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-1246966 | LuMgCrS4 | data_[Lu4Mg4Cr4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4319]
_cell_length_b [7.5765]
_cell_length_c [10.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LuMgCrS4]
_chemical_formula_sum '[Lu4 Mg4 Cr4 S16]'
_cell_volume [596.8748]
_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 4 0.0000 0.0000 0.5000 1.0
Mg Mg1 4 0.0000 0.2500 0.1253 1.0
Cr Cr2 4 0.2500 0.2500 0.7500 1.0
S S3 8 0.0000 0.0330 0.7517 1.0
S S4 8 0.2465 0.2500 0.5196 1.0
] | [
[
0.64990234375,
-0.1400146484375,
-0.0200042724609375,
-0.1099853515625,
0.1700439453125,
0.029998779296875,
1.009765625,
0,
-0.029998779296875,
0.0999755859375,
-0.1700439453125,
0.320068359375,
0.22998046875,
-0.029998779296875,
-0.1500244140625,
-0... | 470 |
mp-1114677 | Rb3SbF6 | data_[Rb12Sb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7482]
_cell_length_b [9.7482]
_cell_length_c [9.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb3SbF6]
_chemical_formula_sum '[Rb12 Sb4 F24]'
_cell_volume [926.3547]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
Rb Rb1 4 0.0000 0.0000 0.5000 1.0
Sb Sb2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2260 1.0
] | [
[
0,
0.300048828125,
0.1199951171875,
-0.300048828125,
-0.01000213623046875,
0.029998779296875,
-0.280029296875,
0.199951171875,
-0.1700439453125,
-0.08001708984375,
-0.0999755859375,
0.1600341796875,
0.35009765625,
-0.219970703125,
-0.260009765625,
-0... | 411 |
mp-1224996 | Gd8Sb3O8 | data_[Gd16Sb6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.6401]
_cell_length_b [3.8044]
_cell_length_c [15.3507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Gd8Sb3O8]
_chemical_formula_sum '[Gd16 Sb6 O16]'
_cell_volume [760.4995]
_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 0.0444 0.4997 0.8303 1.0
Gd Gd1 4 0.1226 0.0001 0.6527 1.0
Gd Gd2 4 0.1429 0.5000 0.4303 1.0
Gd Gd3 4 0.2200 0.5010 0.0890 1.0
Sb Sb4 4 0.1714 0.9989 0.2663 1.0
Sb Sb5 2 0.0000 0.0445 0.0000 1.0
O O6 4 0.0297 0.4999 0.6322 1.0
O O7 4 0.1174 0.0017 0.7985 1.0
O O8 4 0.1656 0.9998 0.5146 1.0
O O9 4 0.2031 0.5033 0.9343 1.0
] | [
[
0.509765625,
-0.04998779296875,
-0.09002685546875,
-0.040008544921875,
0.1099853515625,
-0.0999755859375,
0.85986328125,
0,
0.01000213623046875,
0.1099853515625,
-0.219970703125,
0.1800537109375,
0.199951171875,
-0.029998779296875,
-0.1600341796875,
... | 610 |
mp-637255 | Ti2Sn3 | data_[Ti16Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9921]
_cell_length_b [20.1017]
_cell_length_c [7.0585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti2Sn3]
_chemical_formula_sum '[Ti16 Sn24]'
_cell_volume [850.2031]
_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
[
Ti Ti0 8 0.0000 0.0808 0.0481 1.0
Ti Ti1 8 0.2500 0.1633 0.7500 1.0
Sn Sn2 8 0.0000 0.1220 0.4260 1.0
Sn Sn3 8 0.0000 0.2246 0.0729 1.0
Sn Sn4 8 0.2500 0.0207 0.7500 1.0
] | [
[
0.66015625,
0.040008544921875,
-0.07000732421875,
-0.199951171875,
-0.0999755859375,
0.1600341796875,
0.89013671875,
0.04998779296875,
0.1099853515625,
0.1500244140625,
-0.1600341796875,
0.239990234375,
0.2900390625,
-0.08001708984375,
-0.340087890625,
... | 413 |
mp-1078713 | Tb(SiIr)2 | data_[Tb2Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1402]
_cell_length_b [4.1402]
_cell_length_c [9.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Tb(SiIr)2]
_chemical_formula_sum '[Tb2 Si4 Ir4]'
_cell_volume [169.2209]
_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 0.0000 0.5000 0.2547 1.0
Si Si1 2 0.0000 0.0000 0.5000 1.0
Si Si2 2 0.0000 0.5000 0.8690 1.0
Ir Ir3 2 0.0000 0.0000 0.0000 1.0
Ir Ir4 2 0.0000 0.5000 0.6283 1.0
] | [
[
0.60986328125,
-0.09002685546875,
-0.1199951171875,
-0.09002685546875,
0.04998779296875,
-0.1099853515625,
1.16015625,
-0.029998779296875,
0.1300048828125,
0.1600341796875,
-0.35009765625,
0.3701171875,
0.27001953125,
-0.029998779296875,
-0.260009765625,... | 440 |
mp-1217070 | Ti2RePt | data_[Ti2Re1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Re 1.9000 1.3500 0.7125
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1839]
_cell_length_b [3.1839]
_cell_length_c [6.1293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti2RePt]
_chemical_formula_sum '[Ti2 Re1 Pt1]'
_cell_volume [62.1338]
_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 2 0.5000 0.5000 0.2591 1.0
Re Re1 1 0.0000 0.0000 0.5000 1.0
Pt Pt2 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.83984375,
-0.199951171875,
0.07000732421875,
-0.280029296875,
-0.07000732421875,
0.029998779296875,
1.4501953125,
0.05999755859375,
0.1700439453125,
0.1600341796875,
-0.320068359375,
0.320068359375,
0.320068359375,
-0.040008544921875,
-0.219970703125,
... | 371 |
mp-1185211 | LaY3 | data_[La2Y6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1609]
_cell_length_b [5.1609]
_cell_length_c [10.2384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaY3]
_chemical_formula_sum '[La2 Y6]'
_cell_volume [272.6968]
_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 0.0000 0.0000 1.0
Y Y1 4 0.0000 0.5000 0.2500 1.0
Y Y2 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.52001953125,
-0.08001708984375,
-0.08001708984375,
-0.1099853515625,
-0.1700439453125,
0,
0.9501953125,
-0.040008544921875,
0.1099853515625,
0.18994140625,
-0.389892578125,
0.39990234375,
0.340087890625,
-0.040008544921875,
-0.2900390625,
-0.090026... | 343 |
mp-1094587 | LiMg2 | data_[Li4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0142]
_cell_length_b [3.1516]
_cell_length_c [16.5781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiMg2]
_chemical_formula_sum '[Li4 Mg8]'
_cell_volume [261.9792]
_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 2 0.5000 0.0000 0.2225 1.0
Li Li1 2 0.5000 0.0000 0.8890 1.0
Mg Mg2 2 0.0000 0.0000 0.3328 1.0
Mg Mg3 2 0.0000 0.0000 0.6679 1.0
Mg Mg4 2 0.0000 0.0000 0.9989 1.0
Mg Mg5 2 0.5000 0.0000 0.5555 1.0
] | [
[
-0.029998779296875,
0.029998779296875,
0.1800537109375,
-0.300048828125,
-0.0200042724609375,
-0.05999755859375,
0.09002685546875,
0.1500244140625,
-0.1800537109375,
-0.040008544921875,
-0.219970703125,
0.25,
0.1600341796875,
-0.1199951171875,
-0.1800537... | 441 |
mp-1219047 | SmYCo17 | data_[Sm3Y3Co51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.3428]
_cell_length_b [8.3428]
_cell_length_c [12.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmYCo17]
_chemical_formula_sum '[Sm3 Y3 Co51]'
_cell_volume [731.2876]
_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
[
Sm Sm0 3 0.0000 0.0000 0.3443 1.0
Y Y1 3 0.0000 0.0000 0.6567 1.0
Co Co2 18 0.0464 0.3793 0.6665 1.0
Co Co3 9 0.0008 0.5004 0.4996 1.0
Co Co4 9 0.0026 0.5013 0.8468 1.0
Co Co5 9 0.1683 0.3366 0.4870 1.0
Co Co6 3 0.0000 0.0000 0.0957 1.0
Co Co7 3 0.0000 0.0000 0.9038 1.0
] | [
[
0.1400146484375,
-0.1300048828125,
-0.0999755859375,
-0.22998046875,
0.0200042724609375,
-0.040008544921875,
0.68017578125,
0.05999755859375,
0.1300048828125,
0.04998779296875,
-0.39990234375,
0.320068359375,
0.25,
-0.08001708984375,
-0.199951171875,
... | 543 |
mp-753192 | Yb4Sb2O | data_[Yb8Sb4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6480]
_cell_length_b [4.6480]
_cell_length_c [16.1893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Yb4Sb2O]
_chemical_formula_sum '[Yb8 Sb4 O2]'
_cell_volume [349.7530]
_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
[
Yb Yb0 4 0.0000 0.0000 0.3369 1.0
Yb Yb1 4 0.0000 0.5000 0.0000 1.0
Sb Sb2 4 0.0000 0.0000 0.1393 1.0
O O3 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.05999755859375,
0.05999755859375,
-0.07000732421875,
-0.1099853515625,
-0.029998779296875,
-0.040008544921875,
0.35009765625,
-0.01000213623046875,
0.0200042724609375,
0.029998779296875,
-0.18994140625,
0.1600341796875,
0.1500244140625,
-0.08001708984375,
... | 407 |
mp-768963 | SrLaCl5 | data_[Sr2La2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4548]
_cell_length_b [4.2705]
_cell_length_c [13.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrLaCl5]
_chemical_formula_sum '[Sr2 La2 Cl10]'
_cell_volume [417.1952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.4580 0.2500 0.6474 1.0
La La1 2 0.0491 0.7500 0.8394 1.0
Cl Cl2 2 0.0459 0.2500 0.6861 1.0
Cl Cl3 2 0.1430 0.7500 0.0657 1.0
Cl Cl4 2 0.3085 0.7500 0.5235 1.0
Cl Cl5 2 0.3161 0.2500 0.2601 1.0
Cl Cl6 2 0.3243 0.2500 0.8787 1.0
] | [
[
0.2900390625,
0.1400146484375,
0.08001708984375,
-0.2099609375,
0.260009765625,
-0.08001708984375,
0.449951171875,
0.1300048828125,
-0.18994140625,
-0.029998779296875,
-0.1700439453125,
0.22998046875,
0.25,
-0.1400146484375,
-0.260009765625,
-0.09002... | 506 |
mp-1520883 | SrSmEuSbO6 | data_[Sr2Sm2Eu2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8679]
_cell_length_b [6.0090]
_cell_length_c [8.3948]
_cell_angle_alpha [89.9064]
_cell_angle_beta [89.6285]
_cell_angle_gamma [89.9832]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrSmEuSbO6]
_chemical_formula_sum '[Sr2 Sm2 Eu2 Sb2 O12]'
_cell_volume [295.9964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.4875 0.5473 0.7491 1.0
Sm Sm1 1 0.0000 0.5000 0.5000 1.0
Sm Sm2 1 0.5000 0.0000 0.0000 1.0
Eu Eu3 2 0.0133 0.0487 0.7511 1.0
Sb Sb4 1 0.0000 0.5000 0.0000 1.0
Sb Sb5 1 0.5000 0.0000 0.5000 1.0
O O6 2 0.0903 0.5317 0.2318 1.0
O O7 2 0.1830 0.7796 0.9488 1.0
O O8 2 0.2220 0.8115 0.5506 1.0
O O9 2 0.2769 0.3095 0.9518 1.0
O O10 2 0.3145 0.2774 0.5505 1.0
O O11 2 0.4026 0.0270 0.2684 1.0
] | [
[
0.1600341796875,
0.08001708984375,
0.040008544921875,
-0.22998046875,
0.199951171875,
-0.1099853515625,
0.52001953125,
0.1099853515625,
-0.08001708984375,
0,
-0.1800537109375,
0.22998046875,
0.219970703125,
-0.1199951171875,
-0.2099609375,
-0.1099853... | 731 |
mp-1549 | TbPt3 | data_[Tb1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1318]
_cell_length_b [4.1318]
_cell_length_c [4.1318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbPt3]
_chemical_formula_sum '[Tb1 Pt3]'
_cell_volume [70.5368]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Pt Pt1 3 0.0000 0.5000 0.5000 1.0
] | [
[
0.47998046875,
-0.04998779296875,
-0.09002685546875,
-0.1199951171875,
0.18994140625,
-0.1199951171875,
0.9599609375,
-0.0200042724609375,
0.0200042724609375,
0.1300048828125,
-0.35009765625,
0.39990234375,
0.35009765625,
-0.08001708984375,
-0.25,
-0... | 308 |
mp-1225663 | DyGaCu | data_[Dy4Ga4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0098]
_cell_length_b [4.3750]
_cell_length_c [7.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [DyGaCu]
_chemical_formula_sum '[Dy4 Ga4 Cu4]'
_cell_volume [230.1090]
_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
[
Dy Dy0 4 0.0379 0.5000 0.7952 1.0
Ga Ga1 4 0.1674 0.0000 0.6154 1.0
Cu Cu2 4 0.1656 0.0000 0.2136 1.0
] | [
[
0.18994140625,
0.029998779296875,
-0.05999755859375,
-0.09002685546875,
-0.08001708984375,
-0.01000213623046875,
0.5400390625,
0,
0.08001708984375,
0.1099853515625,
-0.31005859375,
0.219970703125,
0.219970703125,
-0.07000732421875,
-0.2099609375,
-0.... | 372 |
mp-640444 | Tb5NiPb3 | data_[Tb10Ni2Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.2105]
_cell_length_b [9.2105]
_cell_length_c [6.7205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Tb5NiPb3]
_chemical_formula_sum '[Tb10 Ni2 Pb6]'
_cell_volume [493.7445]
_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 6 0.0000 0.2389 0.2500 1.0
Tb Tb1 4 0.3333 0.6667 0.5000 1.0
Ni Ni2 2 0.0000 0.0000 0.0000 1.0
Pb Pb3 6 0.0000 0.3989 0.7500 1.0
] | [
[
0.509765625,
0.01000213623046875,
0.01000213623046875,
-0.029998779296875,
0,
-0.05999755859375,
0.8798828125,
-0.01000213623046875,
0.0200042724609375,
0.1500244140625,
-0.25,
0.239990234375,
0.280029296875,
-0.07000732421875,
-0.18994140625,
-0.130... | 409 |
mp-1207169 | CaH3Pd | data_[Ca1H3Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7271]
_cell_length_b [3.7271]
_cell_length_c [3.7271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaH3Pd]
_chemical_formula_sum '[Ca1 H3 Pd1]'
_cell_volume [51.7732]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1.0
H H1 3 0.0000 0.0000 0.5000 1.0
Pd Pd2 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.07000732421875,
0.01000213623046875,
-0.08001708984375,
-0.280029296875,
0.01000213623046875,
-0.1300048828125,
0.5498046875,
0.04998779296875,
0.04998779296875,
0,
-0.320068359375,
0.320068359375,
0.18994140625,
-0.09002685546875,
-0.18994140625,
... | 371 |
mp-862842 | LiPm2Pt | data_[Li4Pm8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2406]
_cell_length_b [7.2406]
_cell_length_c [7.2406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiPm2Pt]
_chemical_formula_sum '[Li4 Pm8 Pt4]'
_cell_volume [379.6031]
_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
Pm Pm1 8 0.2500 0.2500 0.2500 1.0
Pt Pt2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1199951171875,
0,
0.1199951171875,
-0.35009765625,
-0.01000213623046875,
0.01000213623046875,
-0.040008544921875,
0.239990234375,
-0.07000732421875,
0,
-0.27001953125,
0.300048828125,
0.219970703125,
-0.1700439453125,
-0.22998046875,
-0.1500244140... | 372 |
mp-1185174 | LaEuAu2 | data_[La4Eu4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Eu 1.2000 1.8500 1.1985
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5641]
_cell_length_b [7.5641]
_cell_length_c [7.5641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaEuAu2]
_chemical_formula_sum '[La4 Eu4 Au8]'
_cell_volume [432.7808]
_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
[
La La0 4 0.0000 0.0000 0.0000 1.0
Eu Eu1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.60009765625,
-0.1300048828125,
-0.09002685546875,
0.0200042724609375,
-0.01000213623046875,
-0.1800537109375,
0.8798828125,
-0.07000732421875,
0.04998779296875,
0.1300048828125,
-0.27001953125,
0.27001953125,
0.22998046875,
-0.01000213623046875,
-0.130... | 372 |
mp-1206446 | Rb3ErF6 | data_[Rb6Er2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1316]
_cell_length_b [7.1316]
_cell_length_c [9.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3ErF6]
_chemical_formula_sum '[Rb6 Er2 F12]'
_cell_volume [485.6911]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
Rb Rb1 2 0.0000 0.0000 0.5000 1.0
Er Er2 2 0.0000 0.0000 0.0000 1.0
F F3 8 0.0000 0.3011 0.0000 1.0
F F4 4 0.0000 0.0000 0.2284 1.0
] | [
[
-0.029998779296875,
0.2900390625,
0.0999755859375,
-0.280029296875,
-0.029998779296875,
0,
-0.260009765625,
0.18994140625,
-0.1500244140625,
-0.0999755859375,
-0.18994140625,
0.1700439453125,
0.389892578125,
-0.239990234375,
-0.300048828125,
-0.27001... | 441 |
mp-23067 | K2PdCl6 | data_[K8Pd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9888]
_cell_length_b [9.9888]
_cell_length_c [9.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2PdCl6]
_chemical_formula_sum '[K8 Pd4 Cl24]'
_cell_volume [996.6491]
_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
Pd Pd1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 24 0.0000 0.0000 0.2350 1.0
] | [
[
0.260009765625,
0.280029296875,
0.05999755859375,
-0.3701171875,
0.1700439453125,
-0.029998779296875,
0.1500244140625,
0.22998046875,
-0.35009765625,
-0.1500244140625,
-0.260009765625,
0.3701171875,
0.5,
-0.300048828125,
-0.419921875,
-0.180053710937... | 376 |
mp-1295957 | BaCoO3 | data_[Ba4Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9171]
_cell_length_b [5.7213]
_cell_length_c [4.8538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCoO3]
_chemical_formula_sum '[Ba4 Co4 O12]'
_cell_volume [275.3948]
_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
[
Ba Ba0 4 0.1665 0.5000 0.2499 1.0
Co Co1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0731 0.2199 0.7462 1.0
O O3 4 0.1460 0.0000 0.2401 1.0
] | [
[
-12.34375,
3.76953125,
0.85986328125,
-1.7197265625,
1.8203125,
1.5595703125,
-14.0703125,
-0.029998779296875,
-8.921875,
-2.44921875,
2.5703125,
1.01953125,
-0.919921875,
-0.740234375,
0.330078125,
1.51953125,
-0.52001953125,
5.8984375,
... | 406 |
mp-8945 | YSnF7 | data_[Y2Sn2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0490]
_cell_length_b [5.7876]
_cell_length_c [8.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [YSnF7]
_chemical_formula_sum '[Y2 Sn2 F14]'
_cell_volume [281.9752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.1543 0.7536 0.1890 1.0
Sn Sn1 2 0.3148 0.7599 0.7259 1.0
F F2 2 0.0276 0.4717 0.0128 1.0
F F3 2 0.0681 0.5238 0.7036 1.0
F F4 2 0.0976 0.0269 0.7051 1.0
F F5 2 0.2722 0.7556 0.4802 1.0
F F6 2 0.3693 0.7615 0.9725 1.0
F F7 2 0.4366 0.4921 0.2640 1.0
F F8 2 0.4428 0.0167 0.2571 1.0
] | [
[
0.7099609375,
-0.239990234375,
-0.05999755859375,
-0.1099853515625,
0.27001953125,
-0.2099609375,
1.2900390625,
-0.0200042724609375,
0,
0.04998779296875,
-0.280029296875,
0.35009765625,
0.25,
0.0200042724609375,
-0.1300048828125,
-0.1700439453125,
... | 571 |
mp-7632 | NiMoP | data_[Ni3Mo3P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.8572]
_cell_length_b [5.8572]
_cell_length_c [3.7499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NiMoP]
_chemical_formula_sum '[Ni3 Mo3 P3]'
_cell_volume [111.4109]
_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
[
Ni Ni0 3 0.0000 0.2510 0.0000 1.0
Mo Mo1 3 0.0000 0.5862 0.5000 1.0
P P2 2 0.3333 0.6667 0.0000 1.0
P P3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.429931640625,
-0.04998779296875,
-0.469970703125,
-0.35009765625,
0.0200042724609375,
-0.1199951171875,
1.41015625,
0.1400146484375,
0.31005859375,
-0.040008544921875,
-0.759765625,
0.6201171875,
0.409912109375,
-0.1800537109375,
-0.56982421875,
0.... | 405 |
mp-1798 | CeMg3 | data_[Ce4Mg12]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3861]
_cell_length_b [7.3861]
_cell_length_c [7.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeMg3]
_chemical_formula_sum '[Ce4 Mg12]'
_cell_volume [402.9458]
_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 8 0.2500 0.2500 0.2500 1.0
Mg Mg2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.56982421875,
-0.18994140625,
-0.09002685546875,
-0.029998779296875,
-0.09002685546875,
-0.05999755859375,
1,
-0.2099609375,
0.0999755859375,
0.08001708984375,
-0.22998046875,
0.1500244140625,
0.239990234375,
-0.07000732421875,
-0.1400146484375,
-0.... | 344 |
mp-1227296 | BiSbPt2 | data_[Bi1Sb1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3159]
_cell_length_b [4.3159]
_cell_length_c [5.6011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BiSbPt2]
_chemical_formula_sum '[Bi1 Sb1 Pt2]'
_cell_volume [90.3536]
_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
[
Bi Bi0 1 0.0000 0.0000 0.0000 1.0
Sb Sb1 1 0.3333 0.6667 0.5000 1.0
Pt Pt2 2 0.6667 0.3333 0.7446 1.0
] | [
[
-0.340087890625,
0.1400146484375,
0.07000732421875,
-0.2099609375,
0,
0.09002685546875,
0.09002685546875,
0.04998779296875,
-0.09002685546875,
-0.01000213623046875,
-0.1800537109375,
0.0999755859375,
0.219970703125,
-0.029998779296875,
-0.07000732421875,... | 372 |
mp-1113343 | Rb2LaCuCl6 | data_[Rb8La4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6436]
_cell_length_b [10.6436]
_cell_length_c [10.6436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2LaCuCl6]
_chemical_formula_sum '[Rb8 La4 Cu4 Cl24]'
_cell_volume [1205.7827]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
La La1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2602 1.0
] | [
[
0.07000732421875,
0.35009765625,
0.1199951171875,
-0.330078125,
0.029998779296875,
0.029998779296875,
-0.22998046875,
0.219970703125,
-0.25,
-0.1099853515625,
-0.1500244140625,
0.219970703125,
0.419921875,
-0.260009765625,
-0.320068359375,
-0.3000488... | 443 |
mp-979044 | Tm2CuAu | data_[Tm8Cu4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9748]
_cell_length_b [6.9748]
_cell_length_c [6.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tm2CuAu]
_chemical_formula_sum '[Tm8 Cu4 Au4]'
_cell_volume [339.3069]
_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 8 0.2500 0.2500 0.2500 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Au Au2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.1400146484375,
0,
0.01000213623046875,
-0.1199951171875,
0,
-0.0200042724609375,
0.4599609375,
0,
-0.01000213623046875,
0.1199951171875,
-0.260009765625,
0.27001953125,
0.18994140625,
-0.09002685546875,
-0.1500244140625,
-0.1199951171875,
0.150... | 372 |
mp-571122 | FeI2 | data_[Fe1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0109]
_cell_length_b [4.0109]
_cell_length_c [7.2901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [FeI2]
_chemical_formula_sum '[Fe1 I2]'
_cell_volume [101.5639]
_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 1 0.0000 0.0000 0.0000 1.0
I I1 2 0.3333 0.6667 0.2222 1.0
] | [
[
0.18994140625,
0.35009765625,
0.320068359375,
0.1099853515625,
0.320068359375,
0.1199951171875,
0.1099853515625,
0.1099853515625,
-0.31005859375,
0.199951171875,
0.0200042724609375,
0.1400146484375,
0.31005859375,
-0.199951171875,
-0.0999755859375,
-... | 310 |
mp-1187939 | ZnSnRh2 | data_[Zn4Sn4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2832]
_cell_length_b [6.2832]
_cell_length_c [6.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnSnRh2]
_chemical_formula_sum '[Zn4 Sn4 Rh8]'
_cell_volume [248.0477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
] | [
[
-0.5400390625,
0.1800537109375,
0.1700439453125,
-0.409912109375,
-0.04998779296875,
0.04998779296875,
0.1500244140625,
0.239990234375,
-0.0200042724609375,
-0.01000213623046875,
-0.340087890625,
0.22998046875,
0.2099609375,
-0.1400146484375,
-0.19995117... | 372 |
mp-31411 | Th(Al2Cr)4 | data_[Th2Al16Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.0168]
_cell_length_b [9.0168]
_cell_length_c [5.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Th(Al2Cr)4]
_chemical_formula_sum '[Th2 Al16 Cr8]'
_cell_volume [408.5883]
_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 2 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.0000 0.2242 0.5000 1.0
Al Al2 8 0.0000 0.3445 0.0000 1.0
Cr Cr3 8 0.2500 0.2500 0.2500 1.0
] | [
[
1.0302734375,
-0.39990234375,
-0.2900390625,
-0.05999755859375,
-0.1700439453125,
-0.09002685546875,
1.75,
-0.1700439453125,
0.340087890625,
0.1700439453125,
-0.5,
0.360107421875,
0.280029296875,
0.07000732421875,
-0.22998046875,
-0.2099609375,
0... | 410 |
mp-1183791 | DyLuAg2 | data_[Dy4Lu4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2174]
_cell_length_b [7.2174]
_cell_length_c [7.2174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyLuAg2]
_chemical_formula_sum '[Dy4 Lu4 Ag8]'
_cell_volume [375.9543]
_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
[
Dy Dy0 4 0.0000 0.0000 0.5000 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.1500244140625,
0.0200042724609375,
-0.029998779296875,
-0.029998779296875,
-0.08001708984375,
-0.05999755859375,
0.419921875,
-0.0200042724609375,
0.05999755859375,
0.09002685546875,
-0.260009765625,
0.1600341796875,
0.2099609375,
-0.07000732421875,
-0... | 372 |
mp-1025372 | Y2Cr2C3 | data_[Y4Cr4C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4597]
_cell_length_b [3.3837]
_cell_length_c [5.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Cr2C3]
_chemical_formula_sum '[Y4 Cr4 C6]'
_cell_volume [190.0571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1058 0.5000 0.3176 1.0
Cr Cr1 4 0.1567 0.0000 0.8911 1.0
C C2 4 0.2140 0.5000 0.7716 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.43994140625,
-0.1800537109375,
-0.1300048828125,
-0.1700439453125,
-0.1099853515625,
-0.1500244140625,
1.099609375,
0.0200042724609375,
0.300048828125,
0.1300048828125,
-0.360107421875,
0.330078125,
0.199951171875,
0.0200042724609375,
-0.199951171875,
... | 408 |
mp-1028663 | WSeS | data_[W4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2543]
_cell_length_b [3.2543]
_cell_length_c [36.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [WSeS]
_chemical_formula_sum '[W4 Se4 S4]'
_cell_volume [338.3827]
_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
[
W W0 2 0.3333 0.6667 0.0939 1.0
W W1 2 0.3333 0.6667 0.7182 1.0
Se Se2 2 0.3333 0.6667 0.3281 1.0
Se Se3 2 0.3333 0.6667 0.2356 1.0
S S4 2 0.3333 0.6667 0.9480 1.0
S S5 2 0.3333 0.6667 0.8641 1.0
] | [
[
0.89013671875,
-0.320068359375,
-0.219970703125,
-0.08001708984375,
-0.1800537109375,
-0.1300048828125,
1.650390625,
-0.05999755859375,
0.300048828125,
0.1700439453125,
-0.419921875,
0.320068359375,
0.1099853515625,
0.01000213623046875,
-0.27001953125,
... | 472 |
mp-32686 | CoO2 | data_[Co1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.8439]
_cell_length_b [2.8439]
_cell_length_c [4.8309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CoO2]
_chemical_formula_sum '[Co1 O2]'
_cell_volume [33.8378]
_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
[
Co Co0 1 0.0000 0.0000 0.0000 1.0
O O1 2 0.3333 0.6667 0.8056 1.0
] | [
[
0.56982421875,
-0.22998046875,
-0.08001708984375,
-0.759765625,
-0.5,
-0.1800537109375,
0.9599609375,
-0.1099853515625,
0.81005859375,
-0.419921875,
-0.0999755859375,
0.35009765625,
-0.239990234375,
0.360107421875,
-0.5498046875,
0.489990234375,
... | 309 |
mp-1094090 | Ni4N | data_[Ni4N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7151]
_cell_length_b [3.7151]
_cell_length_c [3.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ni4N]
_chemical_formula_sum '[Ni4 N1]'
_cell_volume [51.2773]
_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
[
Ni Ni0 3 0.0000 0.5000 0.5000 1.0
Ni Ni1 1 0.0000 0.0000 0.0000 1.0
N N2 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.35009765625,
-0.1400146484375,
-0.239990234375,
-0.35009765625,
-0.01000213623046875,
-0.07000732421875,
1.150390625,
0.07000732421875,
0.18994140625,
0,
-0.58984375,
0.4599609375,
0.300048828125,
-0.1099853515625,
-0.35009765625,
-0.07000732421875... | 341 |
mp-30491 | MgCd3 | data_[Mg2Cd6]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3573]
_cell_length_b [6.3573]
_cell_length_c [5.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgCd3]
_chemical_formula_sum '[Mg2 Cd6]'
_cell_volume [176.4811]
_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 0.3333 0.6667 0.2500 1.0
Cd Cd1 6 0.1670 0.3340 0.7500 1.0
] | [
[
-0.25,
0.07000732421875,
0.1500244140625,
-0.409912109375,
-0.040008544921875,
0.08001708984375,
-0.1500244140625,
0.1199951171875,
-0.08001708984375,
-0.040008544921875,
-0.18994140625,
0.2099609375,
0.1600341796875,
-0.1099853515625,
-0.2900390625,
... | 310 |
mp-1215629 | Zn3PBr3 | data_[Zn3P1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.7068]
_cell_length_b [4.0638]
_cell_length_c [7.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zn3PBr3]
_chemical_formula_sum '[Zn3 P1 Br3]'
_cell_volume [192.7354]
_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
[
Zn Zn0 1 0.0280 0.5000 0.1514 1.0
Zn Zn1 1 0.4753 0.0000 0.2975 1.0
Zn Zn2 1 0.4980 0.5000 0.8752 1.0
P P3 1 0.3717 0.5000 0.1756 1.0
Br Br4 1 0.3877 0.0000 0.6688 1.0
Br Br5 1 0.8637 0.5000 0.8372 1.0
Br Br6 1 0.8715 0.0000 0.3276 1.0
] | [
[
-0.389892578125,
0.239990234375,
0.1600341796875,
-0.300048828125,
0.07000732421875,
0.09002685546875,
-0.31005859375,
0.1800537109375,
-0.300048828125,
-0.0200042724609375,
-0.07000732421875,
0.1600341796875,
0.029998779296875,
-0.1199951171875,
-0.1600... | 503 |
mp-756029 | Zr2N2O | data_[Zr8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5294]
_cell_length_b [5.5764]
_cell_length_c [10.3286]
_cell_angle_alpha [75.4669]
_cell_angle_beta [74.9257]
_cell_angle_gamma [60.6650]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr8 N8 O4]'
_cell_volume [265.1789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0870 0.0663 0.7879 1.0
Zr Zr1 1 0.2009 0.1686 0.4637 1.0
Zr Zr2 1 0.3197 0.3091 0.0375 1.0
Zr Zr3 1 0.4120 0.4422 0.7128 1.0
Zr Zr4 1 0.5656 0.5797 0.2869 1.0
Zr Zr5 1 0.6922 0.6881 0.9620 1.0
Zr Zr6 1 0.8304 0.8166 0.5378 1.0
Zr Zr7 1 0.9208 0.9528 0.2127 1.0
N N8 1 0.0841 0.6753 0.8736 1.0
N N9 1 0.1120 0.4247 0.6281 1.0
N N10 1 0.1699 0.8673 0.3768 1.0
N N11 1 0.3839 0.0742 0.8745 1.0
N N12 1 0.4178 0.8288 0.6216 1.0
N N13 1 0.5775 0.1732 0.3699 1.0
N N14 1 0.6209 0.9197 0.1249 1.0
N N15 1 0.9212 0.3267 0.1214 1.0
O O16 1 0.3192 0.6202 0.1278 1.0
O O17 1 0.6795 0.3732 0.8759 1.0
O O18 1 0.8125 0.1291 0.6254 1.0
O O19 1 0.8729 0.5643 0.3788 1.0
] | [
[
0.97021484375,
-0.449951171875,
0.07000732421875,
-0.1199951171875,
0.1700439453125,
-0.18994140625,
1.830078125,
0,
0.1500244140625,
0.1800537109375,
-0.340087890625,
0.3701171875,
0.1400146484375,
0.1700439453125,
-0.029998779296875,
-0.11999511718... | 943 |
mp-554775 | CaCuO2 | data_[Ca4Cu4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.4603]
_cell_length_b [11.1351]
_cell_length_c [3.2029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [CaCuO2]
_chemical_formula_sum '[Ca4 Cu4 O8]'
_cell_volume [194.7356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0244 0.1373 0.5046 1.0
Cu Cu1 4 0.0150 0.3781 0.9929 1.0
O O2 4 0.2267 0.7543 0.9990 1.0
O O3 4 0.2435 0.0061 0.0155 1.0
] | [
[
0.239990234375,
0.029998779296875,
-0.05999755859375,
-0.239990234375,
0.199951171875,
-0.09002685546875,
0.77978515625,
0.08001708984375,
-0.04998779296875,
-0.040008544921875,
-0.39990234375,
0.3798828125,
0.360107421875,
-0.1400146484375,
-0.290039062... | 405 |
mp-867213 | Er2OsPd | data_[Er8Os4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8424]
_cell_length_b [6.8424]
_cell_length_c [6.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Er2OsPd]
_chemical_formula_sum '[Er8 Os4 Pd4]'
_cell_volume [320.3564]
_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
[
Er Er0 8 0.2500 0.2500 0.2500 1.0
Os Os1 4 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.429931640625,
-0.1199951171875,
-0.0200042724609375,
-0.1199951171875,
0.029998779296875,
-0.1199951171875,
1,
-0.01000213623046875,
0.05999755859375,
0.09002685546875,
-0.300048828125,
0.280029296875,
0.25,
-0.07000732421875,
-0.1500244140625,
-0.... | 372 |
mp-1094580 | LiMg | data_[Li3Mg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1646]
_cell_length_b [3.1646]
_cell_length_c [15.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LiMg]
_chemical_formula_sum '[Li3 Mg3]'
_cell_volume [130.3475]
_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
[
Li Li0 2 0.0000 0.0000 0.3338 1.0
Li Li1 1 0.6667 0.3333 0.5000 1.0
Mg Mg2 2 0.6667 0.3333 0.8313 1.0
Mg Mg3 1 0.0000 0.0000 0.0000 1.0
] | [
[
-0.07000732421875,
0.029998779296875,
0.18994140625,
-0.27001953125,
-0.029998779296875,
-0.04998779296875,
0,
0.1400146484375,
-0.1800537109375,
-0.029998779296875,
-0.1800537109375,
0.219970703125,
0.1300048828125,
-0.1199951171875,
-0.1700439453125,
... | 376 |
mp-1208946 | Sr2FeIrO6 | data_[Sr2Fe1Ir1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6133]
_cell_length_b [5.6138]
_cell_length_c [5.6192]
_cell_angle_alpha [60.4317]
_cell_angle_beta [60.1205]
_cell_angle_gamma [60.2500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2FeIrO6]
_chemical_formula_sum '[Sr2 Fe1 Ir1 O6]'
_cell_volume [125.9655]
_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 2 0.2499 0.2497 0.2504 1.0
Fe Fe1 1 0.5000 0.5000 0.5000 1.0
Ir Ir2 1 0.0000 0.0000 0.0000 1.0
O O3 2 0.2216 0.7617 0.2744 1.0
O O4 2 0.2437 0.7102 0.7935 1.0
O O5 2 0.2795 0.2166 0.7341 1.0
] | [
[
0.27001953125,
0.08001708984375,
0.0200042724609375,
-0.3701171875,
0.340087890625,
-0.1099853515625,
0.7099609375,
0.1700439453125,
-0.1199951171875,
-0.07000732421875,
-0.360107421875,
0.4599609375,
0.3798828125,
-0.1800537109375,
-0.340087890625,
... | 500 |
mp-1104873 | Tm(Al2Fe)4 | data_[Tm2Al16Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.6720]
_cell_length_b [8.6720]
_cell_length_c [5.0289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tm(Al2Fe)4]
_chemical_formula_sum '[Tm2 Al16 Fe8]'
_cell_volume [378.1914]
_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 2 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.0000 0.2194 0.5000 1.0
Al Al2 8 0.0000 0.3378 0.0000 1.0
Fe Fe3 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.1800537109375,
-0.01000213623046875,
-0.1199951171875,
-0.18994140625,
-0.09002685546875,
0.029998779296875,
0.7001953125,
0.029998779296875,
0.1600341796875,
0.1400146484375,
-0.3701171875,
0.330078125,
0.22998046875,
-0.08001708984375,
-0.2900390625,... | 410 |
mp-3284 | CeSi2Pt | data_[Ce4Si8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2693]
_cell_length_b [16.6610]
_cell_length_c [4.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeSi2Pt]
_chemical_formula_sum '[Ce4 Si8 Pt4]'
_cell_volume [302.0950]
_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 0.3964 0.2500 1.0
Si Si1 4 0.0000 0.0345 0.2500 1.0
Si Si2 4 0.0000 0.2507 0.7500 1.0
Pt Pt3 4 0.0000 0.1790 0.2500 1.0
] | [
[
0.89990234375,
-0.2099609375,
-0.18994140625,
-0.04998779296875,
-0.01000213623046875,
-0.1099853515625,
1.4501953125,
-0.09002685546875,
0.199951171875,
0.1500244140625,
-0.360107421875,
0.340087890625,
0.300048828125,
-0.05999755859375,
-0.260009765625... | 405 |
mp-864959 | Dy2CuOs | data_[Dy8Cu4Os4]
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
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8627]
_cell_length_b [6.8627]
_cell_length_c [6.8627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Dy2CuOs]
_chemical_formula_sum '[Dy8 Cu4 Os4]'
_cell_volume [323.2059]
_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
[
Dy Dy0 8 0.2500 0.2500 0.2500 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Os Os2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.18994140625,
-0.08001708984375,
-0.05999755859375,
-0.1099853515625,
0.0200042724609375,
-0.04998779296875,
0.64013671875,
0.05999755859375,
0.08001708984375,
0.08001708984375,
-0.35009765625,
0.2099609375,
0.260009765625,
-0.08001708984375,
-0.1800537... | 372 |
mp-558610 | Sc(ReO3)2 | data_[Sc2Re4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5755]
_cell_length_b [4.8671]
_cell_length_c [5.6655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc(ReO3)2]
_chemical_formula_sum '[Sc2 Re4 O12]'
_cell_volume [206.9565]
_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 0.5000 0.0000 0.5000 1.0
Re Re1 4 0.1503 0.0087 0.1292 1.0
O O2 4 0.0701 0.7307 0.3418 1.0
O O3 4 0.2472 0.2164 0.4221 1.0
O O4 4 0.3829 0.6754 0.6743 1.0
] | [
[
0.64013671875,
-0.280029296875,
0.040008544921875,
-0.199951171875,
0.199951171875,
-0.1199951171875,
1.349609375,
0.0200042724609375,
0.05999755859375,
0.0999755859375,
-0.280029296875,
0.300048828125,
0.280029296875,
-0.01000213623046875,
-0.0900268554... | 442 |
mp-8896 | Sr2B4Rh5 | data_[Sr8B16Rh20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.5903]
_cell_length_b [10.1428]
_cell_length_c [11.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sr2B4Rh5]
_chemical_formula_sum '[Sr8 B16 Rh20]'
_cell_volume [642.6517]
_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
[
Sr Sr0 8 0.0000 0.0000 0.1444 1.0
B B1 16 0.0000 0.1651 0.3719 1.0
Rh Rh2 8 0.2500 0.2500 0.0000 1.0
Rh Rh3 8 0.2500 0.2500 0.2500 1.0
Rh Rh4 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.1800537109375,
0.1199951171875,
0.040008544921875,
-0.25,
0.1300048828125,
-0.08001708984375,
0.580078125,
0.1300048828125,
-0.1099853515625,
0.01000213623046875,
-0.2900390625,
0.25,
0.239990234375,
-0.1400146484375,
-0.25,
-0.09002685546875,
... | 446 |
mp-1078049 | Zn(GaS2)2 | data_[Zn1Ga2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.2426]
_cell_length_b [5.2426]
_cell_length_c [5.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn1 Ga2 S4]'
_cell_volume [149.9429]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1.0
Ga Ga1 2 0.0000 0.5000 0.5000 1.0
S S2 4 0.2622 0.2622 0.2452 1.0
] | [
[
-0.419921875,
0.219970703125,
0.1700439453125,
-0.35009765625,
0.09002685546875,
0.09002685546875,
-0.1199951171875,
0.219970703125,
-0.330078125,
0.029998779296875,
-0.1600341796875,
0.199951171875,
0.07000732421875,
-0.1300048828125,
-0.1700439453125,
... | 375 |
mp-30392 | Li2InAu | data_[Li8In4Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5505]
_cell_length_b [6.5505]
_cell_length_c [6.5505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2InAu]
_chemical_formula_sum '[Li8 In4 Au4]'
_cell_volume [281.0747]
_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
Li Li1 4 0.2500 0.2500 0.7500 1.0
In In2 4 0.0000 0.0000 0.0000 1.0
Au Au3 4 0.2500 0.2500 0.2500 1.0
] | [
[
0.01000213623046875,
0.05999755859375,
0.1600341796875,
-0.3798828125,
-0.04998779296875,
-0.08001708984375,
0.199951171875,
0.199951171875,
-0.199951171875,
-0.040008544921875,
-0.2900390625,
0.360107421875,
0.1700439453125,
-0.1199951171875,
-0.2399902... | 405 |
mp-27487 | Li2ThN2 | data_[Li2Th1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6992]
_cell_length_b [3.6992]
_cell_length_c [5.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2ThN2]
_chemical_formula_sum '[Li2 Th1 N2]'
_cell_volume [65.7054]
_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 0.4036 1.0
Th Th1 1 0.0000 0.0000 0.0000 1.0
N N2 2 0.3333 0.6667 0.7729 1.0
] | [
[
0.0200042724609375,
0.01000213623046875,
0.08001708984375,
-0.260009765625,
0.040008544921875,
-0.1600341796875,
0.280029296875,
0.1700439453125,
-0.1300048828125,
-0.05999755859375,
-0.2900390625,
0.22998046875,
0.219970703125,
-0.1300048828125,
-0.1800... | 373 |
mp-1101381 | SbOF3 | data_[Sb2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8064]
_cell_length_b [4.1376]
_cell_length_c [9.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SbOF3]
_chemical_formula_sum '[Sb2 O2 F6]'
_cell_volume [142.2275]
_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
[
Sb Sb0 2 0.0000 0.0000 0.0000 1.0
O O1 2 0.0000 0.5000 0.5000 1.0
F F2 4 0.0000 0.0000 0.2093 1.0
F F3 2 0.0000 0.5000 0.0000 1.0
] | [
[
-0.509765625,
0.040008544921875,
0.18994140625,
-0.66015625,
0.300048828125,
0.01000213623046875,
0.22998046875,
0.389892578125,
-0.1400146484375,
-0.219970703125,
-0.469970703125,
0.740234375,
0.469970703125,
0.07000732421875,
-0.320068359375,
0.540... | 404 |
mp-27180 | NdSBr | data_[Nd4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1029]
_cell_length_b [7.1060]
_cell_length_c [7.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdSBr]
_chemical_formula_sum '[Nd4 S4 Br4]'
_cell_volume [348.0023]
_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 0.3187 0.0339 0.7090 1.0
S S1 4 0.4507 0.7415 0.4917 1.0
Br Br2 4 0.0812 0.1204 0.2939 1.0
] | [
[
0.52001953125,
-0.04998779296875,
-0.0200042724609375,
-0.04998779296875,
0.1700439453125,
-0.1400146484375,
0.7998046875,
-0.04998779296875,
-0.1099853515625,
0.08001708984375,
-0.2099609375,
0.25,
0.22998046875,
-0.01000213623046875,
-0.1300048828125,
... | 371 |
mp-2955 | NaMgF3 | data_[Na4Mg4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5737]
_cell_length_b [7.7681]
_cell_length_c [5.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMgF3]
_chemical_formula_sum '[Na4 Mg4 F12]'
_cell_volume [234.8730]
_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 0.0477 0.2500 0.9881 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
F F2 8 0.2049 0.5483 0.2024 1.0
F F3 4 0.0301 0.7500 0.5922 1.0
] | [
[
-0.0200042724609375,
0.08001708984375,
0.0200042724609375,
-0.260009765625,
0.04998779296875,
-0.0999755859375,
0.1300048828125,
0.25,
-0.1099853515625,
-0.05999755859375,
-0.360107421875,
0.25,
0.320068359375,
-0.1300048828125,
-0.27001953125,
-0.14... | 406 |
mp-1185667 | Na3Ge | data_[Na12Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4259]
_cell_length_b [7.4259]
_cell_length_c [7.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3Ge]
_chemical_formula_sum '[Na12 Ge4]'
_cell_volume [409.4888]
_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 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
Ge Ge2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1300048828125,
0.1099853515625,
0.05999755859375,
-0.2900390625,
-0.029998779296875,
-0.05999755859375,
-0.1400146484375,
0.239990234375,
-0.1500244140625,
0,
-0.27001953125,
0.320068359375,
0.199951171875,
-0.1400146484375,
-0.27001953125,
-0.059... | 344 |
mp-975780 | Li2TlSn | data_[Li8Tl4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9364]
_cell_length_b [6.9364]
_cell_length_c [6.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2TlSn]
_chemical_formula_sum '[Li8 Tl4 Sn4]'
_cell_volume [333.7366]
_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 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
Sn Sn2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.040008544921875,
0.09002685546875,
0.1099853515625,
-0.3701171875,
-0.01000213623046875,
-0.1099853515625,
0.22998046875,
0.1800537109375,
-0.2099609375,
-0.08001708984375,
-0.27001953125,
0.360107421875,
0.18994140625,
-0.1500244140625,
-0.25,
-0.... | 372 |
mp-1217009 | TiAl2Zn | data_[Ti1Al2Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9737]
_cell_length_b [3.9737]
_cell_length_c [3.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiAl2Zn]
_chemical_formula_sum '[Ti1 Al2 Zn1]'
_cell_volume [61.3901]
_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
Al Al1 2 0.0000 0.5000 0.5000 1.0
Zn Zn2 1 0.5000 0.5000 0.0000 1.0
] | [
[
0.81982421875,
0.0200042724609375,
-0.1300048828125,
-0.27001953125,
-0.08001708984375,
0.219970703125,
1.2900390625,
0.05999755859375,
0.09002685546875,
0.1099853515625,
-0.2900390625,
0.35009765625,
0.31005859375,
-0.1099853515625,
-0.419921875,
-0... | 371 |
mp-1205816 | Tb2MgSi2 | data_[Tb4Mg2Si4]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2056]
_cell_length_b [7.2056]
_cell_length_c [4.2339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tb2MgSi2]
_chemical_formula_sum '[Tb4 Mg2 Si4]'
_cell_volume [219.8254]
_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 0.1793 0.3207 0.5000 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
Si Si2 4 0.1171 0.6171 0.0000 1.0
] | [
[
0.47998046875,
-0.029998779296875,
-0.07000732421875,
-0.08001708984375,
-0.05999755859375,
-0.0200042724609375,
0.8798828125,
0,
0.1600341796875,
0.1700439453125,
-0.2900390625,
0.280029296875,
0.27001953125,
-0.04998779296875,
-0.260009765625,
-0.1... | 373 |
mp-18733 | AlTl(MoO4)2 | data_[Al1Tl1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6431]
_cell_length_b [5.6431]
_cell_length_c [7.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [AlTl(MoO4)2]
_chemical_formula_sum '[Al1 Tl1 Mo2 O8]'
_cell_volume [210.9031]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1.0
Tl Tl1 1 0.0000 0.0000 0.5000 1.0
Mo Mo2 2 0.3333 0.6667 0.7804 1.0
O O3 6 0.1574 0.8426 0.8530 1.0
O O4 2 0.3333 0.6667 0.5510 1.0
] | [
[
0.39990234375,
-0.09002685546875,
0.1199951171875,
-0.340087890625,
0.1300048828125,
-0.219970703125,
1.0595703125,
0.09002685546875,
-0.029998779296875,
-0.2900390625,
-0.509765625,
0.669921875,
0.239990234375,
0.04998779296875,
-0.47998046875,
0.34... | 472 |
mp-1025321 | Rb2Cr(BrCl)2 | data_[Rb4Cr2Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0819]
_cell_length_b [5.0819]
_cell_length_c [17.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2Cr(BrCl)2]
_chemical_formula_sum '[Rb4 Cr2 Br4 Cl4]'
_cell_volume [443.2557]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3645 1.0
Cr Cr1 2 0.0000 0.0000 0.0000 1.0
Br Br2 4 0.0000 0.0000 0.1531 1.0
Cl Cl3 4 0.0000 0.5000 0.0000 1.0
] | [
[
0.0200042724609375,
0.320068359375,
0.1300048828125,
-0.330078125,
0.0200042724609375,
-0.01000213623046875,
-0.280029296875,
0.219970703125,
-0.199951171875,
-0.1099853515625,
-0.1600341796875,
0.199951171875,
0.419921875,
-0.260009765625,
-0.3000488281... | 439 |
mp-16237 | La(SiAg)2 | data_[La2Si4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3208]
_cell_length_b [4.3208]
_cell_length_c [10.7202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La(SiAg)2]
_chemical_formula_sum '[La2 Si4 Ag4]'
_cell_volume [200.1343]
_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 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3904 1.0
Ag Ag2 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.7099609375,
-0.199951171875,
-0.199951171875,
-0.0999755859375,
-0.01000213623046875,
-0.22998046875,
1.169921875,
-0.0999755859375,
0.199951171875,
0.1099853515625,
-0.260009765625,
0.3798828125,
0.22998046875,
0.0200042724609375,
-0.260009765625,
... | 375 |
mp-11711 | Gd(BO2)3 | data_[Gd4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8270]
_cell_length_b [8.1492]
_cell_length_c [6.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd(BO2)3]
_chemical_formula_sum '[Gd4 B12 O24]'
_cell_volume [404.8052]
_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 0.2913 0.7500 1.0
B B1 8 0.2285 0.0651 0.5909 1.0
B B2 4 0.0000 0.2759 0.2500 1.0
O O3 8 0.1008 0.1822 0.4954 1.0
O O4 8 0.1033 0.3843 0.2063 1.0
O O5 8 0.2064 0.0912 0.0111 1.0
] | [
[
0.56982421875,
-0.09002685546875,
-0.040008544921875,
-0.0200042724609375,
0.1600341796875,
-0.1600341796875,
1.1796875,
-0.01000213623046875,
0,
0.1099853515625,
-0.280029296875,
0.1800537109375,
0.27001953125,
0,
-0.08001708984375,
-0.1500244140625... | 478 |
mp-2529 | PrRh2 | data_[Pr8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7055]
_cell_length_b [7.7055]
_cell_length_c [7.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrRh2]
_chemical_formula_sum '[Pr8 Rh16]'
_cell_volume [457.5070]
_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
[
Pr Pr0 8 0.0000 0.0000 0.0000 1.0
Rh Rh1 16 0.1250 0.1250 0.6250 1.0
] | [
[
0.56982421875,
-0.1400146484375,
-0.01000213623046875,
-0.22998046875,
0.09002685546875,
-0.029998779296875,
1.0703125,
-0.04998779296875,
0,
0.09002685546875,
-0.35009765625,
0.43994140625,
0.340087890625,
-0.09002685546875,
-0.1500244140625,
-0.229... | 312 |
mp-769466 | Y2Ge2O7 | data_[Y4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0581]
_cell_length_b [9.2421]
_cell_length_c [5.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Ge2O7]
_chemical_formula_sum '[Y4 Ge4 O14]'
_cell_volume [319.7935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3063 0.0000 1.0
Ge Ge1 4 0.2288 0.0000 0.4092 1.0
O O2 8 0.2400 0.1580 0.2128 1.0
O O3 4 0.1022 0.5000 0.2763 1.0
O O4 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.64990234375,
-0.25,
-0.029998779296875,
-0.04998779296875,
0.1800537109375,
-0.22998046875,
1.240234375,
-0.0200042724609375,
0.040008544921875,
0.08001708984375,
-0.239990234375,
0.27001953125,
0.1500244140625,
0.05999755859375,
-0.05999755859375,
... | 442 |
mp-9208 | V2B3 | data_[V8B12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0376]
_cell_length_b [18.3981]
_cell_length_c [2.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [V2B3]
_chemical_formula_sum '[V8 B12]'
_cell_volume [166.4385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2950 0.7500 1.0
V V1 4 0.0000 0.4294 0.2500 1.0
B B2 4 0.0000 0.0236 0.2500 1.0
B B3 4 0.0000 0.1179 0.2500 1.0
B B4 4 0.0000 0.1690 0.7500 1.0
] | [
[
0.7099609375,
-0.1199951171875,
-0.219970703125,
-0.3798828125,
-0.0200042724609375,
0.1500244140625,
1.3896484375,
0.1400146484375,
0.340087890625,
0.1300048828125,
-0.419921875,
0.47998046875,
0.360107421875,
-0.2099609375,
-0.60986328125,
-0.15002... | 411 |
mp-1104810 | Sr(GaS2)2 | data_[Sr4Ga8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.0558]
_cell_length_b [10.5426]
_cell_length_c [10.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Sr(GaS2)2]
_chemical_formula_sum '[Sr4 Ga8 S16]'
_cell_volume [681.7991]
_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
[
Sr Sr0 4 0.0000 0.5000 0.2500 1.0
Ga Ga1 8 0.0010 0.7617 0.5000 1.0
S S2 8 0.2334 0.4148 0.5000 1.0
S S3 8 0.2500 0.2500 0.1634 1.0
] | [
[
0.300048828125,
0.1300048828125,
0.05999755859375,
-0.219970703125,
0.260009765625,
-0.08001708984375,
0.47998046875,
0.0999755859375,
-0.199951171875,
-0.07000732421875,
-0.1800537109375,
0.260009765625,
0.260009765625,
-0.1600341796875,
-0.280029296875... | 411 |
mp-865094 | HfNbTc2 | data_[Hf4Nb4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Nb 1.6000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4578]
_cell_length_b [6.4578]
_cell_length_c [6.4578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfNbTc2]
_chemical_formula_sum '[Hf4 Nb4 Tc8]'
_cell_volume [269.3060]
_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
Nb Nb1 4 0.0000 0.0000 0.0000 1.0
Tc Tc2 8 0.2500 0.2500 0.2500 1.0
] | [
[
1.0595703125,
-0.52978515625,
0.01000213623046875,
-0.27001953125,
0.09002685546875,
-0.199951171875,
2.220703125,
0.09002685546875,
0.43994140625,
0.219970703125,
-0.580078125,
0.47998046875,
0.389892578125,
0.040008544921875,
-0.1800537109375,
-0.1... | 372 |
mp-1212803 | DyTeAs | data_[Dy4Te4As4]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5477]
_cell_length_b [4.0722]
_cell_length_c [9.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyTeAs]
_chemical_formula_sum '[Dy4 Te4 As4]'
_cell_volume [305.8496]
_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
[
Dy Dy0 4 0.2308 0.2500 0.3412 1.0
Te Te1 4 0.0858 0.2500 0.6481 1.0
As As2 4 0.0975 0.2500 0.0397 1.0
] | [
[
0.35009765625,
0.05999755859375,
-0.0999755859375,
-0.0999755859375,
0.05999755859375,
-0.05999755859375,
0.60986328125,
0.029998779296875,
-0.04998779296875,
0.08001708984375,
-0.2900390625,
0.280029296875,
0.199951171875,
-0.08001708984375,
-0.23999023... | 370 |
mp-27563 | Rb2In4O7 | data_[Rb2In4O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.7378]
_cell_length_b [5.7378]
_cell_length_c [7.4615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Rb2In4O7]
_chemical_formula_sum '[Rb2 In4 O7]'
_cell_volume [212.7407]
_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
[
Rb Rb0 2 0.3333 0.6667 0.0000 1.0
In In1 2 0.0000 0.0000 0.2761 1.0
In In2 2 0.3333 0.6667 0.5000 1.0
O O3 6 0.0000 0.3578 0.6652 1.0
O O4 1 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1400146484375,
0.280029296875,
0.09002685546875,
-0.330078125,
-0.01000213623046875,
-0.0200042724609375,
-0.2900390625,
0.1700439453125,
-0.1700439453125,
-0.08001708984375,
-0.0999755859375,
0.1600341796875,
0.340087890625,
-0.2099609375,
-0.2399902... | 441 |
mp-3363 | Sc2Ni2Sn | data_[Sc4Ni4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1466]
_cell_length_b [7.1466]
_cell_length_c [3.3536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2Ni2Sn]
_chemical_formula_sum '[Sc4 Ni4 Sn2]'
_cell_volume [171.2823]
_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 4 0.1692 0.3308 0.5000 1.0
Ni Ni1 4 0.1235 0.6235 0.0000 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.56982421875,
-0.040008544921875,
0.0200042724609375,
-0.18994140625,
0,
-0.04998779296875,
1.080078125,
0.029998779296875,
0.08001708984375,
0.1400146484375,
-0.2900390625,
0.27001953125,
0.3701171875,
-0.0999755859375,
-0.2099609375,
-0.1400146484... | 373 |
mp-1009490 | O2 | data_[O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7247]
_cell_length_b [4.7297]
_cell_length_c [4.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [O2]
_chemical_formula_sum '[O4]'
_cell_volume [93.1405]
_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
[
O O0 4 0.0627 0.0000 0.1479 1.0
] | [
[
0.199951171875,
0.01000213623046875,
-0.040008544921875,
-0.280029296875,
0.09002685546875,
-0.029998779296875,
0.330078125,
-0.0999755859375,
-0.2099609375,
-0.22998046875,
-0.3798828125,
0.5,
0.25,
-0.1500244140625,
-0.300048828125,
0.0299987792968... | 245 |
mp-1025268 | Pu2W2C3 | data_[Pu4W4C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9835]
_cell_length_b [3.2845]
_cell_length_c [5.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu2W2C3]
_chemical_formula_sum '[Pu4 W4 C6]'
_cell_volume [205.8527]
_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
[
Pu Pu0 4 0.1056 0.5000 0.8091 1.0
W W1 4 0.1563 0.0000 0.3268 1.0
C C2 4 0.2493 0.5000 0.2560 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.330078125,
-0.07000732421875,
-0.1199951171875,
-0.18994140625,
-0.09002685546875,
0,
0.93017578125,
0.1099853515625,
0.1800537109375,
0.1300048828125,
-0.3701171875,
0.22998046875,
0.409912109375,
-0.1500244140625,
-0.239990234375,
-0.180053710937... | 408 |
mp-14152 | SmNbO4 | data_[Sm4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2978]
_cell_length_b [11.3553]
_cell_length_c [5.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SmNbO4]
_chemical_formula_sum '[Sm4 Nb4 O16]'
_cell_volume [321.5353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.3720 0.2500 1.0
Nb Nb1 4 0.0000 0.1087 0.7500 1.0
O O2 8 0.1561 0.2085 0.6587 1.0
O O3 8 0.2473 0.0333 0.1929 1.0
] | [
[
0.31005859375,
-0.1199951171875,
-0.08001708984375,
-0.219970703125,
0.1800537109375,
-0.0200042724609375,
0.85986328125,
0.029998779296875,
0.04998779296875,
0.029998779296875,
-0.389892578125,
0.409912109375,
0.2900390625,
-0.09002685546875,
-0.2700195... | 408 |
mp-1247036 | Mg2Ti3CrS8 | data_[Mg6Ti9Cr3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2442]
_cell_length_b [7.2442]
_cell_length_c [18.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Ti3CrS8]
_chemical_formula_sum '[Mg6 Ti9 Cr3 S24]'
_cell_volume [829.1620]
_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 6 0.0000 0.0000 0.3748 1.0
Ti Ti1 9 0.0000 0.5000 0.5000 1.0
Cr Cr2 3 -0.0000 -0.0000 0.0000 1.0
S S3 18 0.0312 0.5156 0.7529 1.0
S S4 6 0.0000 0.0000 0.2407 1.0
] | [
[
-0.1700439453125,
0.1300048828125,
0.1600341796875,
-0.239990234375,
0.1600341796875,
0.0200042724609375,
-0.029998779296875,
0.22998046875,
-0.300048828125,
0.01000213623046875,
-0.18994140625,
0.219970703125,
0.1600341796875,
-0.08001708984375,
-0.1899... | 477 |
mp-975639 | Pr3Er | data_[Pr3Er1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1792]
_cell_length_b [5.1792]
_cell_length_c [5.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pr3Er]
_chemical_formula_sum '[Pr3 Er1]'
_cell_volume [138.9299]
_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
[
Pr Pr0 3 0.0000 0.5000 0.5000 1.0
Er Er1 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.340087890625,
0,
0.01000213623046875,
-0.1300048828125,
-0.04998779296875,
-0.01000213623046875,
0.669921875,
0.029998779296875,
-0.029998779296875,
0.1199951171875,
-0.340087890625,
0.280029296875,
0.31005859375,
-0.1099853515625,
-0.1400146484375,
... | 309 |
mp-22895 | CuI | data_[Cu4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0355]
_cell_length_b [6.0355]
_cell_length_c [6.0355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu4 I4]'
_cell_volume [219.8515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.2500 1.0
I I1 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.1500244140625,
0.18994140625,
0.08001708984375,
-0.029998779296875,
0.0200042724609375,
-0.1199951171875,
0.199951171875,
0.1400146484375,
-0.1199951171875,
0.1199951171875,
-0.1800537109375,
0.18994140625,
0.280029296875,
-0.18994140625,
-0.2199707031... | 308 |
mp-1276532 | VReO4 | data_[V4Re4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5290]
_cell_length_b [5.7205]
_cell_length_c [4.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VReO4]
_chemical_formula_sum '[V4 Re4 O16]'
_cell_volume [261.2445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2358 0.5000 0.5113 1.0
Re Re1 4 0.0000 0.2191 0.0000 1.0
O O2 8 0.1424 0.2403 0.2902 1.0
O O3 4 0.0930 0.5000 0.8122 1.0
O O4 4 0.1165 0.0000 0.7812 1.0
] | [
[
0.60986328125,
-0.1500244140625,
0.18994140625,
-0.320068359375,
0.08001708984375,
-0.1400146484375,
0.97021484375,
-0.07000732421875,
0.25,
-0.07000732421875,
-0.1300048828125,
0.3701171875,
0.22998046875,
-0.09002685546875,
-0.2099609375,
-0.439941... | 439 |
mp-557151 | ZnS | data_[Zn24S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8550]
_cell_length_b [3.8550]
_cell_length_c [75.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn24 S24]'
_cell_volume [971.2277]
_cell_formula_units_Z [24]
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 3 0.0000 0.0000 0.1250 1.0
Zn Zn1 3 0.0000 0.0000 0.2500 1.0
Zn Zn2 3 0.0000 0.0000 0.4166 1.0
Zn Zn3 3 0.0000 0.0000 0.5000 1.0
Zn Zn4 3 0.0000 0.0000 0.6250 1.0
Zn Zn5 3 0.0000 0.0000 0.7083 1.0
Zn Zn6 3 0.0000 0.0000 0.8750 1.0
Zn Zn7 3 0.0000 0.0000 1.0000 1.0
S S8 3 0.0000 0.0000 0.0937 1.0
S S9 3 0.0000 0.0000 0.2188 1.0
S S10 3 0.0000 0.0000 0.3854 1.0
S S11 3 0.0000 0.0000 0.4688 1.0
S S12 3 0.0000 0.0000 0.5938 1.0
S S13 3 0.0000 0.0000 0.6771 1.0
S S14 3 0.0000 0.0000 0.8438 1.0
S S15 3 0.0000 0.0000 0.9687 1.0
] | [
[
-0.409912109375,
0.219970703125,
0.1700439453125,
-0.35009765625,
0.0999755859375,
0.1099853515625,
-0.1700439453125,
0.239990234375,
-0.360107421875,
0.04998779296875,
-0.1600341796875,
0.219970703125,
0.04998779296875,
-0.1400146484375,
-0.18994140625,... | 783 |
mp-1225338 | Dy4Cu5P7 | data_[Dy8Cu10P14]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.2766]
_cell_length_b [5.2766]
_cell_length_c [19.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Dy4Cu5P7]
_chemical_formula_sum '[Dy8 Cu10 P14]'
_cell_volume [536.2294]
_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 8 0.2404 0.7596 0.3842 1.0
Cu Cu1 4 0.0000 0.0000 0.2506 1.0
Cu Cu2 4 0.0000 0.5000 0.2500 1.0
Cu Cu3 2 0.0000 0.0000 0.0000 1.0
P P4 8 0.2456 0.7544 0.1716 1.0
P P5 4 0.0000 0.5000 0.0000 1.0
P P6 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.1800537109375,
0.01000213623046875,
-0.1500244140625,
-0.1500244140625,
-0.0200042724609375,
-0.029998779296875,
0.60009765625,
0.05999755859375,
0.07000732421875,
0.0999755859375,
-0.35009765625,
0.27001953125,
0.18994140625,
-0.040008544921875,
-0.23... | 511 |
mp-1205622 | YPRu2C | data_[Y4P4Ru8C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7972]
_cell_length_b [11.0738]
_cell_length_c [7.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YPRu2C]
_chemical_formula_sum '[Y4 P4 Ru8 C4]'
_cell_volume [297.2925]
_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 0.0000 0.4556 0.7500 1.0
P P1 4 0.0000 0.2680 0.2500 1.0
Ru Ru2 8 0.0000 0.1653 0.5531 1.0
C C3 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.6298828125,
-0.22998046875,
-0.1500244140625,
-0.219970703125,
0.07000732421875,
-0.219970703125,
1.4296875,
0.08001708984375,
0.2099609375,
0.1300048828125,
-0.3798828125,
0.43994140625,
0.18994140625,
0.040008544921875,
-0.1800537109375,
-0.10998... | 435 |
mp-1226863 | CaBHO3 | data_[Ca2B2H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.5817]
_cell_length_b [5.4581]
_cell_length_c [6.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaBHO3]
_chemical_formula_sum '[Ca2 B2 H2 O6]'
_cell_volume [134.3138]
_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 0.2517 0.2393 0.3579 1.0
B B1 2 0.2259 0.2440 0.7722 1.0
H H2 2 0.0422 0.4208 0.9977 1.0
O O3 2 0.1290 0.2535 0.9717 1.0
O O4 2 0.2547 0.4587 0.6700 1.0
O O5 2 0.2615 0.0207 0.6864 1.0
] | [
[
0.2900390625,
-0.040008544921875,
0,
-0.1800537109375,
0.1099853515625,
-0.07000732421875,
0.83984375,
0.05999755859375,
-0.040008544921875,
-0.04998779296875,
-0.320068359375,
0.260009765625,
0.27001953125,
-0.05999755859375,
-0.199951171875,
-0.080... | 499 |
mp-10714 | TmRh3C | data_[Tm1Rh3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1623]
_cell_length_b [4.1623]
_cell_length_c [4.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmRh3C]
_chemical_formula_sum '[Tm1 Rh3 C1]'
_cell_volume [72.1121]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1.0
Rh Rh1 3 0.0000 0.5000 0.5000 1.0
C C2 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.2900390625,
-0.1099853515625,
0.01000213623046875,
-0.1600341796875,
0.1300048828125,
-0.1199951171875,
0.83984375,
0.029998779296875,
0.05999755859375,
0.05999755859375,
-0.31005859375,
0.2900390625,
0.239990234375,
-0.029998779296875,
-0.130004882812... | 371 |
mp-23219 | CuBr2 | data_[Cu2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6918]
_cell_length_b [3.4926]
_cell_length_c [7.0607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuBr2]
_chemical_formula_sum '[Cu2 Br4]'
_cell_volume [166.4002]
_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 0.0000 0.0000 1.0
Br Br1 4 0.0094 0.5000 0.2420 1.0
] | [
[
0.31005859375,
0.25,
0.280029296875,
-0.409912109375,
0.040008544921875,
0.0200042724609375,
0.3798828125,
0.1600341796875,
-0.01000213623046875,
-0.029998779296875,
-0.199951171875,
0.5400390625,
0.469970703125,
-0.219970703125,
-0.419921875,
-0.189... | 309 |
mp-1220323 | NbTc | data_[Nb2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1976]
_cell_length_b [4.6385]
_cell_length_c [4.4193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NbTc]
_chemical_formula_sum '[Nb2 Tc2]'
_cell_volume [65.5472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1.0
Tc Tc1 2 0.0000 0.5000 0.5000 1.0
] | [
[
1.0302734375,
-0.449951171875,
-0.029998779296875,
-0.25,
0.0200042724609375,
0,
1.8203125,
0.1300048828125,
0.31005859375,
0.1199951171875,
-0.3798828125,
0.330078125,
0.25,
0.0999755859375,
-0.260009765625,
-0.1400146484375,
0.0200042724609375,... | 306 |
mp-1246164 | Ba3CoN3 | data_[Ba6Co2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.1085]
_cell_length_b [8.1085]
_cell_length_c [5.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3CoN3]
_chemical_formula_sum '[Ba6 Co2 N6]'
_cell_volume [320.7143]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0812 0.3638 0.7500 1.0
Co Co1 2 0.3333 0.6667 0.2500 1.0
N N2 6 0.1277 0.4409 0.2500 1.0
] | [
[
0.18994140625,
0.07000732421875,
-0.01000213623046875,
-0.260009765625,
0.04998779296875,
0.040008544921875,
0.260009765625,
0.0999755859375,
-0.1600341796875,
0,
-0.2099609375,
0.280029296875,
0.1800537109375,
-0.1199951171875,
-0.22998046875,
-0.14... | 374 |
mp-1188342 | Tb5Ga3 | data_[Tb20Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.7007]
_cell_length_b [7.7007]
_cell_length_c [14.1512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tb5Ga3]
_chemical_formula_sum '[Tb20 Ga12]'
_cell_volume [839.1717]
_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 16 0.1702 0.3298 0.3525 1.0
Tb Tb1 4 0.0000 0.0000 0.0000 1.0
Ga Ga2 8 0.1219 0.3781 0.0000 1.0
Ga Ga3 4 0.0000 0.0000 0.2500 1.0
] | [
[
0.4599609375,
-0.01000213623046875,
0.01000213623046875,
-0.029998779296875,
-0.04998779296875,
-0.01000213623046875,
0.8701171875,
0,
0.040008544921875,
0.1700439453125,
-0.31005859375,
0.22998046875,
0.300048828125,
-0.07000732421875,
-0.18994140625,
... | 382 |
mp-8253 | Na5ReO6 | data_[Na10Re2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7498]
_cell_length_b [9.8416]
_cell_length_c [5.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5ReO6]
_chemical_formula_sum '[Na10 Re2 O12]'
_cell_volume [299.8919]
_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 4 0.0000 0.1709 0.5000 1.0
Na Na1 4 0.0000 0.3335 0.0000 1.0
Na Na2 2 0.0000 0.5000 0.5000 1.0
Re Re3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.2080 0.1382 0.2140 1.0
O O5 4 0.2031 0.0000 0.7977 1.0
] | [
[
-0.040008544921875,
0.04998779296875,
0.01000213623046875,
-0.27001953125,
0.09002685546875,
-0.09002685546875,
0.09002685546875,
0.260009765625,
-0.09002685546875,
-0.05999755859375,
-0.3798828125,
0.2900390625,
0.330078125,
-0.1600341796875,
-0.2700195... | 476 |
mp-1185386 | LiGdTl2 | data_[Li4Gd4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3575]
_cell_length_b [7.3575]
_cell_length_c [7.3575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiGdTl2]
_chemical_formula_sum '[Li4 Gd4 Tl8]'
_cell_volume [398.2880]
_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 0.0000 1.0
Gd Gd1 4 0.0000 0.0000 0.5000 1.0
Tl Tl2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.07000732421875,
0.08001708984375,
0.1800537109375,
-0.419921875,
-0.0200042724609375,
-0.08001708984375,
0.2900390625,
0.199951171875,
-0.25,
-0.05999755859375,
-0.27001953125,
0.39990234375,
0.1800537109375,
-0.1300048828125,
-0.25,
-0.02000427246... | 372 |
mp-1216392 | VCrO3 | data_[V6Cr6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.0939]
_cell_length_b [5.0939]
_cell_length_c [14.0125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V6 Cr6 O18]'
_cell_volume [314.8876]
_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
[
V V0 6 0.0000 0.0000 0.1495 1.0
Cr Cr1 6 0.0000 0.0000 0.8482 1.0
O O2 18 0.0313 0.3599 0.4174 1.0
] | [
[
0.509765625,
-0.04998779296875,
0.25,
-0.2900390625,
0.040008544921875,
-0.1199951171875,
0.7998046875,
-0.04998779296875,
0.239990234375,
-0.040008544921875,
-0.07000732421875,
0.340087890625,
0.25,
-0.07000732421875,
-0.18994140625,
-0.43994140625,... | 377 |
mp-1218438 | Sr3Nd(FeO4)2 | data_[Sr6Nd2Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.4932]
_cell_length_b [5.4788]
_cell_length_c [12.7018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr3Nd(FeO4)2]
_chemical_formula_sum '[Sr6 Nd2 Fe4 O16]'
_cell_volume [382.2714]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3545 1.0
Sr Sr1 2 0.0000 0.0000 0.6443 1.0
Sr Sr2 2 0.5000 0.0000 0.1454 1.0
Nd Nd3 2 0.5000 0.0000 0.8593 1.0
Fe Fe4 2 0.0000 0.0000 0.0028 1.0
Fe Fe5 2 0.5000 0.0000 0.4987 1.0
O O6 8 0.2579 0.2491 0.9964 1.0
O O7 2 0.0000 0.0000 0.1584 1.0
O O8 2 0.0000 0.0000 0.8391 1.0
O O9 2 0.5000 0.0000 0.3355 1.0
O O10 2 0.5000 0.0000 0.6765 1.0
] | [
[
0.18994140625,
0.07000732421875,
0.01000213623046875,
-0.2900390625,
0.239990234375,
-0.0999755859375,
0.68017578125,
0.1099853515625,
-0.08001708984375,
-0.0200042724609375,
-0.320068359375,
0.340087890625,
0.300048828125,
-0.1400146484375,
-0.300048828... | 673 |
mp-555251 | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [10.2195]
_cell_length_b [8.3078]
_cell_length_c [5.0863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [431.8388]
_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
[
Si Si0 8 0.1005 0.6441 0.5006 1.0
O O1 8 0.0763 0.7054 0.2005 1.0
O O2 4 0.0000 0.0000 0.0690 1.0
O O3 4 0.2500 0.5772 0.5342 1.0
] | [
[
0.18994140625,
-0.1500244140625,
0.2900390625,
-0.489990234375,
0.22998046875,
-0.199951171875,
0.740234375,
0.199951171875,
0,
-0.360107421875,
-0.22998046875,
0.56005859375,
0.04998779296875,
0.300048828125,
-0.1199951171875,
0.5,
0.04998779296... | 377 |
mp-1514 | UB2 | data_[U1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0825]
_cell_length_b [3.0825]
_cell_length_c [4.0186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [UB2]
_chemical_formula_sum '[U1 B2]'
_cell_volume [33.0676]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.5000 1.0
] | [
[
0.77978515625,
-0.199951171875,
-0.18994140625,
-0.1500244140625,
-0.1199951171875,
0.0999755859375,
1.2802734375,
0.04998779296875,
0.35009765625,
0.1800537109375,
-0.4599609375,
0.4599609375,
0.3701171875,
0.01000213623046875,
-0.360107421875,
-0.2... | 309 |
mp-1218017 | Ta5S8 | data_[Ta10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [26.1491]
_cell_length_b [3.2701]
_cell_length_c [5.7929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta5S8]
_chemical_formula_sum '[Ta10 S16]'
_cell_volume [485.3375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1260 0.5000 0.6326 1.0
Ta Ta1 4 0.1272 0.0000 0.1238 1.0
Ta Ta2 2 0.0000 0.0000 0.0000 1.0
S S3 4 0.0626 0.5000 0.2413 1.0
S S4 4 0.0629 0.0000 0.7374 1.0
S S5 4 0.1869 0.5000 0.3518 1.0
S S6 4 0.1878 0.0000 0.8507 1.0
] | [
[
1.1103515625,
-0.469970703125,
-0.300048828125,
-0.08001708984375,
-0.09002685546875,
-0.1400146484375,
1.76953125,
-0.1300048828125,
0.449951171875,
0.1199951171875,
-0.330078125,
0.429931640625,
0.2099609375,
0.05999755859375,
-0.260009765625,
-0.1... | 480 |
mp-1225662 | Er4SiNi3 | data_[Er4Si1Ni3]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8794]
_cell_length_b [4.0167]
_cell_length_c [10.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er4SiNi3]
_chemical_formula_sum '[Er4 Si1 Ni3]'
_cell_volume [160.4996]
_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
[
Er Er0 1 0.0000 0.0000 0.1422 1.0
Er Er1 1 0.0000 0.5000 0.8564 1.0
Er Er2 1 0.5000 0.0000 0.6409 1.0
Er Er3 1 0.5000 0.5000 0.3618 1.0
Si Si4 1 0.5000 0.5000 0.0674 1.0
Ni Ni5 1 0.0000 0.0000 0.4300 1.0
Ni Ni6 1 0.0000 0.5000 0.5704 1.0
Ni Ni7 1 0.5000 0.0000 0.9310 1.0
] | [
[
0.360107421875,
-0.040008544921875,
-0.05999755859375,
-0.0999755859375,
-0.04998779296875,
-0.05999755859375,
0.85009765625,
0,
0.09002685546875,
0.1400146484375,
-0.27001953125,
0.260009765625,
0.22998046875,
-0.08001708984375,
-0.1800537109375,
-0... | 538 |
mp-20973 | Ce2S3 | data_[Ce8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4555]
_cell_length_b [4.0395]
_cell_length_c [15.4569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ce2S3]
_chemical_formula_sum '[Ce8 S12]'
_cell_volume [465.5015]
_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 0.1372 0.2500 0.2067 1.0
Ce Ce1 4 0.2407 0.7500 0.4572 1.0
S S2 4 0.0111 0.2500 0.3925 1.0
S S3 4 0.1296 0.7500 0.0685 1.0
S S4 4 0.1474 0.2500 0.7798 1.0
] | [
[
0.7900390625,
-0.219970703125,
-0.1500244140625,
0.05999755859375,
0.1300048828125,
-0.1600341796875,
1.2001953125,
-0.09002685546875,
0.0999755859375,
0.1199951171875,
-0.219970703125,
0.219970703125,
0.25,
-0.040008544921875,
-0.1600341796875,
-0.2... | 411 |
mp-28760 | KRbS | data_[K4Rb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3550]
_cell_length_b [5.0514]
_cell_length_c [9.5567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KRbS]
_chemical_formula_sum '[K4 Rb4 S4]'
_cell_volume [403.3336]
_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
[
Rb Rb0 4 0.0216 0.7500 0.3238 1.0
K K1 4 0.1469 0.7500 0.9246 1.0
S S2 4 0.2366 0.2500 0.1083 1.0
] | [
[
-0.1099853515625,
0.260009765625,
0.1300048828125,
-0.320068359375,
-0.029998779296875,
-0.0200042724609375,
-0.2900390625,
0.1700439453125,
-0.1700439453125,
-0.04998779296875,
-0.1500244140625,
0.199951171875,
0.320068359375,
-0.199951171875,
-0.239990... | 370 |
mp-867358 | PuCl2 | data_[Pu2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.8369]
_cell_length_b [6.8369]
_cell_length_c [4.0606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [PuCl2]
_chemical_formula_sum '[Pu2 Cl4]'
_cell_volume [189.8057]
_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
[
Pu Pu0 2 0.0000 0.0000 0.0000 1.0
Cl Cl1 4 0.2049 0.7951 0.5000 1.0
] | [
[
0.199951171875,
0.01000213623046875,
-0.1600341796875,
-0.09002685546875,
0.029998779296875,
-0.04998779296875,
0.0200042724609375,
0.029998779296875,
0.029998779296875,
-0.0200042724609375,
-0.08001708984375,
0.18994140625,
0.199951171875,
-0.1500244140625,... | 309 |
mp-1186695 | Pr2TlHg | data_[Pr8Tl4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8263]
_cell_length_b [7.8263]
_cell_length_c [7.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pr2TlHg]
_chemical_formula_sum '[Pr8 Tl4 Hg4]'
_cell_volume [479.3622]
_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
[
Pr Pr0 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
Hg Hg2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.419921875,
-0.029998779296875,
0.029998779296875,
-0.07000732421875,
-0.04998779296875,
-0.04998779296875,
0.7099609375,
-0.07000732421875,
-0.07000732421875,
0.1700439453125,
-0.260009765625,
0.22998046875,
0.18994140625,
-0.029998779296875,
-0.090026... | 372 |
mp-23910 | CrHO2 | data_[Cr3H3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0582]
_cell_length_b [3.0582]
_cell_length_c [13.4923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CrHO2]
_chemical_formula_sum '[Cr3 H3 O6]'
_cell_volume [109.2842]
_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
[
Cr Cr0 3 0.0000 0.0000 0.9978 1.0
H H1 3 0.0000 0.0000 0.4877 1.0
O O2 3 0.0000 0.0000 0.4083 1.0
O O3 3 0.0000 0.0000 0.5927 1.0
] | [
[
-0.05999755859375,
0.35009765625,
0.5498046875,
-0.280029296875,
-0.05999755859375,
0.040008544921875,
0.219970703125,
0.1199951171875,
0.1700439453125,
0.07000732421875,
0,
0.199951171875,
0.389892578125,
-0.029998779296875,
-0.1300048828125,
-0.429... | 407 |
mp-18773 | WO3 | data_[W4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [5.4074]
_cell_length_b [5.4074]
_cell_length_c [7.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [WO3]
_chemical_formula_sum '[W4 O12]'
_cell_volume [228.5903]
_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
[
W W0 4 0.0000 0.5000 0.2303 1.0
O O1 8 0.2205 0.2205 0.2500 1.0
O O2 4 0.0000 0.5000 0.4954 1.0
] | [
[
1.1396484375,
-0.419921875,
0.1500244140625,
-0.2099609375,
0.3798828125,
-0.1099853515625,
1.98046875,
0.01000213623046875,
-0.219970703125,
0.09002685546875,
-0.340087890625,
0.4599609375,
0.1099853515625,
0.04998779296875,
0.01000213623046875,
-0.... | 344 |
mp-636978 | KCuCl3 | data_[K4Cu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7578]
_cell_length_b [14.3721]
_cell_length_c [9.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCuCl3]
_chemical_formula_sum '[K4 Cu4 Cl12]'
_cell_volume [672.1848]
_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 4 0.2428 0.6504 0.0367 1.0
Cu Cu1 4 0.3585 0.5402 0.6486 1.0
Cl Cl2 4 0.2206 0.6803 0.7224 1.0
Cl Cl3 4 0.2587 0.0304 0.3483 1.0
Cl Cl4 4 0.4724 0.5971 0.4388 1.0
] | [
[
0.1300048828125,
0.260009765625,
0.07000732421875,
-0.300048828125,
0.1300048828125,
-0.029998779296875,
-0.040008544921875,
0.18994140625,
-0.27001953125,
-0.1400146484375,
-0.239990234375,
0.300048828125,
0.47998046875,
-0.2900390625,
-0.3798828125,
... | 440 |
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