500 0.0514 1.0
] | [
[
0.4599609375,
-0.1700439453125,
-0.1099853515625,
-0.2099609375,
-0.1300048828125,
-0.1099853515625,
1.0400390625,
0.0200042724609375,
0.31005859375,
0.1300048828125,
-0.330078125,
0.340087890625,
0.219970703125,
0.01000213623046875,
-0.199951171875,
... | 438 |
mp-1078519 | LaSb2Pd | data_[La2Sb4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5668]
_cell_length_b [4.5668]
_cell_length_c [10.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaSb2Pd]
_chemical_formula_sum '[La2 Sb4 Pd2]'
_cell_volume [209.5177]
_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
[
La La0 2 0.0000 0.5000 0.7476 1.0
Sb Sb1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.5000 0.3540 1.0
Pd Pd3 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.75,
-0.199951171875,
-0.1600341796875,
-0.07000732421875,
0.07000732421875,
-0.27001953125,
1.16015625,
-0.09002685546875,
0.1300048828125,
0.08001708984375,
-0.22998046875,
0.360107421875,
0.239990234375,
0.029998779296875,
-0.2099609375,
-0.09002... | 406 |
mp-1183647 | CdAg3 | data_[Cd2Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1861]
_cell_length_b [4.1861]
_cell_length_c [8.5247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CdAg3]
_chemical_formula_sum '[Cd2 Ag6]'
_cell_volume [149.3837]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.0000 0.5000 0.2500 1.0
Ag Ag2 2 0.0000 0.0000 0.5000 1.0
] | [
[
-0.5,
0.27001953125,
0.280029296875,
-0.409912109375,
-0.0999755859375,
0.1800537109375,
-0.360107421875,
0.1800537109375,
-0.09002685546875,
-0.04998779296875,
-0.2099609375,
0.1600341796875,
0.1600341796875,
-0.0999755859375,
-0.219970703125,
-0.21... | 342 |
mp-29779 | Lu3Ni2Ge3 | data_[Lu12Ni8Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1573]
_cell_length_b [10.0903]
_cell_length_c [13.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Lu3Ni2Ge3]
_chemical_formula_sum '[Lu12 Ni8 Ge12]'
_cell_volume [580.4206]
_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
[
Lu Lu0 8 0.0000 0.4133 0.1094 1.0
Lu Lu1 4 0.0000 0.1361 0.2500 1.0
Ni Ni2 8 0.0000 0.2978 0.6006 1.0
Ge Ge3 8 0.0000 0.1224 0.0384 1.0
Ge Ge4 4 0.0000 0.1601 0.7500 1.0
] | [
[
0.64013671875,
-0.1199951171875,
-0.09002685546875,
-0.1300048828125,
-0.04998779296875,
-0.01000213623046875,
1.1396484375,
-0.040008544921875,
0.18994140625,
0.1199951171875,
-0.31005859375,
0.330078125,
0.239990234375,
-0.05999755859375,
-0.2099609375... | 445 |
mp-1023942 | Te2W | data_[Te4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5566]
_cell_length_b [3.5566]
_cell_length_c [25.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2W]
_chemical_formula_sum '[Te4 W2]'
_cell_volume [274.4597]
_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
[
Te Te0 2 0.3333 0.6667 0.2230 1.0
Te Te1 2 0.3333 0.6667 0.0780 1.0
W W2 2 0.3333 0.6667 0.8495 1.0
] | [
[
0.040008544921875,
0.040008544921875,
-0.0200042724609375,
-0.300048828125,
0.05999755859375,
0.1099853515625,
0.66015625,
0,
-0.2099609375,
-0.09002685546875,
-0.35009765625,
0.300048828125,
0.199951171875,
-0.08001708984375,
-0.219970703125,
-0.140... | 344 |
mp-28513 | Pb(ClO3)2 | data_[Pb8Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.8750]
_cell_length_b [12.7297]
_cell_length_c [7.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Pb(ClO3)2]
_chemical_formula_sum '[Pb8 Cl16 O48]'
_cell_volume [1173.0848]
_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
[
Pb Pb0 8 0.0000 0.0000 0.2542 1.0
Cl Cl1 16 0.0520 0.2719 0.0603 1.0
O O2 16 0.0110 0.1279 0.5178 1.0
O O3 16 0.0425 0.3037 0.6162 1.0
O O4 16 0.1217 0.2925 0.2150 1.0
] | [
[
0.05999755859375,
0.1199951171875,
0.08001708984375,
-0.040008544921875,
0.239990234375,
0.040008544921875,
0.300048828125,
0.18994140625,
-0.47998046875,
0.0999755859375,
-0.280029296875,
0.27001953125,
0.2900390625,
-0.1500244140625,
-0.05999755859375,... | 451 |
mp-1205657 | Gd2MgNi2 | data_[Gd4Mg2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.3670]
_cell_length_b [7.3670]
_cell_length_c [3.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Gd2MgNi2]
_chemical_formula_sum '[Gd4 Mg2 Ni4]'
_cell_volume [206.1279]
_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
[
Gd Gd0 4 0.1745 0.3255 0.5000 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.1200 0.6200 0.0000 1.0
] | [
[
0.5,
-0.07000732421875,
-0.0200042724609375,
-0.1300048828125,
0.029998779296875,
-0.040008544921875,
0.97021484375,
0.029998779296875,
0.04998779296875,
0.07000732421875,
-0.31005859375,
0.1800537109375,
0.300048828125,
-0.04998779296875,
-0.14001464843... | 373 |
mp-1225300 | Dy2Al3Co | data_[Dy6Al9Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4767]
_cell_length_b [5.4767]
_cell_length_c [13.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy2Al3Co]
_chemical_formula_sum '[Dy6 Al9 Co3]'
_cell_volume [338.9961]
_cell_formula_units_Z [3]
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 6 0.0000 0.0000 0.3735 1.0
Al Al1 9 0.0000 0.5000 0.5000 1.0
Co Co2 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.1800537109375,
-0.0200042724609375,
-0.07000732421875,
-0.1300048828125,
-0.09002685546875,
0.05999755859375,
0.60986328125,
0.07000732421875,
0.1199951171875,
0.1300048828125,
-0.389892578125,
0.27001953125,
0.260009765625,
-0.08001708984375,
-0.20996... | 375 |
mp-1105869 | Tm5Pt3 | data_[Tm10Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.3612]
_cell_length_b [8.3612]
_cell_length_c [6.0742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Tm5Pt3]
_chemical_formula_sum '[Tm10 Pt6]'
_cell_volume [367.7536]
_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
[
Tm Tm0 6 0.0000 0.2458 0.7500 1.0
Tm Tm1 4 0.3333 0.6667 0.5000 1.0
Pt Pt2 6 0.0000 0.3945 0.2500 1.0
] | [
[
0.1800537109375,
-0.040008544921875,
0.01000213623046875,
-0.1099853515625,
0,
-0.040008544921875,
0.5498046875,
0,
0.029998779296875,
0.1099853515625,
-0.280029296875,
0.280029296875,
0.1800537109375,
-0.08001708984375,
-0.1400146484375,
-0.14001464... | 346 |
mp-1080590 | DyAu3 | data_[Dy2Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.0676]
_cell_length_b [6.1791]
_cell_length_c [5.1727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [DyAu3]
_chemical_formula_sum '[Dy2 Au6]'
_cell_volume [161.9760]
_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
[
Dy Dy0 2 0.0000 0.0000 0.6550 1.0
Au Au1 4 0.0000 0.2551 0.1580 1.0
Au Au2 2 0.0000 0.5000 0.6612 1.0
] | [
[
0.219970703125,
0.05999755859375,
-0.08001708984375,
-0.029998779296875,
0.04998779296875,
-0.1199951171875,
0.489990234375,
0.01000213623046875,
-0.040008544921875,
0.07000732421875,
-0.31005859375,
0.2099609375,
0.2099609375,
-0.05999755859375,
-0.1800... | 341 |
mp-10955 | Sn(HgSe2)2 | data_[Sn2Hg4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.9365]
_cell_length_b [5.9365]
_cell_length_c [11.9940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Sn(HgSe2)2]
_chemical_formula_sum '[Sn2 Hg4 Se8]'
_cell_volume [422.6974]
_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
[
Sn Sn0 2 0.0000 0.5000 0.7500 1.0
Hg Hg1 2 0.0000 0.0000 0.5000 1.0
Hg Hg2 2 0.0000 0.5000 0.2500 1.0
Se Se3 8 0.2096 0.2304 0.8847 1.0
] | [
[
0.1099853515625,
-0.0200042724609375,
0.1400146484375,
-0.580078125,
0.1199951171875,
0.04998779296875,
0.509765625,
0.1500244140625,
-0.2099609375,
-0.1500244140625,
-0.360107421875,
0.72998046875,
0.18994140625,
0.04998779296875,
-0.5,
0.330078125,... | 408 |
mp-867236 | Tb2IrPd | data_[Tb8Ir4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9614]
_cell_length_b [6.9614]
_cell_length_c [6.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tb2IrPd]
_chemical_formula_sum '[Tb8 Ir4 Pd4]'
_cell_volume [337.3591]
_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
[
Tb Tb0 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.5,
-0.08001708984375,
0,
-0.09002685546875,
0.05999755859375,
-0.04998779296875,
0.93994140625,
0,
0.01000213623046875,
0.1500244140625,
-0.300048828125,
0.280029296875,
0.2900390625,
-0.04998779296875,
-0.18994140625,
-0.1500244140625,
0.10998... | 372 |
mp-1006058 | UCd2O5 | data_[U4Cd8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5444]
_cell_length_b [5.3811]
_cell_length_c [8.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UCd2O5]
_chemical_formula_sum '[U4 Cd8 O20]'
_cell_volume [481.0010]
_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
[
U U0 4 0.0000 0.0000 0.0000 1.0
Cd Cd1 8 0.1661 0.4624 0.8177 1.0
O O2 8 0.1127 0.2546 0.4791 1.0
O O3 8 0.1555 0.2268 0.1254 1.0
O O4 4 0.0000 0.1939 0.7500 1.0
] | [
[
1.1904296875,
-0.3798828125,
0.08001708984375,
-0.1400146484375,
0.199951171875,
0.040008544921875,
1.900390625,
-0.1300048828125,
-0.01000213623046875,
0.1800537109375,
-0.4599609375,
0.5,
0.27001953125,
0.0999755859375,
-0.1099853515625,
-0.3601074... | 442 |
mp-1094434 | Mg5Zn | data_[Mg10Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0266]
_cell_length_b [3.1541]
_cell_length_c [16.1335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg5Zn]
_chemical_formula_sum '[Mg10 Zn2]'
_cell_volume [255.7850]
_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 2 0.0000 0.0000 0.5611 1.0
Mg Mg1 2 0.0000 0.0000 0.8825 1.0
Mg Mg2 2 0.5000 0.0000 0.3304 1.0
Mg Mg3 2 0.5000 0.0000 0.6706 1.0
Mg Mg4 2 0.5000 0.0000 0.9995 1.0
Zn Zn5 2 0.0000 0.0000 0.2226 1.0
] | [
[
-0.260009765625,
0.0200042724609375,
0.1600341796875,
-0.39990234375,
-0.09002685546875,
0.08001708984375,
-0.07000732421875,
0.1099853515625,
0.01000213623046875,
-0.040008544921875,
-0.18994140625,
0.1700439453125,
0.1500244140625,
-0.09002685546875,
-... | 443 |
mp-11771 | CoCu2SnSe4 | data_[Co2Cu4Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.7038]
_cell_length_b [5.7038]
_cell_length_c [11.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [CoCu2SnSe4]
_chemical_formula_sum '[Co2 Cu4 Sn2 Se8]'
_cell_volume [367.2449]
_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 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.5000 0.2500 1.0
Sn Sn2 2 0.0000 0.0000 0.5000 1.0
Se Se3 8 0.2286 0.2286 0.8676 1.0
] | [
[
0.43994140625,
0.0999755859375,
0.22998046875,
0.040008544921875,
0.239990234375,
-0.01000213623046875,
0.5,
0.1400146484375,
-0.1500244140625,
0.1600341796875,
-0.1199951171875,
0.1199951171875,
0.22998046875,
-0.07000732421875,
-0.1800537109375,
-0... | 437 |
mp-182 | SrGa2 | data_[Sr1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.3569]
_cell_length_b [4.3569]
_cell_length_c [4.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrGa2]
_chemical_formula_sum '[Sr1 Ga2]'
_cell_volume [79.3034]
_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 0.0000 0.0000 0.0000 1.0
Ga Ga1 2 0.3333 0.6667 0.5000 1.0
] | [
[
0.300048828125,
0.1600341796875,
-0.0200042724609375,
-0.25,
0.0999755859375,
-0.1099853515625,
0.56982421875,
0.040008544921875,
-0.1400146484375,
0.040008544921875,
-0.2099609375,
0.300048828125,
0.1700439453125,
-0.1800537109375,
-0.340087890625,
... | 309 |
mp-974943 | HfZrTc2 | data_[Hf4Zr4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5643]
_cell_length_b [6.5643]
_cell_length_c [6.5643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfZrTc2]
_chemical_formula_sum '[Hf4 Zr4 Tc8]'
_cell_volume [282.8585]
_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
[
Hf Hf0 4 0.0000 0.0000 0.5000 1.0
Zr Zr1 4 0.0000 0.0000 0.0000 1.0
Tc Tc2 8 0.2500 0.2500 0.2500 1.0
] | [
[
1.0703125,
-0.52001953125,
0.040008544921875,
-0.260009765625,
0.07000732421875,
-0.1800537109375,
2.23046875,
0.05999755859375,
0.419921875,
0.22998046875,
-0.56982421875,
0.4599609375,
0.389892578125,
0.029998779296875,
-0.1600341796875,
-0.2099609... | 372 |
mp-1105830 | Zr2CuH5 | data_[Zr8Cu4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8778]
_cell_length_b [3.6499]
_cell_length_c [8.2866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2CuH5]
_chemical_formula_sum '[Zr8 Cu4 H20]'
_cell_volume [275.1288]
_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 4 0.0807 0.0000 0.8436 1.0
Zr Zr1 4 0.1739 0.5000 0.5740 1.0
Cu Cu2 4 0.1228 0.5000 0.1509 1.0
H H3 4 0.0345 0.5000 0.6719 1.0
H H4 4 0.1181 0.0000 0.1402 1.0
H H5 4 0.1354 0.0000 0.4235 1.0
H H6 4 0.1843 0.5000 0.9805 1.0
H H7 4 0.1844 0.0000 0.7029 1.0
] | [
[
0.81982421875,
-0.219970703125,
-0.18994140625,
-0.280029296875,
-0.2099609375,
0.029998779296875,
1.7900390625,
-0.040008544921875,
0.3701171875,
0.1500244140625,
-0.489990234375,
0.5,
0.300048828125,
0,
-0.340087890625,
-0.1800537109375,
0.0900... | 541 |
mp-1213119 | Dy2Cu(SiO3)4 | data_[Dy2Cu1Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8238]
_cell_length_b [7.1190]
_cell_length_c [7.8485]
_cell_angle_alpha [65.4615]
_cell_angle_beta [86.4461]
_cell_angle_gamma [77.0111]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2Cu(SiO3)4]
_chemical_formula_sum '[Dy2 Cu1 Si4 O12]'
_cell_volume [238.7564]
_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 2 0.0372 0.7721 0.4498 1.0
Si Si1 2 0.4254 0.3898 0.7965 1.0
Si Si2 2 0.4547 0.1789 0.2135 1.0
Cu Cu3 1 0.0000 0.0000 0.0000 1.0
O O4 2 0.2202 0.4231 0.6252 1.0
O O5 2 0.2350 0.0744 0.3728 1.0
O O6 2 0.2571 0.9886 0.7948 1.0
O O7 2 0.2642 0.7641 0.1955 1.0
O O8 2 0.2887 0.3000 0.0053 1.0
O O9 2 0.4437 0.6409 0.7354 1.0
] | [
[
0.340087890625,
-0.1300048828125,
-0.1199951171875,
-0.04998779296875,
0.1099853515625,
-0.1300048828125,
0.85986328125,
-0.01000213623046875,
0.029998779296875,
0.08001708984375,
-0.360107421875,
0.2099609375,
0.1800537109375,
-0.029998779296875,
-0.140... | 637 |
mp-15065 | Cu(IrS2)2 | data_[Cu8Ir16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9202]
_cell_length_b [9.9202]
_cell_length_c [9.9202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cu(IrS2)2]
_chemical_formula_sum '[Cu8 Ir16 S32]'
_cell_volume [976.2511]
_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
[
Cu Cu0 8 0.0000 0.0000 0.5000 1.0
Ir Ir1 16 0.1250 0.1250 0.1250 1.0
S S2 32 0.1146 0.3854 0.6146 1.0
] | [
[
0.22998046875,
0.040008544921875,
0.05999755859375,
-0.1400146484375,
-0.04998779296875,
-0.1400146484375,
0.509765625,
0.0999755859375,
0.04998779296875,
0.07000732421875,
-0.27001953125,
0.27001953125,
0.199951171875,
-0.1099853515625,
-0.25,
-0.09... | 381 |
mp-757010 | Li3Fe(NiO2)4 | data_[Li6Fe2Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1866]
_cell_length_b [5.8549]
_cell_length_c [5.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe(NiO2)4]
_chemical_formula_sum '[Li6 Fe2 Ni8 O16]'
_cell_volume [288.5280]
_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 4 0.2500 0.2500 0.5000 1.0
Li Li1 2 0.0000 0.0000 0.5000 1.0
Fe Fe2 2 0.0000 0.5000 0.0000 1.0
Ni Ni3 4 0.2500 0.2500 0.0000 1.0
Ni Ni4 2 0.0000 0.0000 0.0000 1.0
Ni Ni5 2 0.0000 0.5000 0.5000 1.0
O O6 8 0.0005 0.2563 0.2449 1.0
O O7 4 0.2407 0.5000 0.2207 1.0
O O8 4 0.2490 0.0000 0.2245 1.0
] | [
[
0.1600341796875,
-0.029998779296875,
0.0200042724609375,
-0.320068359375,
0.1300048828125,
-0.239990234375,
0.5,
0.199951171875,
-0.1600341796875,
-0.1400146484375,
-0.4599609375,
0.3701171875,
0.300048828125,
-0.1600341796875,
-0.219970703125,
-0.02... | 607 |
mp-1102079 | TmAsS | data_[Tm4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8306]
_cell_length_b [3.7898]
_cell_length_c [3.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmAsS]
_chemical_formula_sum '[Tm4 As4 S4]'
_cell_volume [242.4411]
_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
[
Tm Tm0 4 0.1458 0.7500 0.7794 1.0
As As1 4 0.0014 0.7500 0.2765 1.0
S S2 4 0.1874 0.2500 0.2796 1.0
] | [
[
0.239990234375,
-0.0200042724609375,
-0.04998779296875,
-0.1500244140625,
0.08001708984375,
-0.07000732421875,
0.6201171875,
0.029998779296875,
0.040008544921875,
0.09002685546875,
-0.219970703125,
0.280029296875,
0.199951171875,
-0.040008544921875,
-0.1... | 371 |
mp-777580 | V5O12 | data_[V5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9654]
_cell_length_b [5.3289]
_cell_length_c [7.4963]
_cell_angle_alpha [83.2832]
_cell_angle_beta [89.9052]
_cell_angle_gamma [89.2746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5O12]
_chemical_formula_sum '[V5 O12]'
_cell_volume [196.9755]
_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
[
V V0 1 0.0042 0.5963 0.2771 1.0
V V1 1 0.0251 0.9998 0.5178 1.0
V V2 1 0.4718 0.4940 0.9829 1.0
V V3 1 0.5181 0.4906 0.5147 1.0
V V4 1 0.9860 0.0162 0.9836 1.0
O O5 1 0.0993 0.9321 0.2296 1.0
O O6 1 0.1861 0.2683 0.9333 1.0
O O7 1 0.1926 0.6586 0.5193 1.0
O O8 1 0.3146 0.7722 0.9266 1.0
O O9 1 0.3164 0.1544 0.5376 1.0
O O10 1 0.3233 0.4618 0.2362 1.0
O O11 1 0.6057 0.4732 0.7300 1.0
O O12 1 0.6910 0.1535 0.0299 1.0
O O13 1 0.7126 0.7564 0.4223 1.0
O O14 1 0.8235 0.6263 0.0740 1.0
O O15 1 0.8317 0.3013 0.4135 1.0
O O16 1 0.8982 0.9635 0.7310 1.0
] | [
[
0.72021484375,
-0.31005859375,
0.029998779296875,
-0.6298828125,
-0.419921875,
-0.25,
1.1796875,
-0.219970703125,
0.7998046875,
-0.409912109375,
-0.25,
0.58984375,
-0.029998779296875,
0.1500244140625,
-0.47998046875,
0.1400146484375,
0.0800170898... | 813 |
mp-1217458 | TbUTe6 | data_[Tb2U2Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3888]
_cell_length_b [4.3870]
_cell_length_c [25.4380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TbUTe6]
_chemical_formula_sum '[Tb2 U2 Te12]'
_cell_volume [489.7783]
_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
[
Tb Tb0 2 0.5000 0.0000 0.8322 1.0
U U1 2 0.0000 0.0000 0.1659 1.0
Te Te2 2 0.0000 0.0000 0.2927 1.0
Te Te3 2 0.0000 0.0000 0.5749 1.0
Te Te4 2 0.0000 0.0000 0.9284 1.0
Te Te5 2 0.5000 0.0000 0.0748 1.0
Te Te6 2 0.5000 0.0000 0.4279 1.0
Te Te7 2 0.5000 0.0000 0.7033 1.0
] | [
[
0.5498046875,
0.01000213623046875,
-0.05999755859375,
-0.04998779296875,
0.1199951171875,
-0.09002685546875,
0.72998046875,
-0.0200042724609375,
0.0200042724609375,
0.0999755859375,
-0.1700439453125,
0.300048828125,
0.300048828125,
-0.0999755859375,
-0.2... | 539 |
mp-1519374 | Eu2ZrFeO6 | data_[Eu8Zr4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1170]
_cell_length_b [8.1170]
_cell_length_c [8.1170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2ZrFeO6]
_chemical_formula_sum '[Eu8 Zr4 Fe4 O24]'
_cell_volume [534.7855]
_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
[
Eu Eu0 8 0.2500 0.2500 0.2500 1.0
Zr Zr1 4 0.0000 0.0000 0.5000 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2445 1.0
] | [
[
0.320068359375,
0.1099853515625,
-0.05999755859375,
-0.08001708984375,
0.0999755859375,
0.040008544921875,
0.5498046875,
0.040008544921875,
-0.04998779296875,
0.07000732421875,
-0.25,
0.25,
0.340087890625,
-0.18994140625,
-0.2900390625,
-0.2800292968... | 439 |
mp-1095675 | CeAsS | data_[Ce4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.0836]
_cell_length_b [3.9510]
_cell_length_c [3.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeAsS]
_chemical_formula_sum '[Ce4 As4 S4]'
_cell_volume [266.0493]
_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
[
Ce Ce0 4 0.1456 0.2500 0.7819 1.0
As As1 4 0.0014 0.2500 0.2791 1.0
S S2 4 0.1845 0.7500 0.2820 1.0
] | [
[
0.81005859375,
-0.18994140625,
-0.1500244140625,
-0.01000213623046875,
0.08001708984375,
-0.1400146484375,
1.2099609375,
-0.05999755859375,
0.1800537109375,
0.1199951171875,
-0.219970703125,
0.27001953125,
0.2900390625,
-0.04998779296875,
-0.2099609375,
... | 371 |
mp-996953 | CuHO2 | data_[Cu2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4857]
_cell_length_b [2.7900]
_cell_length_c [4.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuHO2]
_chemical_formula_sum '[Cu2 H2 O4]'
_cell_volume [79.4998]
_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
[
Cu Cu0 2 0.0000 0.5000 0.0000 1.0
H H1 2 0.0000 0.0000 0.5000 1.0
O O2 4 0.0788 0.0000 0.7645 1.0
] | [
[
0.2900390625,
-0.0999755859375,
0.5,
-0.91015625,
0.1199951171875,
0.04998779296875,
0.740234375,
0.1600341796875,
-0.219970703125,
-0.0999755859375,
-0.219970703125,
0.8701171875,
-0.029998779296875,
0.1800537109375,
-0.35009765625,
0.1500244140625,... | 370 |
mp-1079408 | Li5In4 | data_[Li5In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7748]
_cell_length_b [4.7748]
_cell_length_c [8.9755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li5In4]
_chemical_formula_sum '[Li5 In4]'
_cell_volume [177.2179]
_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 2 0.3333 0.6667 0.6174 1.0
Li Li1 2 0.3333 0.6667 0.9517 1.0
Li Li2 1 0.0000 0.0000 0.5000 1.0
In In3 2 0.0000 0.0000 0.1650 1.0
In In4 2 0.3333 0.6667 0.2971 1.0
] | [
[
-0.01000213623046875,
0.04998779296875,
0.1300048828125,
-0.419921875,
-0.04998779296875,
-0.01000213623046875,
0.1700439453125,
0.18994140625,
-0.1800537109375,
-0.040008544921875,
-0.2900390625,
0.3798828125,
0.18994140625,
-0.1400146484375,
-0.2900390... | 410 |
mp-1079146 | Th3Si2 | data_[Th6Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8390]
_cell_length_b [7.8390]
_cell_length_c [4.1658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Th3Si2]
_chemical_formula_sum '[Th6 Si4]'
_cell_volume [255.9891]
_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
[
Th Th0 4 0.1812 0.3188 0.5000 1.0
Th Th1 2 0.0000 0.0000 0.0000 1.0
Si Si2 4 0.1125 0.6125 0.0000 1.0
] | [
[
1.0302734375,
-0.35009765625,
-0.2900390625,
-0.09002685546875,
-0.1700439453125,
-0.1600341796875,
1.7099609375,
-0.1300048828125,
0.35009765625,
0.1400146484375,
-0.509765625,
0.43994140625,
0.2900390625,
0.040008544921875,
-0.2099609375,
-0.099975... | 343 |
mp-1221807 | Mn3Al2V3 | data_[Mn9Al6V9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1968]
_cell_length_b [4.1968]
_cell_length_c [20.5354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn3Al2V3]
_chemical_formula_sum '[Mn9 Al6 V9]'
_cell_volume [313.2425]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.2498 1.0
Mn Mn1 3 0.0000 0.0000 0.5014 1.0
Mn Mn2 3 0.0000 0.0000 0.9986 1.0
Al Al3 3 0.0000 0.0000 0.1258 1.0
Al Al4 3 0.0000 0.0000 0.6243 1.0
V V5 3 0.0000 0.0000 0.3747 1.0
V V6 3 0.0000 0.0000 0.7504 1.0
V V7 3 0.0000 0.0000 0.8753 1.0
] | [
[
-0.0999755859375,
0.1400146484375,
0.280029296875,
-0.219970703125,
0.0200042724609375,
0.2099609375,
0.360107421875,
0.18994140625,
-0.1700439453125,
0.1500244140625,
-0.18994140625,
0.1300048828125,
0.22998046875,
-0.029998779296875,
-0.1800537109375,
... | 541 |
mp-867251 | LiZn2Pt | data_[Li4Zn8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1152]
_cell_length_b [6.1152]
_cell_length_c [6.1152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiZn2Pt]
_chemical_formula_sum '[Li4 Zn8 Pt4]'
_cell_volume [228.6827]
_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
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Zn Zn1 8 0.2500 0.2500 0.2500 1.0
Pt Pt2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.040008544921875,
0.04998779296875,
0.07000732421875,
-0.389892578125,
-0.0200042724609375,
-0.0999755859375,
0.35009765625,
0.199951171875,
-0.1800537109375,
-0.0999755859375,
-0.39990234375,
0.389892578125,
0.2099609375,
-0.1300048828125,
-0.270019531... | 372 |
mp-758054 | LiAgF4 | data_[Li4Ag4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5235]
_cell_length_b [5.7859]
_cell_length_c [5.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAgF4]
_chemical_formula_sum '[Li4 Ag4 F16]'
_cell_volume [352.0426]
_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
[
Li Li0 4 0.0000 0.1039 0.7500 1.0
Ag Ag1 4 0.2500 0.2500 0.5000 1.0
F F2 8 0.1058 0.0776 0.5305 1.0
F F3 8 0.1478 0.4151 0.2027 1.0
] | [
[
0.320068359375,
0.05999755859375,
0.07000732421875,
-0.330078125,
0.2099609375,
-0.08001708984375,
0.43994140625,
0.260009765625,
-0.260009765625,
-0.1800537109375,
-0.409912109375,
0.429931640625,
0.39990234375,
-0.2099609375,
-0.300048828125,
-0.08... | 408 |
mp-20404 | Sm2InPd2 | data_[Sm4In2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8178]
_cell_length_b [7.8178]
_cell_length_c [3.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sm2InPd2]
_chemical_formula_sum '[Sm4 In2 Pd4]'
_cell_volume [234.4508]
_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 4 0.1751 0.3249 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.1270 0.6270 0.0000 1.0
] | [
[
0.1800537109375,
0,
-0.0200042724609375,
-0.0999755859375,
0.01000213623046875,
-0.029998779296875,
0.47998046875,
0.01000213623046875,
0.029998779296875,
0.029998779296875,
-0.280029296875,
0.22998046875,
0.239990234375,
-0.0999755859375,
-0.14001464843... | 373 |
mp-30927 | CsAs4F13 | data_[Cs2As8F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.7890]
_cell_length_b [9.7890]
_cell_length_c [6.8545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CsAs4F13]
_chemical_formula_sum '[Cs2 As8 F26]'
_cell_volume [656.8329]
_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
[
Cs Cs0 2 0.0000 0.0000 0.0000 1.0
As As1 8 0.0171 0.3064 0.4819 1.0
F F2 8 0.0774 0.1681 0.6365 1.0
F F3 8 0.0831 0.6473 0.9243 1.0
F F4 8 0.1157 0.2414 0.2843 1.0
F F5 2 0.0000 0.5000 0.2500 1.0
] | [
[
0.1600341796875,
0.320068359375,
0.1300048828125,
-0.3701171875,
0.1400146484375,
0.05999755859375,
-0.029998779296875,
0.2099609375,
-0.419921875,
-0.1700439453125,
-0.1300048828125,
0.27001953125,
0.360107421875,
-0.260009765625,
-0.2900390625,
-0.... | 474 |
mp-1228640 | B12S | data_[B36S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5916]
_cell_length_b [5.5916]
_cell_length_c [12.3401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [B12S]
_chemical_formula_sum '[B36 S3]'
_cell_volume [334.1384]
_cell_formula_units_Z [3]
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 B0 9 0.0098 0.5049 0.1911 1.0
B B1 9 0.0136 0.5068 0.8074 1.0
B B2 9 0.1095 0.8905 0.3852 1.0
B B3 9 0.2161 0.1080 0.6120 1.0
S S4 3 0.0000 0.0000 0.9136 1.0
] | [
[
0.489990234375,
-0.449951171875,
-0.239990234375,
-0.389892578125,
-0.09002685546875,
-0.199951171875,
1.5302734375,
0.0200042724609375,
0.31005859375,
-0.0200042724609375,
-0.64013671875,
0.360107421875,
0.260009765625,
-0.01000213623046875,
-0.20996093... | 413 |
mp-1280748 | Y(FeO2)2 | data_[Y4Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0943]
_cell_length_b [3.5086]
_cell_length_c [6.1377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y(FeO2)2]
_chemical_formula_sum '[Y4 Fe8 O16]'
_cell_volume [366.2291]
_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
[
Y Y0 4 0.2487 0.0000 0.2467 1.0
Fe Fe1 4 0.0697 0.5000 0.3594 1.0
Fe Fe2 4 0.0706 0.0000 0.8598 1.0
O O3 4 0.0532 0.5000 0.6704 1.0
O O4 4 0.0611 0.0000 0.1977 1.0
O O5 4 0.1849 0.5000 0.4021 1.0
O O6 4 0.1899 0.0000 0.8970 1.0
] | [
[
0.5498046875,
-0.260009765625,
-0.04998779296875,
-0.0999755859375,
0.1500244140625,
-0.239990234375,
1.1796875,
-0.01000213623046875,
0.0999755859375,
0.09002685546875,
-0.22998046875,
0.27001953125,
0.1300048828125,
0.07000732421875,
-0.04998779296875,... | 509 |
mp-1225322 | Dy4Te7 | data_[Dy4Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.3636]
_cell_length_b [4.3636]
_cell_length_c [17.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Dy4Te7]
_chemical_formula_sum '[Dy4 Te7]'
_cell_volume [334.6593]
_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 2 0.0000 0.5000 0.1281 1.0
Dy Dy1 2 0.0000 0.5000 0.6380 1.0
Te Te2 2 0.0000 0.5000 0.3100 1.0
Te Te3 2 0.0000 0.5000 0.8199 1.0
Te Te4 1 0.0000 0.0000 0.0000 1.0
Te Te5 1 0.0000 0.0000 0.5000 1.0
Te Te6 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.340087890625,
0.05999755859375,
-0.04998779296875,
-0.01000213623046875,
0.09002685546875,
-0.09002685546875,
0.5,
-0.0200042724609375,
-0.0999755859375,
0.07000732421875,
-0.22998046875,
0.2099609375,
0.1700439453125,
-0.08001708984375,
-0.18005371093... | 476 |
mp-1222019 | MgCdTe2 | data_[Mg3Cd3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6523]
_cell_length_b [4.6523]
_cell_length_c [22.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgCdTe2]
_chemical_formula_sum '[Mg3 Cd3 Te6]'
_cell_volume [425.8332]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.5005 1.0
Cd Cd1 3 0.0000 0.0000 0.9997 1.0
Te Te2 3 0.0000 0.0000 0.3766 1.0
Te Te3 3 0.0000 0.0000 0.8733 1.0
] | [
[
-0.09002685546875,
0.1500244140625,
0.1600341796875,
-0.330078125,
0.219970703125,
0.07000732421875,
-0.07000732421875,
0.18994140625,
-0.39990234375,
-0.040008544921875,
-0.22998046875,
0.330078125,
0.1700439453125,
-0.1199951171875,
-0.300048828125,
... | 407 |
mp-1183404 | Be3Cu | data_[Be12Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2162]
_cell_length_b [5.2162]
_cell_length_c [5.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Be3Cu]
_chemical_formula_sum '[Be12 Cu4]'
_cell_volume [141.9285]
_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 8 0.2500 0.2500 0.2500 1.0
Be Be1 4 0.0000 0.0000 0.5000 1.0
Cu Cu2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.07000732421875,
-0.199951171875,
-0.04998779296875,
-0.5498046875,
-0.1400146484375,
0.1099853515625,
0.72998046875,
0.199951171875,
0.260009765625,
-0.07000732421875,
-0.429931640625,
0.260009765625,
0.219970703125,
-0.0200042724609375,
-0.3100585937... | 344 |
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