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 | condition_vector listlengths 6 2.78k |
|---|---|---|---|---|---|
mp-1221227 | Na3MnCoNiO6 | data_[Na6Mn2Co2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6650]
_cell_length_b [3.0293]
_cell_length_c [5.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na3MnCoNiO6]
_chemical_formula_sum '[Na6 Mn2 Co2 Ni2 O12]'
_cell_volume [254.6307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0001 0.0000 0.9997 1.0
Na Na1 2 0.1665 0.5000 0.0018 1.0
Na Na2 2 0.3320 0.0000 0.9957 1.0
Mn Mn3 2 0.4998 0.0000 0.5007 1.0
Co Co4 2 0.1737 0.0000 0.4935 1.0
Ni Ni5 2 0.3330 0.5000 0.5058 1.0
O O6 2 0.0723 0.0000 0.6901 1.0
O O7 2 0.0846 0.5000 0.3067 1.0
O O8 2 0.2412 0.5000 0.7108 1.0
O O9 2 0.2488 0.0000 0.2914 1.0
O O10 2 0.4187 0.0000 0.6983 1.0
O O11 2 0.4292 0.5000 0.3055 1.0
] | [
[
-0.1099853515625,
0.04998779296875,
-0.0200042724609375,
-0.31005859375,
0.07000732421875,
-0.09002685546875,
0.04998779296875,
0.280029296875,
-0.07000732421875,
-0.05999755859375,
-0.39990234375,
0.31005859375,
0.340087890625,
-0.1600341796875,
-0.2700... | 734 | [
[
0.8427,
0.0046
],
[
1.171,
0.9405
],
[
1.2151,
0.0073
],
[
1.6855,
0.0044
],
[
2.2327,
0.0037
],
[
2.3419,
0.238
],
[
2.429,
0.1393
],
[
2.439,
0.063
],
[
2.5227,
0.3178
],
[
2.5282,
0.1592
],
[... |
mp-974729 | Nd(Al2Cu)4 | data_[Nd2Al16Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.9013]
_cell_length_b [8.9013]
_cell_length_c [5.1991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd(Al2Cu)4]
_chemical_formula_sum '[Nd2 Al16 Cu8]'
_cell_volume [411.9421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.0000 0.2212 0.5000 1.0
Al Al2 8 0.0000 0.3489 0.0000 1.0
Cu Cu3 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.39990234375,
0.0200042724609375,
-0.0999755859375,
-0.1400146484375,
-0.2099609375,
-0.0200042724609375,
0.89990234375,
-0.09002685546875,
0.1300048828125,
0.1600341796875,
-0.3701171875,
0.320068359375,
0.260009765625,
0.0200042724609375,
-0.280029296... | 410 | [
[
0.9983,
0.2945
],
[
1.3996,
0.2952
],
[
1.4117,
0.1212
],
[
1.9879,
0.45
],
[
1.9965,
0.4877
],
[
2.2322,
0.1911
],
[
2.417,
0.0123
],
[
2.4382,
0.3513
],
[
2.6151,
0.0585
],
[
2.7991,
1
],
[
... |
mp-1185360 | LiMnIr2 | data_[Li4Mn4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8894]
_cell_length_b [5.8894]
_cell_length_c [5.8894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiMnIr2]
_chemical_formula_sum '[Li4 Mn4 Ir8]'
_cell_volume [204.2724]
_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
Mn Mn1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.08001708984375,
0.029998779296875,
-0.01000213623046875,
-0.39990234375,
0.08001708984375,
-0.27001953125,
0.389892578125,
0.22998046875,
-0.07000732421875,
-0.1400146484375,
-0.47998046875,
0.469970703125,
0.330078125,
-0.22998046875,
-0.340087890625,... | 372 | [
[
1.8479,
0.03
],
[
2.1337,
0.565
],
[
3.0176,
0.8279
],
[
3.5384,
0.0124
],
[
3.6957,
0.1578
],
[
4.2675,
0.1364
],
[
4.6504,
0.0045
],
[
4.7712,
0.2078
],
[
5.2266,
0.2808
],
[
5.5436,
0.0033
],
... |
mp-1188861 | LiCSN | data_[Li4C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3431]
_cell_length_b [3.8588]
_cell_length_c [5.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCSN]
_chemical_formula_sum '[Li4 C4 S4 N4]'
_cell_volume [254.5975]
_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 0.0988 0.7500 0.5614 1.0
C C1 4 0.1095 0.2500 0.1104 1.0
S S2 4 0.1858 0.2500 0.8623 1.0
N N3 4 0.0547 0.2500 0.2942 1.0
] | [
[
0.199951171875,
0.029998779296875,
0.07000732421875,
-0.27001953125,
0.1500244140625,
-0.1400146484375,
0.31005859375,
0.25,
-0.22998046875,
-0.1700439453125,
-0.3798828125,
0.360107421875,
0.330078125,
-0.1800537109375,
-0.239990234375,
-0.029998779... | 434 | [
[
1.0181,
0.0999
],
[
1.2809,
0.1214
],
[
1.555,
0.018
],
[
1.9204,
1
],
[
1.9271,
0.3974
],
[
2.0082,
0.0039
],
[
2.0362,
0.046
],
[
2.0717,
0.7347
],
[
2.2515,
0.7109
],
[
2.3509,
0.0226
],
[
... |
mp-677272 | La2EuS4 | data_[La8Eu4S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7795]
_cell_length_b [8.7795]
_cell_length_c [8.7132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2EuS4]
_chemical_formula_sum '[La8 Eu4 S16]'
_cell_volume [671.6127]
_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 8 0.1282 0.2500 0.6250 1.0
Eu Eu1 4 0.0000 0.0000 0.0000 1.0
S S2 16 0.0756 0.1737 0.3025 1.0
] | [
[
0.72021484375,
-0.260009765625,
-0.1400146484375,
-0.04998779296875,
0.1500244140625,
-0.31005859375,
1.150390625,
-0.08001708984375,
0.1400146484375,
0.029998779296875,
-0.18994140625,
0.330078125,
0.219970703125,
0.05999755859375,
-0.1400146484375,
... | 376 | [
[
1.016,
0.0047
],
[
1.7552,
1
],
[
1.7619,
0.5052
],
[
2.0242,
0.0648
],
[
2.0319,
0.0636
],
[
2.2631,
0.4414
],
[
2.2649,
0.521
],
[
2.2786,
0.4867
],
[
2.6792,
0.2937
],
[
2.6836,
0.3402
],
[
... |
mp-1104517 | Yb3Ga9Pt2 | data_[Yb6Ga18Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2995]
_cell_length_b [9.7147]
_cell_length_c [12.3841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Yb3Ga9Pt2]
_chemical_formula_sum '[Yb6 Ga18 Pt4]'
_cell_volume [517.2698]
_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 0.2017 1.0
Yb Yb1 2 0.0000 0.0000 0.5000 1.0
Ga Ga2 8 0.0000 0.2801 0.3636 1.0
Ga Ga3 8 0.0000 0.3669 0.1567 1.0
Ga Ga4 2 0.0000 0.5000 0.5000 1.0
Pt Pt5 4 0.0000 0.1818 0.0000 1.0
] | [
[
0.05999755859375,
0.09002685546875,
-0.05999755859375,
-0.2099609375,
-0.040008544921875,
0.04998779296875,
0.5498046875,
0.0200042724609375,
-0.0200042724609375,
0.1099853515625,
-0.300048828125,
0.280029296875,
0.22998046875,
-0.09002685546875,
-0.2700... | 475 | [
[
0.822,
0.0611
],
[
1.0147,
0.0834
],
[
1.5469,
0.0785
],
[
1.5981,
0.1942
],
[
1.644,
0.0856
],
[
1.6538,
0.0053
],
[
1.893,
0.0079
],
[
2.0055,
0.105
],
[
2.0165,
0.098
],
[
2.0294,
0.0299
],
[... |
mp-561310 | NaLiCO3 | data_[Na3Li3C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.4184]
_cell_length_b [8.4184]
_cell_length_c [3.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NaLiCO3]
_chemical_formula_sum '[Na3 Li3 C3 O9]'
_cell_volume [208.9031]
_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
[
Na Na0 3 0.0000 0.6555 0.5000 1.0
Li Li1 3 0.0000 0.2898 0.0000 1.0
C C2 2 0.3333 0.6667 0.0000 1.0
C C3 1 0.0000 0.0000 0.5000 1.0
O O4 6 0.2365 0.7480 0.0000 1.0
O O5 3 0.0000 0.1545 0.5000 1.0
] | [
[
0.01000213623046875,
0.040008544921875,
0,
-0.27001953125,
0.08001708984375,
-0.09002685546875,
0.1099853515625,
0.27001953125,
-0.09002685546875,
-0.07000732421875,
-0.389892578125,
0.280029296875,
0.320068359375,
-0.1500244140625,
-0.27001953125,
-... | 502 | [
[
0.8618,
0.0147
],
[
1.4927,
0.4408
],
[
1.7237,
0.0833
],
[
2.0372,
1
],
[
2.2802,
0.2513
],
[
2.374,
0.5684
],
[
2.5256,
0.3434
],
[
2.5855,
0.1265
],
[
2.9337,
0.1148
],
[
2.9855,
0.2399
],
[
... |
mp-777964 | Na2BiO3 | data_[Na8Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0011]
_cell_length_b [10.3518]
_cell_length_c [5.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2BiO3]
_chemical_formula_sum '[Na8 Bi4 O12]'
_cell_volume [347.8210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1588 0.5000 1.0
Na Na1 2 0.0000 0.0000 0.0000 1.0
Na Na2 2 0.0000 0.5000 0.5000 1.0
Bi Bi3 4 0.0000 0.3331 0.0000 1.0
O O4 8 0.2447 0.3182 0.7809 1.0
O O5 4 0.2140 0.5000 0.2252 1.0
] | [
[
0.0200042724609375,
0.08001708984375,
0.01000213623046875,
-0.27001953125,
0.09002685546875,
-0.07000732421875,
0.08001708984375,
0.27001953125,
-0.1199951171875,
-0.05999755859375,
-0.360107421875,
0.31005859375,
0.35009765625,
-0.1700439453125,
-0.3100... | 475 | [
[
1.1222,
1
],
[
1.2139,
0.2053
],
[
1.2679,
0.3674
],
[
1.4208,
0.2888
],
[
1.6532,
0.2027
],
[
1.9274,
0.1236
],
[
2.1258,
0.1894
],
[
2.1342,
0.3808
],
[
2.2245,
0.0774
],
[
2.2262,
0.2261
],
[... |
mp-1078776 | InBiS3 | data_[In2Bi2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6703]
_cell_length_b [3.9358]
_cell_length_c [9.9439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InBiS3]
_chemical_formula_sum '[In2 Bi2 S6]'
_cell_volume [260.9834]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.2456 0.7500 0.9971 1.0
Bi Bi1 2 0.3958 0.2500 0.6509 1.0
S S2 2 0.0821 0.2500 0.8566 1.0
S S3 2 0.2512 0.7500 0.4889 1.0
S S4 2 0.4278 0.2500 0.1491 1.0
] | [
[
-0.219970703125,
0.040008544921875,
0.07000732421875,
-0.509765625,
0.1500244140625,
0,
0.1099853515625,
0.22998046875,
-0.1700439453125,
-0.22998046875,
-0.39990234375,
0.56005859375,
0.31005859375,
-0.040008544921875,
-0.43994140625,
0.140014648437... | 437 | [
[
0.632,
0.0046
],
[
0.9422,
0.6067
],
[
1.1467,
0.6163
],
[
1.2641,
0.0609
],
[
1.5589,
0.2033
],
[
1.5941,
0.0174
],
[
1.717,
0.3299
],
[
1.8844,
0.017
],
[
1.8961,
0.2171
],
[
1.9514,
0.4218
],
... |
mp-1217581 | TbAlNi4 | data_[Tb2Al2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.0138]
_cell_length_b [8.4008]
_cell_length_c [4.0044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TbAlNi4]
_chemical_formula_sum '[Tb2 Al2 Ni8]'
_cell_volume [168.6670]
_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 0.0000 1.0
Al Al1 2 0.0000 0.0000 0.5000 1.0
Ni Ni2 4 0.0000 0.1663 0.0000 1.0
Ni Ni3 4 0.2500 0.2500 0.5000 1.0
] | [
[
0.56982421875,
-0.1300048828125,
-0.08001708984375,
-0.1199951171875,
0.08001708984375,
-0.040008544921875,
1.08984375,
-0.029998779296875,
0.08001708984375,
0.1400146484375,
-0.35009765625,
0.330078125,
0.280029296875,
-0.040008544921875,
-0.22998046875... | 404 | [
[
1.4594,
0.1348
],
[
1.5691,
0.2448
],
[
2.1428,
0.3747
],
[
2.1678,
0.4974
],
[
2.5063,
0.1475
],
[
2.57,
0.5507
],
[
2.9188,
0.3478
],
[
2.957,
0.8156
],
[
2.9917,
0.1594
],
[
3.0111,
1
],
[
... |
mp-1226849 | CdIn3Te4As | data_[Cd1In3Te4As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3979]
_cell_length_b [7.7547]
_cell_length_c [7.8303]
_cell_angle_alpha [80.8910]
_cell_angle_beta [66.1963]
_cell_angle_gamma [65.8079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdIn3Te4As]
_chemical_formula_sum '[Cd1 In3 Te4 As1]'
_cell_volume [324.2168]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.9895 0.0046 0.0089 1.0
In In1 1 0.2117 0.3873 0.2067 1.0
In In2 1 0.3945 0.8157 0.3960 1.0
In In3 1 0.5984 0.1938 0.5902 1.0
Te Te4 1 0.1318 0.3239 0.8944 1.0
Te Te5 1 0.3809 0.6900 0.0813 1.0
Te Te6 1 0.7489 0.5083 0.5204 1.0
Te Te7 1 0.9406 0.8784 0.7039 1.0
As As8 1 0.5537 0.0980 0.2982 1.0
] | [
[
-0.409912109375,
0.3798828125,
0.22998046875,
-0.35009765625,
0.05999755859375,
0.1400146484375,
-0.4599609375,
0.219970703125,
-0.360107421875,
0,
-0.1400146484375,
0.25,
0.1199951171875,
-0.1300048828125,
-0.25,
-0.1400146484375,
0.340087890625... | 599 | [
[
0.8771,
0.0268
],
[
0.8883,
0.0224
],
[
1.1614,
0.0311
],
[
1.1619,
0.0386
],
[
1.1631,
0.0274
],
[
1.1682,
0.0307
],
[
1.243,
0.037
],
[
1.2536,
0.0249
],
[
1.6945,
0.0435
],
[
1.6988,
0.9861
],
... |
mp-1188441 | TiCu4 | data_[Ti4Cu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.4982]
_cell_length_b [4.3362]
_cell_length_c [13.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCu4]
_chemical_formula_sum '[Ti4 Cu16]'
_cell_volume [254.1836]
_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
[
Ti Ti0 4 0.1592 0.2500 0.4033 1.0
Cu Cu1 4 0.1634 0.2500 0.9970 1.0
Cu Cu2 4 0.1636 0.2500 0.2013 1.0
Cu Cu3 4 0.1680 0.2500 0.7978 1.0
Cu Cu4 4 0.1789 0.2500 0.6047 1.0
] | [
[
0.6298828125,
-0.05999755859375,
0.0999755859375,
-0.1800537109375,
-0.1600341796875,
0.0999755859375,
1,
0.0200042724609375,
0,
0.1800537109375,
-0.25,
0.18994140625,
0.27001953125,
-0.05999755859375,
-0.1300048828125,
-0.18994140625,
0.10998535... | 410 | [
[
0.9643,
0.0062
],
[
1.4777,
0.0065
],
[
1.5271,
0.0118
],
[
1.6973,
0.0144
],
[
1.9286,
0.0057
],
[
2.0474,
0.0093
],
[
2.0696,
0.0067
],
[
2.7862,
0.2404
],
[
2.7936,
0.1234
],
[
2.898,
0.4346
],... |
mp-2400 | NaS | data_[Na4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5143]
_cell_length_b [4.5143]
_cell_length_c [10.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaS]
_chemical_formula_sum '[Na4 S4]'
_cell_volume [181.5021]
_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 2 0.0000 0.0000 0.0000 1.0
Na Na1 2 0.3333 0.6667 0.2500 1.0
S S2 4 0.3333 0.6667 0.6446 1.0
] | [
[
0,
0.1300048828125,
0.029998779296875,
-0.260009765625,
0.1199951171875,
-0.05999755859375,
-0.07000732421875,
0.2900390625,
-0.1700439453125,
-0.07000732421875,
-0.31005859375,
0.31005859375,
0.330078125,
-0.1800537109375,
-0.320068359375,
-0.099975... | 343 | [
[
1.2219,
0.069
],
[
1.6072,
0.1802
],
[
1.7194,
0.4016
],
[
2.0189,
0.792
],
[
2.4377,
0.4527
],
[
2.4438,
0.003
],
[
2.7837,
1
],
[
2.9249,
0.2185
],
[
3.0401,
0.0285
],
[
3.2143,
0.0189
],
[
... |
mp-755297 | Li2CoO2 | data_[Li2Co1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [3.1530]
_cell_length_b [3.1530]
_cell_length_c [5.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2CoO2]
_chemical_formula_sum '[Li2 Co1 O2]'
_cell_volume [44.1179]
_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 0.6425 1.0
Co Co1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.3333 0.6667 0.2371 1.0
] | [
[
0.07000732421875,
0.0200042724609375,
0.08001708984375,
-0.2900390625,
0.1099853515625,
-0.2099609375,
0.3701171875,
0.18994140625,
-0.1600341796875,
-0.0999755859375,
-0.330078125,
0.280029296875,
0.27001953125,
-0.1400146484375,
-0.1800537109375,
-... | 373 | [
[
1.2262,
0.8888
],
[
2.301,
0.2542
],
[
2.4523,
0.032
],
[
2.6073,
1
],
[
3.3628,
0.6129
],
[
3.6785,
0.05
],
[
3.9855,
0.2742
],
[
4.1699,
0.1509
],
[
4.3389,
0.1724
],
[
4.6021,
0.03
],
[
4... |
mp-1112148 | Cs2NaMoI6 | data_[Cs8Na4Mo4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0370]
_cell_length_b [12.0370]
_cell_length_c [12.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaMoI6]
_chemical_formula_sum '[Cs8 Na4 Mo4 I24]'
_cell_volume [1744.0368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
Mo Mo2 4 0.0000 0.0000 0.0000 1.0
I I3 24 0.0000 0.0000 0.2348 1.0
] | [
[
0.1099853515625,
0.2900390625,
0.1199951171875,
-0.429931640625,
0.0200042724609375,
0.09002685546875,
-0.1700439453125,
0.27001953125,
-0.340087890625,
-0.1600341796875,
-0.1700439453125,
0.31005859375,
0.360107421875,
-0.27001953125,
-0.340087890625,
... | 443 | [
[
0.9041,
0.142
],
[
1.044,
0.0536
],
[
1.4764,
0.0645
],
[
1.7312,
0.0113
],
[
1.8082,
1
],
[
2.088,
0.8371
],
[
2.2753,
0.0042
],
[
2.3344,
0.0201
],
[
2.5572,
0.0228
],
[
2.7123,
0.0804
],
[
... |
mp-20950 | Nd(SiPt)2 | data_[Nd2Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2516]
_cell_length_b [4.2516]
_cell_length_c [9.9866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd(SiPt)2]
_chemical_formula_sum '[Nd2 Si4 Pt4]'
_cell_volume [180.5140]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3799 1.0
Pt Pt2 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.4599609375,
-0.0200042724609375,
-0.08001708984375,
-0.1500244140625,
-0.0200042724609375,
-0.0999755859375,
0.9501953125,
-0.04998779296875,
0.07000732421875,
0.1300048828125,
-0.340087890625,
0.360107421875,
0.239990234375,
0.0200042724609375,
-0.229... | 374 | [
[
1.2583,
0.2504
],
[
1.6062,
0.1066
],
[
2.09,
0.0861
],
[
2.3972,
0.1224
],
[
2.4396,
1
],
[
2.5167,
0.1802
],
[
2.9557,
0.3495
],
[
3.2124,
0.0895
],
[
3.2713,
0.1317
],
[
3.3639,
0.0297
],
[
... |
mp-1019278 | TbGeAu | data_[Tb2Ge2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4847]
_cell_length_b [4.4847]
_cell_length_c [7.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [TbGeAu]
_chemical_formula_sum '[Tb2 Ge2 Au2]'
_cell_volume [128.5728]
_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 0.0000 0.2501 1.0
Ge Ge1 2 0.3333 0.6667 0.4559 1.0
Au Au2 2 0.3333 0.6667 0.0340 1.0
] | [
[
0.52001953125,
-0.01000213623046875,
-0.04998779296875,
-0.07000732421875,
-0.0200042724609375,
-0.04998779296875,
0.919921875,
-0.0200042724609375,
0.04998779296875,
0.1600341796875,
-0.25,
0.2900390625,
0.25,
-0.040008544921875,
-0.22998046875,
-0.... | 372 | [
[
1.6178,
0.0077
],
[
1.7024,
0.0443
],
[
1.828,
0.3338
],
[
2.3485,
1
],
[
2.802,
0.7192
],
[
3.0229,
0.1962
],
[
3.2787,
0.0461
],
[
3.3456,
0.0648
],
[
3.4048,
0.0789
],
[
3.6561,
0.2693
],
[
... |
mp-547792 | KSbO3 | data_[K6Sb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4752]
_cell_length_b [5.4752]
_cell_length_c [18.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KSbO3]
_chemical_formula_sum '[K6 Sb6 O18]'
_cell_volume [483.8469]
_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
[
K K0 6 0.0000 0.0000 0.3611 1.0
Sb Sb1 6 0.0000 0.0000 0.1642 1.0
O O2 18 0.0049 0.6022 0.4377 1.0
] | [
[
-0.04998779296875,
0.2099609375,
0.05999755859375,
-0.31005859375,
0.05999755859375,
-0.04998779296875,
-0.1300048828125,
0.1800537109375,
-0.18994140625,
-0.1099853515625,
-0.1700439453125,
0.239990234375,
0.3701171875,
-0.2099609375,
-0.2900390625,
... | 377 | [
[
1.0114,
1
],
[
1.3673,
0.2727
],
[
1.4868,
0.5991
],
[
1.8906,
0.6724
],
[
2.0228,
0.1851
],
[
2.1441,
0.1747
],
[
2.2952,
0.7069
],
[
2.5081,
0.3988
],
[
2.6716,
0.0035
],
[
2.7065,
0.0114
],
[... |
mp-16341 | Li2HgGe | data_[Li8Hg4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4742]
_cell_length_b [6.4742]
_cell_length_c [6.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2HgGe]
_chemical_formula_sum '[Li8 Hg4 Ge4]'
_cell_volume [271.3741]
_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
Hg Hg1 4 0.0000 0.0000 0.5000 1.0
Ge Ge2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.040008544921875,
0.09002685546875,
0.07000732421875,
-0.39990234375,
0,
-0.0999755859375,
0.260009765625,
0.2099609375,
-0.1700439453125,
-0.0999755859375,
-0.340087890625,
0.409912109375,
0.239990234375,
-0.1700439453125,
-0.300048828125,
-0.02999... | 372 | [
[
1.6809,
0.4097
],
[
1.941,
1
],
[
2.745,
0.9128
],
[
3.2187,
0.223
],
[
3.3619,
0.2858
],
[
3.882,
0.1568
],
[
4.2303,
0.0952
],
[
4.3402,
0.3739
],
[
4.7544,
0.3206
],
[
5.0428,
0.074
],
[
... |
mp-1215947 | YLu(BIr)8 | data_[Y1Lu1B8Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.3975]
_cell_length_b [5.3975]
_cell_length_c [7.4543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [YLu(BIr)8]
_chemical_formula_sum '[Y1 Lu1 B8 Ir8]'
_cell_volume [217.1684]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.5000 1.0
Lu Lu1 1 0.5000 0.5000 0.0000 1.0
B B2 4 0.0000 0.3271 0.8469 1.0
B B3 4 0.1723 0.5000 0.3464 1.0
Ir Ir4 4 0.0000 0.2493 0.1432 1.0
Ir Ir5 4 0.2515 0.5000 0.6464 1.0
] | [
[
0.56982421875,
-0.1800537109375,
-0.1700439453125,
-0.1700439453125,
0.09002685546875,
-0.25,
1.240234375,
0.040008544921875,
0.1800537109375,
0.0999755859375,
-0.3798828125,
0.39990234375,
0.18994140625,
0.029998779296875,
-0.18994140625,
-0.0800170... | 503 | [
[
0.8429,
0.017
],
[
1.1641,
0.0133
],
[
1.4372,
0.111
],
[
1.6463,
0.0515
],
[
1.6858,
0.0073
],
[
1.8495,
0.0083
],
[
2.0487,
0.4754
],
[
2.3282,
0.0284
],
[
2.3563,
0.0523
],
[
2.4761,
0.8213
],
... |
mp-1224950 | FeCoSb4 | data_[Fe1Co1Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.7418]
_cell_length_b [3.2708]
_cell_length_c [6.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [FeCoSb4]
_chemical_formula_sum '[Fe1 Co1 Sb4]'
_cell_volume [121.5897]
_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
Co Co1 1 0.5000 0.5000 0.5000 1.0
Sb Sb2 2 0.1951 0.0000 0.3545 1.0
Sb Sb3 2 0.3045 0.5000 0.8562 1.0
] | [
[
0.419921875,
0.1500244140625,
-0.09002685546875,
-0.1300048828125,
0.1099853515625,
0.1700439453125,
0.66015625,
0.08001708984375,
-0.01000213623046875,
0.1199951171875,
-0.2099609375,
0.320068359375,
0.1199951171875,
-0.1300048828125,
-0.389892578125,
... | 404 | [
[
1.4609,
0.0086
],
[
1.4644,
0.0068
],
[
2.1522,
0.3208
],
[
2.1886,
0.317
],
[
2.2108,
0.7929
],
[
2.2259,
0.9533
],
[
2.2305,
0.907
],
[
2.392,
0.2203
],
[
2.3962,
0.2387
],
[
2.4134,
0.9723
],
... |
mp-867272 | LiAlCu2 | data_[Li4Al4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8781]
_cell_length_b [5.8781]
_cell_length_c [5.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiAlCu2]
_chemical_formula_sum '[Li4 Al4 Cu8]'
_cell_volume [203.1048]
_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
Al Al1 4 0.0000 0.0000 0.5000 1.0
Cu Cu2 8 0.2500 0.2500 0.2500 1.0
] | [
[
-0.01000213623046875,
0.029998779296875,
0.029998779296875,
-0.4599609375,
-0.07000732421875,
-0.04998779296875,
0.35009765625,
0.1800537109375,
-0.0999755859375,
-0.07000732421875,
-0.4599609375,
0.4599609375,
0.239990234375,
-0.1600341796875,
-0.340087... | 372 | [
[
1.8514,
0.0459
],
[
2.1378,
0.5342
],
[
3.0233,
1
],
[
3.5452,
0.0195
],
[
3.7028,
0.1299
],
[
4.2756,
0.1528
],
[
4.6593,
0.0079
],
[
4.7803,
0.1506
],
[
5.2366,
0.2961
],
[
5.5542,
0.0061
],
[... |
mp-1185774 | Mg2Sc | data_[Mg8Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2597]
_cell_length_b [16.5897]
_cell_length_c [5.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mg2Sc]
_chemical_formula_sum '[Mg8 Sc4]'
_cell_volume [280.0484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.1110 0.7500 1.0
Mg Mg1 4 0.0000 0.2230 0.2500 1.0
Sc Sc2 4 0.0000 0.4440 0.7500 1.0
] | [
[
-0.219970703125,
-0.040008544921875,
0.199951171875,
-0.43994140625,
-0.1300048828125,
0.09002685546875,
0.0999755859375,
0.1300048828125,
0.07000732421875,
-0.0200042724609375,
-0.22998046875,
0.1700439453125,
0.1600341796875,
-0.08001708984375,
-0.2900... | 342 | [
[
0.7575,
0.1649
],
[
1.4303,
0.0532
],
[
1.9409,
0.058
],
[
1.9644,
0.0493
],
[
2.2375,
0.2336
],
[
2.2724,
0.122
],
[
2.3089,
0.0083
],
[
2.4265,
0.3805
],
[
2.542,
0.0144
],
[
2.5453,
1
],
[
... |
mp-776164 | LiFeF4 | data_[Li2Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6494]
_cell_length_b [4.7727]
_cell_length_c [5.6591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li2 Fe2 F8]'
_cell_volume [138.6956]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.5000 1.0
Fe Fe1 2 0.0000 0.0000 0.0000 1.0
F F2 4 0.1424 0.2069 0.3398 1.0
F F3 4 0.3271 0.6855 0.6376 1.0
] | [
[
0.219970703125,
-0.0200042724609375,
0.07000732421875,
-0.280029296875,
0.1400146484375,
-0.1600341796875,
0.489990234375,
0.22998046875,
-0.239990234375,
-0.1400146484375,
-0.429931640625,
0.330078125,
0.31005859375,
-0.1300048828125,
-0.18994140625,
... | 405 | [
[
1.2236,
0.9496
],
[
1.7959,
0.6943
],
[
1.8644,
1
],
[
2.23,
0.158
],
[
2.443,
0.0728
],
[
2.443,
0.1279
],
[
2.4472,
0.0474
],
[
2.5926,
0.1708
],
[
2.7751,
0.2798
],
[
2.7788,
0.2539
],
[
... |
mp-30875 | Ti2Sn | data_[Ti4Sn2]
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 [P6_3/mmc]
_cell_length_a [4.7532]
_cell_length_b [4.7532]
_cell_length_c [5.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti2Sn]
_chemical_formula_sum '[Ti4 Sn2]'
_cell_volume [110.3888]
_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
[
Ti Ti0 2 0.0000 0.0000 0.0000 1.0
Ti Ti1 2 0.3333 0.6667 0.7500 1.0
Sn Sn2 2 0.3333 0.6667 0.2500 1.0
] | [
[
0.7001953125,
-0.0200042724609375,
-0.01000213623046875,
-0.2099609375,
-0.08001708984375,
0.1099853515625,
1.080078125,
0.0999755859375,
0.1199951171875,
0.1800537109375,
-0.239990234375,
0.239990234375,
0.31005859375,
-0.05999755859375,
-0.2900390625,
... | 343 | [
[
1.5264,
0.1144
],
[
1.8895,
0.4172
],
[
2.2274,
0.1695
],
[
2.6438,
1
],
[
2.7002,
0.6959
],
[
3.0527,
0.0205
],
[
3.2495,
0.1038
],
[
3.457,
0.2896
],
[
3.6732,
0.0733
],
[
3.7789,
0.2367
],
[
... |
mp-15822 | LiSmGe | data_[Li3Sm3Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2231]
_cell_length_b [7.2231]
_cell_length_c [4.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LiSmGe]
_chemical_formula_sum '[Li3 Sm3 Ge3]'
_cell_volume [195.8415]
_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 3 0.0000 0.2329 0.5000 1.0
Sm Sm1 3 0.0000 0.5795 0.0000 1.0
Ge Ge2 2 0.3333 0.6667 0.5000 1.0
Ge Ge3 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.08001708984375,
0.040008544921875,
0.08001708984375,
-0.320068359375,
0.0200042724609375,
-0.07000732421875,
0.260009765625,
0.1800537109375,
-0.1300048828125,
-0.07000732421875,
-0.330078125,
0.330078125,
0.260009765625,
-0.1700439453125,
-0.270019531... | 405 | [
[
1.0044,
0.2364
],
[
1.4496,
0.3859
],
[
1.7397,
0.4037
],
[
1.7636,
0.0117
],
[
2.0089,
0.3792
],
[
2.2645,
0.8303
],
[
2.4773,
1
],
[
2.6575,
0.1893
],
[
2.8992,
0.2309
],
[
3.0133,
0.1639
],
[... |
mp-1111567 | K2ScTlF6 | data_[K8Sc4Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3473]
_cell_length_b [9.3473]
_cell_length_c [9.3473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScTlF6]
_chemical_formula_sum '[K8 Sc4 Tl4 F24]'
_cell_volume [816.6877]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.0000 0.0000 0.5000 1.0
F F3 24 0.0000 0.0000 0.2174 1.0
] | [
[
0.07000732421875,
0.2099609375,
0.0999755859375,
-0.260009765625,
0.09002685546875,
-0.01000213623046875,
-0.0999755859375,
0.18994140625,
-0.219970703125,
-0.0999755859375,
-0.0999755859375,
0.1800537109375,
0.340087890625,
-0.18994140625,
-0.2600097656... | 439 | [
[
1.1643,
0.1175
],
[
1.3444,
0.1749
],
[
1.9013,
0.3083
],
[
2.2294,
0.1212
],
[
2.3285,
0.0037
],
[
2.6888,
0.1278
],
[
2.93,
0.0804
],
[
3.0061,
0.0761
],
[
3.2931,
0.1181
],
[
3.4928,
0.0369
],
... |
mp-684705 | CaLaMnMoO6 | data_[Ca2La2Mn2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.8775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6098]
_cell_length_b [5.7746]
_cell_length_c [9.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaMnMoO6]
_chemical_formula_sum '[Ca2 La2 Mn2 Mo2 O12]'
_cell_volume [261.4808]
_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 0.2342 0.3054 0.7455 1.0
La La1 2 0.7655 0.1971 0.2564 1.0
Mn Mn2 2 0.0005 0.2524 0.0001 1.0
Mo Mo3 2 0.5017 0.2521 0.5011 1.0
O O4 2 0.1548 0.4427 0.4487 1.0
O O5 2 0.2697 0.0298 0.9452 1.0
O O6 2 0.3556 0.2899 0.2571 1.0
O O7 2 0.6386 0.2145 0.7421 1.0
O O8 2 0.7315 0.4683 0.0522 1.0
O O9 2 0.8478 0.0599 0.5516 1.0
] | [
[
0.300048828125,
-0.040008544921875,
-0.040008544921875,
-0.18994140625,
0.1700439453125,
-0.0999755859375,
0.830078125,
0.08001708984375,
-0.0200042724609375,
-0.040008544921875,
-0.330078125,
0.31005859375,
0.27001953125,
-0.0999755859375,
-0.2299804687... | 664 | [
[
1.0881,
0.0232
],
[
1.3378,
0.4348
],
[
1.356,
0.188
],
[
1.3721,
0.2185
],
[
1.7386,
0.074
],
[
1.7511,
0.0711
],
[
1.8994,
0.0181
],
[
2.1761,
0.4376
],
[
2.1951,
0.9949
],
[
2.215,
1
],
[
... |
mp-2832 | Cr2Se3 | data_[Cr12Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.3592]
_cell_length_b [6.3592]
_cell_length_c [17.6831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cr2Se3]
_chemical_formula_sum '[Cr12 Se18]'
_cell_volume [619.2909]
_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
[
Cr Cr0 6 0.0000 0.0000 0.3239 1.0
Cr Cr1 3 -0.0000 0.0000 0.5000 1.0
Cr Cr2 3 0.0000 0.0000 0.0000 1.0
Se Se3 18 0.0079 0.6579 0.2542 1.0
] | [
[
-0.0200042724609375,
0.330078125,
0.35009765625,
-0.340087890625,
-0.0200042724609375,
0.08001708984375,
0.05999755859375,
0.18994140625,
0.04998779296875,
0.040008544921875,
-0.040008544921875,
0.2099609375,
0.360107421875,
-0.1199951171875,
-0.25,
... | 384 | [
[
1.066,
0.1305
],
[
1.1949,
0.0528
],
[
1.3441,
0.0453
],
[
1.8226,
0.0155
],
[
2.1114,
0.0141
],
[
2.1319,
0.0747
],
[
2.2453,
1
],
[
2.6882,
0.0263
],
[
2.8919,
0.0151
],
[
2.9069,
0.5331
],
[
... |
mp-865364 | DyTaRu2 | data_[Dy4Ta4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5493]
_cell_length_b [6.5493]
_cell_length_c [6.5493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyTaRu2]
_chemical_formula_sum '[Dy4 Ta4 Ru8]'
_cell_volume [280.9213]
_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 0.0000 1.0
Ta Ta1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.0200042724609375,
-0.08001708984375,
-0.08001708984375,
-0.2099609375,
0.09002685546875,
-0.1199951171875,
0.64013671875,
0.1800537109375,
0.09002685546875,
0.09002685546875,
-0.419921875,
0.260009765625,
0.300048828125,
-0.04998779296875,
-0.219970703... | 372 | [
[
1.9187,
0.0262
],
[
2.7135,
0.3623
],
[
3.3233,
0.0081
],
[
3.8375,
0.062
],
[
4.2904,
0.011
],
[
4.6999,
0.1253
],
[
5.427,
0.0399
],
[
5.7562,
0.006
],
[
6.0676,
0.0626
],
[
6.3637,
0.0042
],
... |
mp-12571 | HfBeSi | data_[Hf2Be2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7080]
_cell_length_b [3.7080]
_cell_length_c [7.1347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HfBeSi]
_chemical_formula_sum '[Hf2 Be2 Si2]'
_cell_volume [84.9526]
_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
[
Hf Hf0 2 0.0000 0.0000 0.0000 1.0
Be Be1 2 0.3333 0.6667 0.2500 1.0
Si Si2 2 0.3333 0.6667 0.7500 1.0
] | [
[
0.97998046875,
-0.31005859375,
-0.31005859375,
-0.1500244140625,
-0.05999755859375,
0.04998779296875,
1.759765625,
-0.0200042724609375,
0.419921875,
0.2099609375,
-0.449951171875,
0.419921875,
0.2900390625,
-0.040008544921875,
-0.39990234375,
-0.3200... | 371 | [
[
1.7613,
0.25
],
[
1.9567,
0.7422
],
[
2.1457,
0.0183
],
[
2.6326,
1
],
[
3.2876,
0.0051
],
[
3.389,
0.2778
],
[
3.5226,
0.082
],
[
3.8194,
0.1768
],
[
3.9133,
0.1017
],
[
4.0296,
0.1847
],
[
... |
mp-1225679 | ErGaNi | data_[Er4Ga4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6586]
_cell_length_b [4.1784]
_cell_length_c [6.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErGaNi]
_chemical_formula_sum '[Er4 Ga4 Ni4]'
_cell_volume [212.5030]
_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 4 0.0565 0.5000 0.8121 1.0
Ga Ga1 4 0.1744 0.0000 0.6006 1.0
Ni Ni2 4 0.1591 0.0000 0.2059 1.0
] | [
[
0.389892578125,
-0.04998779296875,
-0.04998779296875,
-0.1099853515625,
-0.04998779296875,
-0.05999755859375,
0.89990234375,
-0.029998779296875,
0.09002685546875,
0.1300048828125,
-0.280029296875,
0.280029296875,
0.22998046875,
-0.09002685546875,
-0.1899... | 371 | [
[
1.1933,
0.0284
],
[
1.6745,
0.0846
],
[
1.7211,
0.3839
],
[
1.7687,
0.0036
],
[
1.8623,
0.0926
],
[
2.3757,
0.4723
],
[
2.3865,
0.2564
],
[
2.4783,
1
],
[
2.4941,
0.5076
],
[
2.592,
0.6209
],
[
... |
mp-1102038 | MgH2 | data_[Mg4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [4.8232]
_cell_length_b [4.8232]
_cell_length_c [4.8232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [112.2057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.1519 0.6519 0.8481 1.0
] | [
[
-0.580078125,
0,
0.08001708984375,
-0.429931640625,
-0.01000213623046875,
-0.0200042724609375,
-0.1800537109375,
0.18994140625,
0.01000213623046875,
-0.09002685546875,
-0.25,
0.1600341796875,
0.1400146484375,
-0.0200042724609375,
-0.199951171875,
-0.... | 309 | [
[
2.2563,
1
],
[
2.6054,
0.4828
],
[
2.9129,
0.004
],
[
3.6846,
0.3504
],
[
4.3205,
0.4087
],
[
4.5127,
0.112
],
[
5.2108,
0.047
],
[
5.6783,
0.1441
],
[
5.8258,
0.1404
],
[
6.3819,
0.1101
],
[
... |
mp-1187002 | Sm2MgCd | data_[Sm8Mg4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6581]
_cell_length_b [7.6581]
_cell_length_c [7.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm2MgCd]
_chemical_formula_sum '[Sm8 Mg4 Cd4]'
_cell_volume [449.1144]
_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 8 0.2500 0.2500 0.2500 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.1500244140625,
0.05999755859375,
0.0200042724609375,
-0.04998779296875,
-0.08001708984375,
0.0200042724609375,
0.39990234375,
0.0200042724609375,
0,
0.05999755859375,
-0.260009765625,
0.199951171875,
0.239990234375,
-0.0999755859375,
-0.1300048828125,
... | 372 | [
[
1.4211,
0.0946
],
[
1.6409,
0.1569
],
[
2.3206,
1
],
[
2.7212,
0.0521
],
[
2.8422,
0.049
],
[
3.2819,
0.1803
],
[
3.5763,
0.0219
],
[
3.6692,
0.0693
],
[
4.0194,
0.3717
],
[
4.2633,
0.0159
],
[
... |
mp-15634 | Cs2NaTiF6 | data_[Cs12Na6Ti6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3868]
_cell_length_b [6.3868]
_cell_length_c [31.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaTiF6]
_chemical_formula_sum '[Cs12 Na6 Ti6 F36]'
_cell_volume [1108.8254]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1280 1.0
Cs Cs1 6 0.0000 0.0000 0.2816 1.0
Na Na2 6 0.0000 0.0000 0.4028 1.0
Ti Ti3 3 -0.0000 -0.0000 0.5000 1.0
Ti Ti4 3 0.0000 0.0000 0.0000 1.0
F F5 18 0.0359 0.5179 0.7035 1.0
F F6 18 0.0469 0.5234 0.1279 1.0
] | [
[
0,
0.260009765625,
0.1700439453125,
-0.280029296875,
0,
0,
-0.199951171875,
0.1300048828125,
-0.219970703125,
-0.1099853515625,
-0.0999755859375,
0.1800537109375,
0.280029296875,
-0.2099609375,
-0.219970703125,
-0.300048828125,
0.08001708984375,
... | 546 | [
[
0.6005,
0.0144
],
[
1.1535,
0.0513
],
[
1.2045,
0.0329
],
[
1.3898,
0.0059
],
[
1.514,
0.4414
],
[
1.8016,
0.0191
],
[
1.8038,
0.6675
],
[
1.9634,
0.3191
],
[
1.9676,
1
],
[
2.0572,
0.0075
],
[
... |
mp-1667 | Co2Ge | data_[Co4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0053]
_cell_length_b [4.0053]
_cell_length_c [5.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Co2Ge]
_chemical_formula_sum '[Co4 Ge2]'
_cell_volume [69.6741]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
Co Co1 2 0.3333 0.6667 0.7500 1.0
Ge Ge2 2 0.3333 0.6667 0.2500 1.0
] | [
[
0.5498046875,
-0.1600341796875,
0,
-0.18994140625,
0.1500244140625,
-0.01000213623046875,
1.1201171875,
0.1099853515625,
0.1500244140625,
0.05999755859375,
-0.320068359375,
0.330078125,
0.1700439453125,
0,
-0.35009765625,
-0.0999755859375,
0.1500... | 342 | [
[
1.8114,
0.0047
],
[
2.2025,
0.0177
],
[
2.5057,
0.0943
],
[
3.0919,
0.899
],
[
3.1375,
1
],
[
3.8333,
0.0046
],
[
4.0153,
0.1292
],
[
4.1723,
0.0037
],
[
4.4049,
0.265
],
[
4.9536,
0.0048
],
[
... |
mp-29337 | Tl3BS3 | data_[Tl6B2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7899]
_cell_length_b [9.9908]
_cell_length_c [6.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3BS3]
_chemical_formula_sum '[Tl6 B2 S6]'
_cell_volume [385.7968]
_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
[
Tl Tl0 4 0.2859 0.5485 0.6713 1.0
Tl Tl1 2 0.1596 0.2500 0.0087 1.0
B B2 2 0.3877 0.7500 0.2607 1.0
S S3 4 0.2508 0.5905 0.1802 1.0
S S4 2 0.3346 0.2500 0.5720 1.0
] | [
[
-0.0999755859375,
0.18994140625,
0.09002685546875,
-0.1199951171875,
-0.0200042724609375,
0.1500244140625,
0.0200042724609375,
0.1199951171875,
-0.31005859375,
-0.0200042724609375,
-0.1800537109375,
0.1300048828125,
0.2900390625,
-0.199951171875,
-0.2299... | 438 | [
[
1.1327,
0.0394
],
[
1.2578,
0.0697
],
[
1.2639,
0.015
],
[
1.3402,
0.0556
],
[
1.4804,
0.2524
],
[
1.5436,
0.6807
],
[
1.5715,
0.6384
],
[
1.6668,
0.1831
],
[
1.6685,
0.1396
],
[
1.838,
0.5427
],
... |
mp-1102002 | FeTe2 | data_[Fe4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.2713]
_cell_length_b [6.2713]
_cell_length_c [6.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeTe2]
_chemical_formula_sum '[Fe4 Te8]'
_cell_volume [246.6483]
_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
[
Fe Fe0 4 0.0000 0.0000 0.0000 1.0
Te Te1 8 0.1319 0.6319 0.8681 1.0
] | [
[
0.3701171875,
0.1400146484375,
-0.0999755859375,
-0.08001708984375,
0.05999755859375,
0.029998779296875,
0.56005859375,
0.09002685546875,
0.040008544921875,
0.1300048828125,
-0.1500244140625,
0.25,
0.07000732421875,
-0.09002685546875,
-0.3701171875,
... | 309 | [
[
1.7353,
0.0105
],
[
2.0038,
0.0299
],
[
2.2403,
1
],
[
2.4541,
0.7084
],
[
2.8338,
0.0568
],
[
3.0057,
0.0065
],
[
3.3229,
0.4133
],
[
3.4707,
0.0181
],
[
3.6124,
0.1643
],
[
3.7487,
0.4012
],
[... |
mp-22592 | CaTi4(CuO4)3 | data_[Ca2Ti8Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4601]
_cell_length_b [7.4601]
_cell_length_c [7.4601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaTi4(CuO4)3]
_chemical_formula_sum '[Ca2 Ti8 Cu6 O24]'
_cell_volume [415.1723]
_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 0.0000 0.0000 0.0000 1.0
Ti Ti1 8 0.2500 0.2500 0.2500 1.0
Cu Cu2 6 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.3027 0.1772 1.0
] | [
[
0.1300048828125,
0,
-0.07000732421875,
-0.25,
0.1700439453125,
-0.199951171875,
0.83984375,
0.040008544921875,
0.029998779296875,
-0.04998779296875,
-0.409912109375,
0.39990234375,
0.340087890625,
-0.0999755859375,
-0.239990234375,
-0.09002685546875,... | 442 | [
[
1.1911,
0.0285
],
[
1.6845,
0.0069
],
[
2.0631,
0.0459
],
[
2.3822,
1
],
[
2.6634,
0.0691
],
[
2.9176,
0.0604
],
[
3.1514,
0.0402
],
[
3.369,
0.292
],
[
3.5733,
0.0166
],
[
3.7666,
0.005
],
[
... |
mp-4482 | NaSbO3 | data_[Na6Sb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3836]
_cell_length_b [5.3836]
_cell_length_c [16.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaSbO3]
_chemical_formula_sum '[Na6 Sb6 O18]'
_cell_volume [408.0296]
_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
[
Na Na0 6 0.0000 0.0000 0.3618 1.0
Sb Sb1 6 0.0000 0.0000 0.1611 1.0
O O2 18 0.0100 0.6207 0.4298 1.0
] | [
[
0.040008544921875,
0.07000732421875,
0.01000213623046875,
-0.25,
0.07000732421875,
-0.07000732421875,
0.1099853515625,
0.280029296875,
-0.1099853515625,
-0.08001708984375,
-0.360107421875,
0.2900390625,
0.340087890625,
-0.1700439453125,
-0.300048828125,
... | 377 | [
[
1.1595,
1
],
[
1.402,
0.466
],
[
1.5536,
0.4927
],
[
2.0509,
0.519
],
[
2.319,
0.1014
],
[
2.3342,
0.6157
],
[
2.356,
0.0884
],
[
2.6063,
0.6109
],
[
2.7229,
0.0257
],
[
2.804,
0.0455
],
[
3... |
mp-867135 | ScZnPd2 | data_[Sc4Zn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3848]
_cell_length_b [6.3848]
_cell_length_c [6.3848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScZnPd2]
_chemical_formula_sum '[Sc4 Zn4 Pd8]'
_cell_volume [260.2865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Pd Pd2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.5498046875,
-0.01000213623046875,
0.05999755859375,
-0.1199951171875,
0.01000213623046875,
-0.07000732421875,
0.97998046875,
-0.0200042724609375,
-0.029998779296875,
0.1300048828125,
-0.25,
0.239990234375,
0.320068359375,
-0.08001708984375,
-0.17004394... | 372 | [
[
1.7045,
0.015
],
[
1.9682,
0.1191
],
[
2.7834,
1
],
[
3.2638,
0.0087
],
[
3.4089,
0.0339
],
[
3.9363,
0.1631
],
[
4.2895,
0.0036
],
[
4.4009,
0.0454
],
[
4.821,
0.321
],
[
5.5668,
0.1017
],
[
... |
mp-1225810 | Cu2SiTe3 | data_[Cu4Si2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2527]
_cell_length_b [12.5882]
_cell_length_c [5.9445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cu2SiTe3]
_chemical_formula_sum '[Cu4 Si2 Te6]'
_cell_volume [318.2384]
_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 4 0.0000 0.1673 0.0039 1.0
Si Si1 2 0.0000 0.5000 0.9895 1.0
Te Te2 4 0.0000 0.3328 0.7494 1.0
Te Te3 2 0.0000 0.0000 0.7540 1.0
] | [
[
0.22998046875,
0.1600341796875,
0.04998779296875,
-0.0999755859375,
-0.05999755859375,
-0.1099853515625,
0.320068359375,
0.0999755859375,
-0.01000213623046875,
0.08001708984375,
-0.22998046875,
0.27001953125,
0.280029296875,
-0.18994140625,
-0.3100585937... | 406 | [
[
0.9983,
0.0197
],
[
1.1689,
0.0298
],
[
1.5595,
0.0137
],
[
1.8166,
1
],
[
1.8329,
0.981
],
[
2.0728,
0.0122
],
[
2.1036,
0.1685
],
[
2.1139,
0.0834
],
[
2.3378,
0.0056
],
[
2.6269,
0.0071
],
[
... |
mp-1103663 | Sr3TaHO6 | data_[Sr6Ta2H2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.4742]
_cell_length_b [8.6482]
_cell_length_c [6.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3TaHO6]
_chemical_formula_sum '[Sr6 Ta2 H2 O12]'
_cell_volume [348.4300]
_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 4 0.4381 0.2212 0.3749 1.0
Sr Sr1 2 0.4938 0.5000 0.0136 1.0
Ta Ta2 2 0.0022 0.5000 0.9828 1.0
H H3 2 0.2877 0.5000 0.4664 1.0
O O4 4 0.0466 0.2768 0.0833 1.0
O O5 2 0.2018 0.5000 0.5227 1.0
O O6 2 0.2808 0.0000 0.0032 1.0
O O7 2 0.3142 0.5000 0.2000 1.0
O O8 2 0.3700 0.0000 0.5949 1.0
] | [
[
0.1700439453125,
0.08001708984375,
0.07000732421875,
-0.18994140625,
0.18994140625,
-0.05999755859375,
0.4599609375,
0.1199951171875,
-0.09002685546875,
0,
-0.1800537109375,
0.18994140625,
0.2099609375,
-0.1099853515625,
-0.2099609375,
-0.09002685546... | 602 | [
[
1.2169,
0.444
],
[
1.2446,
0.1157
],
[
1.3216,
0.4307
],
[
1.4531,
0.1532
],
[
1.4838,
0.0986
],
[
1.9524,
0.5911
],
[
1.9642,
1
],
[
2.021,
0.5427
],
[
2.0768,
0.9557
],
[
2.2149,
0.0141
],
[
... |
mp-1227942 | BaGaGe | data_[Ba1Ga1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4069]
_cell_length_b [4.4069]
_cell_length_c [5.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaGaGe]
_chemical_formula_sum '[Ba1 Ga1 Ge1]'
_cell_volume [85.8508]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.0000 1.0
Ga Ga1 1 0.0000 0.0000 0.5000 1.0
Ge Ge2 1 0.3333 0.6667 0.5000 1.0
] | [
[
0.31005859375,
0.0999755859375,
-0.029998779296875,
-0.2900390625,
0.040008544921875,
-0.0200042724609375,
0.3701171875,
0.08001708984375,
-0.2099609375,
0.04998779296875,
-0.1800537109375,
0.300048828125,
0.1700439453125,
-0.1199951171875,
-0.2299804687... | 371 | [
[
1.2309,
0.0046
],
[
1.6463,
0.0671
],
[
2.0556,
1
],
[
2.4619,
0.1885
],
[
2.8515,
0.3682
],
[
2.9616,
0.0269
],
[
3.2927,
0.0097
],
[
3.5152,
0.2067
],
[
3.7672,
0.3052
],
[
4.0432,
0.1305
],
[... |
mp-1206487 | Yb(CdAs)2 | data_[Yb1Cd2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4417]
_cell_length_b [4.4417]
_cell_length_c [7.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Yb(CdAs)2]
_chemical_formula_sum '[Yb1 Cd2 As2]'
_cell_volume [122.2005]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1.0
Cd Cd1 2 0.3333 0.6667 0.6376 1.0
As As2 2 0.3333 0.6667 0.2327 1.0
] | [
[
0.1300048828125,
0.09002685546875,
-0.029998779296875,
-0.1300048828125,
0.040008544921875,
-0.029998779296875,
0.39990234375,
0,
-0.040008544921875,
-0.01000213623046875,
-0.1800537109375,
0.1700439453125,
0.2099609375,
-0.09002685546875,
-0.16003417968... | 375 | [
[
0.8785,
0.0205
],
[
1.6334,
0.0065
],
[
1.8547,
0.9223
],
[
2.399,
1
],
[
2.6355,
0.1064
],
[
2.8292,
0.7935
],
[
2.9624,
0.007
],
[
3.1006,
0.2443
],
[
3.3829,
0.1685
],
[
3.514,
0.0041
],
[
... |
mp-1224823 | GaGePt6 | data_[Ga2Ge2Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5847]
_cell_length_b [5.5847]
_cell_length_c [7.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [GaGePt6]
_chemical_formula_sum '[Ga2 Ge2 Pt12]'
_cell_volume [247.9533]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1.0
Ge Ge1 2 0.0000 0.0000 0.5000 1.0
Pt Pt2 8 0.2064 0.2064 0.7452 1.0
Pt Pt3 4 0.0000 0.5000 0.0000 1.0
] | [
[
-0.360107421875,
0.040008544921875,
0.1300048828125,
-0.2900390625,
0.09002685546875,
-0.1300048828125,
0.409912109375,
0.1199951171875,
-0.040008544921875,
-0.1600341796875,
-0.429931640625,
0.340087890625,
0.27001953125,
-0.040008544921875,
-0.23999023... | 407 | [
[
1.5806,
0.0404
],
[
1.5911,
0.0463
],
[
2.2428,
0.1069
],
[
2.2502,
0.0091
],
[
2.637,
0.2365
],
[
2.7498,
1
],
[
3.1613,
0.1973
],
[
3.1822,
0.2752
],
[
3.4569,
0.1056
],
[
3.5391,
0.0134
],
[
... |
mp-643814 | Zn2SiH2O5 | data_[Zn8Si4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [8.5161]
_cell_length_b [10.8812]
_cell_length_c [5.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zn2SiH2O5]
_chemical_formula_sum '[Zn8 Si4 H8 O20]'
_cell_volume [479.3196]
_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 8 0.2035 0.3372 0.9966 1.0
Si Si1 4 0.0000 0.3540 0.4917 1.0
H H2 4 0.0893 0.0000 0.8529 1.0
H H3 4 0.1240 0.0000 0.3189 1.0
O O4 8 0.1600 0.2956 0.3635 1.0
O O5 4 0.0000 0.3335 0.8053 1.0
O O6 4 0.1963 0.0000 0.4660 1.0
O O7 2 0.0000 0.0000 0.9730 1.0
O O8 2 0.0000 0.5000 0.4108 1.0
] | [
[
-0.3701171875,
0.1800537109375,
0.219970703125,
-0.31005859375,
0.1099853515625,
0.0999755859375,
0.040008544921875,
0.219970703125,
-0.340087890625,
0,
-0.1600341796875,
0.1600341796875,
0.0999755859375,
-0.0999755859375,
-0.0999755859375,
-0.059997... | 604 | [
[
0.9369,
0.6001
],
[
1.1549,
0.4609
],
[
1.345,
0.3439
],
[
1.4756,
0.3249
],
[
1.8313,
0.0071
],
[
1.8738,
0.1667
],
[
1.8829,
0.6408
],
[
1.9966,
1
],
[
2.1157,
0.4266
],
[
2.2875,
0.0203
],
[
... |
mp-568529 | PrMg2Ni9 | data_[Pr3Mg6Ni27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8964]
_cell_length_b [4.8964]
_cell_length_c [23.6058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrMg2Ni9]
_chemical_formula_sum '[Pr3 Mg6 Ni27]'
_cell_volume [490.1220]
_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
[
Pr Pr0 3 0.0000 0.0000 0.0000 1.0
Mg Mg1 6 0.0000 0.0000 0.1446 1.0
Ni Ni2 18 0.0026 0.5013 0.9148 1.0
Ni Ni3 6 0.0000 0.0000 0.3337 1.0
Ni Ni4 3 -0.0000 -0.0000 0.5000 1.0
] | [
[
0.52978515625,
-0.1300048828125,
-0.01000213623046875,
-0.1400146484375,
0.05999755859375,
-0.04998779296875,
1.009765625,
-0.07000732421875,
-0.029998779296875,
0.1199951171875,
-0.320068359375,
0.320068359375,
0.280029296875,
-0.04998779296875,
-0.1300... | 446 | [
[
0.7985,
0.3779
],
[
1.5055,
0.0641
],
[
1.5745,
0.0453
],
[
1.8246,
0.2333
],
[
1.9917,
0.0906
],
[
2.3806,
0.1103
],
[
2.3955,
0.0706
],
[
2.5664,
0.2171
],
[
2.5942,
0.1673
],
[
2.6878,
0.1537
]... |
mp-10626 | Yb(SiRh)2 | data_[Yb2Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1003]
_cell_length_b [4.1003]
_cell_length_c [9.9349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Yb(SiRh)2]
_chemical_formula_sum '[Yb2 Si4 Rh4]'
_cell_volume [167.0265]
_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 2 0.0000 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3746 1.0
Rh Rh2 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.1600341796875,
0.05999755859375,
-0.04998779296875,
-0.1600341796875,
-0.0200042724609375,
0.0200042724609375,
0.7099609375,
-0.0200042724609375,
0.029998779296875,
0.040008544921875,
-0.31005859375,
0.2099609375,
0.239990234375,
-0.05999755859375,
-0.... | 374 | [
[
1.2649,
0.0208
],
[
1.6578,
0.3307
],
[
2.4389,
0.3318
],
[
2.5092,
1
],
[
2.5298,
0.177
],
[
3.0648,
0.3661
],
[
3.3155,
0.0046
],
[
3.3311,
0.0263
],
[
3.4844,
0.0899
],
[
3.5139,
0.1105
],
[
... |
mp-759676 | V4O7F5 | data_[V8O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.1959]
_cell_length_b [5.2182]
_cell_length_c [8.7779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4O7F5]
_chemical_formula_sum '[V8 O14 F10]'
_cell_volume [402.3082]
_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
[
V V0 4 0.1065 0.0920 0.8702 1.0
V V1 4 0.1518 0.6292 0.3808 1.0
O O2 4 0.0022 0.8382 0.7919 1.0
O O3 4 0.2471 0.5513 0.2448 1.0
O O4 4 0.2477 0.4145 0.5416 1.0
O O5 2 0.0000 0.2100 0.0000 1.0
F F6 4 0.0057 0.3301 0.7074 1.0
F F7 4 0.2485 0.9361 0.0442 1.0
F F8 2 0.0000 0.7070 0.5000 1.0
] | [
[
0.7900390625,
-0.300048828125,
0.04998779296875,
-0.740234375,
-0.469970703125,
-0.1800537109375,
1.2001953125,
-0.22998046875,
0.759765625,
-0.449951171875,
-0.260009765625,
0.68994140625,
-0.040008544921875,
0.1600341796875,
-0.56005859375,
0.15002... | 575 | [
[
1.4006,
0.0143
],
[
1.4048,
0.0054
],
[
1.6855,
1
],
[
1.7387,
0.4682
],
[
1.8011,
0.0099
],
[
2.2008,
0.0133
],
[
2.3589,
0.0539
],
[
2.38,
0.1134
],
[
2.4082,
0.0397
],
[
2.4608,
0.0192
],
[
... |
mp-754736 | BaSr3I8 | data_[Ba2Sr6I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.1436]
_cell_length_b [8.1436]
_cell_length_c [16.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaSr3I8]
_chemical_formula_sum '[Ba2 Sr6 I16]'
_cell_volume [1082.6391]
_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 2 0.0000 0.0000 0.0000 1.0
Sr Sr1 4 0.0000 0.5000 0.2500 1.0
Sr Sr2 2 0.0000 0.0000 0.5000 1.0
I I3 16 0.2457 0.2457 0.3729 1.0
] | [
[
0.35009765625,
0.04998779296875,
0.01000213623046875,
-0.22998046875,
0.1500244140625,
0.029998779296875,
0.22998046875,
0.1500244140625,
-0.219970703125,
0.01000213623046875,
-0.1300048828125,
0.219970703125,
0.199951171875,
-0.0999755859375,
-0.1800537... | 411 | [
[
1.3353,
0.2764
],
[
1.3887,
0.0063
],
[
1.5395,
0.116
],
[
1.5431,
0.2307
],
[
1.7244,
0.0046
],
[
1.7676,
0.0068
],
[
2.1797,
1
],
[
2.1823,
0.4984
],
[
2.3464,
0.0042
],
[
2.5541,
0.0519
],
[
... |
mp-862287 | BeAlRh2 | data_[Be4Al4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8165]
_cell_length_b [5.8165]
_cell_length_c [5.8165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeAlRh2]
_chemical_formula_sum '[Be4 Al4 Rh8]'
_cell_volume [196.7833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1.0
Al Al1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.18994140625,
-0.1600341796875,
0.09002685546875,
-0.330078125,
-0.1099853515625,
-0.1600341796875,
1,
0.08001708984375,
0.18994140625,
-0.1099853515625,
-0.409912109375,
0.239990234375,
0.25,
-0.029998779296875,
-0.199951171875,
-0.040008544921875,... | 372 | [
[
1.871,
0.0108
],
[
2.1605,
0.4034
],
[
3.0554,
0.5561
],
[
3.5827,
0.005
],
[
3.742,
0.1041
],
[
4.3209,
0.0892
],
[
4.8309,
0.1296
],
[
5.292,
0.1816
],
[
6.1107,
0.0643
],
[
6.4814,
0.083
],
[... |
mp-1185135 | KBr3 | data_[K2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.4509]
_cell_length_b [6.4509]
_cell_length_c [7.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KBr3]
_chemical_formula_sum '[K2 Br6]'
_cell_volume [278.0600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7500 1.0
Br Br1 6 0.1674 0.3348 0.2500 1.0
] | [
[
0.260009765625,
0.31005859375,
0,
-0.389892578125,
0.1300048828125,
-0.01000213623046875,
0.219970703125,
0.219970703125,
-0.320068359375,
-0.1700439453125,
-0.409912109375,
0.489990234375,
0.66015625,
-0.429931640625,
-0.52978515625,
-0.280029296875... | 310 | [
[
1.1247,
0.0188
],
[
1.3886,
0.0836
],
[
1.6287,
0.6281
],
[
1.948,
0.0235
],
[
1.9793,
0.0099
],
[
2.2494,
0.1988
],
[
2.3922,
1
],
[
2.5392,
0.0237
],
[
2.6895,
0.0158
],
[
2.7771,
0.2139
],
[
... |
mp-676315 | Y2GeI2 | data_[Y6Ge3I6]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2632]
_cell_length_b [4.2632]
_cell_length_c [32.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2GeI2]
_chemical_formula_sum '[Y6 Ge3 I6]'
_cell_volume [507.0065]
_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
[
Y Y0 6 0.0000 0.0000 0.3820 1.0
Ge Ge1 3 0.0000 0.0000 0.0000 1.0
I I2 6 0.0000 0.0000 0.2221 1.0
] | [
[
0.5498046875,
-0.08001708984375,
-0.09002685546875,
-0.08001708984375,
0.07000732421875,
-0.1800537109375,
0.89990234375,
0.040008544921875,
0.1099853515625,
0.1400146484375,
-0.18994140625,
0.2900390625,
0.2099609375,
-0.040008544921875,
-0.180053710937... | 375 | [
[
0.5852,
0.1146
],
[
1.1704,
0.062
],
[
1.746,
0.1575
],
[
1.7556,
0.0616
],
[
1.8722,
0.0481
],
[
1.9615,
1
],
[
2.1819,
0.2518
],
[
2.309,
0.2995
],
[
2.3407,
0.0507
],
[
2.5886,
0.1024
],
[
... |
mp-550220 | CoGeO3 | data_[Co8Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8160]
_cell_length_b [9.0963]
_cell_length_c [5.1923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CoGeO3]
_chemical_formula_sum '[Co8 Ge8 O24]'
_cell_volume [454.1449]
_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
[
Co Co0 2 0.0000 0.1002 0.0000 1.0
Co Co1 2 0.0000 0.2634 0.5000 1.0
Co Co2 2 0.0000 0.7336 0.0000 1.0
Co Co3 2 0.0000 0.9080 0.5000 1.0
Ge Ge4 4 0.1993 0.5948 0.5336 1.0
Ge Ge5 4 0.2015 0.4068 0.0342 1.0
O O6 4 0.1140 0.9119 0.8838 1.0
O O7 4 0.1160 0.0905 0.3864 1.0
O O8 4 0.1166 0.7468 0.3621 1.0
O O9 4 0.1190 0.2546 0.8632 1.0
O O10 4 0.1386 0.4313 0.3417 1.0
O O11 4 0.1402 0.5697 0.8413 1.0
] | [
[
0.4599609375,
0.199951171875,
0.22998046875,
0.1600341796875,
0.280029296875,
-0.0200042724609375,
0.81982421875,
0.07000732421875,
-0.330078125,
0.320068359375,
-0.1800537109375,
0.08001708984375,
0.3701171875,
-0.1400146484375,
-0.1199951171875,
-0... | 672 | [
[
0.9509,
0.0212
],
[
1.3815,
0.0233
],
[
1.451,
0.0245
],
[
1.6598,
0.0201
],
[
1.8533,
0.3019
],
[
1.9017,
0.403
],
[
2.0785,
0.954
],
[
2.1197,
0.9043
],
[
2.2072,
0.3732
],
[
2.4067,
0.9476
],
... |
mp-571044 | CeSi2Ir3 | data_[Ce1Si2Ir3]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5817]
_cell_length_b [5.5817]
_cell_length_c [3.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeSi2Ir3]
_chemical_formula_sum '[Ce1 Si2 Ir3]'
_cell_volume [100.4965]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1.0
Si Si1 2 0.3333 0.6667 0.0000 1.0
Ir Ir2 3 0.0000 0.5000 0.5000 1.0
] | [
[
0.9599609375,
-0.27001953125,
-0.1800537109375,
-0.040008544921875,
0.04998779296875,
-0.1099853515625,
1.5595703125,
-0.08001708984375,
0.2099609375,
0.0999755859375,
-0.409912109375,
0.300048828125,
0.320068359375,
-0.029998779296875,
-0.219970703125,
... | 374 | [
[
1.2998,
0.0733
],
[
1.6869,
0.2796
],
[
2.1296,
0.6231
],
[
2.5996,
0.9277
],
[
2.8132,
0.4764
],
[
3.099,
0.506
],
[
3.3739,
0.1809
],
[
3.439,
0.0109
],
[
3.6156,
0.0093
],
[
3.8304,
0.2248
],
... |
mp-766870 | Mn5O9F | data_[Mn5O9F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0753]
_cell_length_b [5.1151]
_cell_length_c [7.8445]
_cell_angle_alpha [71.9168]
_cell_angle_beta [71.5153]
_cell_angle_gamma [80.1500]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5O9F]
_chemical_formula_sum '[Mn5 O9 F1]'
_cell_volume [183.0037]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0007 0.2027 0.5905 1.0
Mn Mn1 1 0.0020 0.6155 0.7979 1.0
Mn Mn2 1 0.9843 0.9966 0.0099 1.0
Mn Mn3 1 0.9942 0.3984 0.2007 1.0
Mn Mn4 1 0.9968 0.7930 0.4013 1.0
O O5 1 0.1878 0.0432 0.1691 1.0
O O6 1 0.1903 0.6482 0.9681 1.0
O O7 1 0.1979 0.4462 0.3608 1.0
O O8 1 0.1988 0.8576 0.5610 1.0
O O9 1 0.7848 0.7185 0.2639 1.0
O O10 1 0.7996 0.1446 0.4417 1.0
O O11 1 0.8081 0.3588 0.0283 1.0
O O12 1 0.8092 0.5459 0.6394 1.0
O O13 1 0.8097 0.9572 0.8290 1.0
F F14 1 0.2330 0.2771 0.7349 1.0
] | [
[
-0.0999755859375,
0.239990234375,
0.52001953125,
-0.43994140625,
-0.239990234375,
0.04998779296875,
0.1700439453125,
0.01000213623046875,
0.239990234375,
-0.300048828125,
-0.09002685546875,
0.429931640625,
0.1600341796875,
0.199951171875,
-0.340087890625... | 772 | [
[
1.3096,
1
],
[
2.4523,
0.1185
],
[
2.4991,
0.1068
],
[
2.4991,
0.1074
],
[
2.5896,
0.0202
],
[
2.5979,
0.0192
],
[
2.601,
0.0192
],
[
2.6192,
0.0297
],
[
2.9583,
0.165
],
[
3.0259,
0.1579
],
[
... |
mp-552963 | Pr2Ti2S2O5 | data_[Pr4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8889]
_cell_length_b [3.8889]
_cell_length_c [23.4147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pr2Ti2S2O5]
_chemical_formula_sum '[Pr4 Ti4 S4 O10]'
_cell_volume [354.1066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.3343 1.0
Ti Ti1 4 0.0000 0.0000 0.0774 1.0
S S2 4 0.0000 0.0000 0.2033 1.0
O O3 8 0.0000 0.5000 0.0960 1.0
O O4 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.509765625,
-0.1300048828125,
-0.1199951171875,
-0.1099853515625,
0.05999755859375,
-0.08001708984375,
0.97021484375,
-0.1099853515625,
0.040008544921875,
0.1500244140625,
-0.25,
0.300048828125,
0.2099609375,
-0.040008544921875,
-0.1300048828125,
-0... | 474 | [
[
0.5367,
0.5337
],
[
1.0734,
0.4807
],
[
1.6101,
0.1189
],
[
1.6378,
0.0061
],
[
1.8051,
1
],
[
2.1002,
0.1507
],
[
2.1467,
0.1175
],
[
2.2849,
0.6257
],
[
2.3471,
0.1625
],
[
2.4777,
0.5219
],
[... |
mp-1025252 | Cs2MnCl4 | data_[Cs4Mn2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.8775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2252]
_cell_length_b [5.2252]
_cell_length_c [17.0796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2MnCl4]
_chemical_formula_sum '[Cs4 Mn2 Cl8]'
_cell_volume [466.3118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3565 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.0000 0.0000 0.1472 1.0
Cl Cl3 4 0.0000 0.5000 0.0000 1.0
] | [
[
0.05999755859375,
0.320068359375,
0.18994140625,
-0.330078125,
0.01000213623046875,
0.029998779296875,
-0.27001953125,
0.1800537109375,
-0.260009765625,
-0.1700439453125,
-0.1300048828125,
0.219970703125,
0.35009765625,
-0.260009765625,
-0.2900390625,
... | 407 | [
[
0.7358,
0.1007
],
[
1.2575,
0.1192
],
[
1.4715,
0.1736
],
[
1.6322,
1
],
[
1.7006,
0.9225
],
[
1.8529,
0.1425
],
[
2.1976,
0.0989
],
[
2.2073,
0.2841
],
[
2.2488,
0.8416
],
[
2.405,
0.7684
],
[
... |
mp-570668 | LaSe2 | data_[La4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6381]
_cell_length_b [4.2801]
_cell_length_c [8.5628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaSe2]
_chemical_formula_sum '[La4 Se8]'
_cell_volume [316.5774]
_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 0.2765 0.7202 0.6278 1.0
Se Se1 4 0.0024 0.1777 0.6172 1.0
Se Se2 4 0.3655 0.2414 0.8749 1.0
] | [
[
0.7998046875,
-0.239990234375,
-0.1500244140625,
-0.07000732421875,
0.18994140625,
-0.31005859375,
1.1796875,
-0.08001708984375,
0.1300048828125,
0,
-0.239990234375,
0.409912109375,
0.31005859375,
0.01000213623046875,
-0.219970703125,
-0.130004882812... | 341 | [
[
0.7274,
0.0051
],
[
1.4548,
0.1647
],
[
1.6355,
0.26
],
[
1.6383,
0.3693
],
[
1.6403,
0.1629
],
[
1.7941,
0.0143
],
[
1.7963,
0.1244
],
[
2.0626,
0.0495
],
[
2.0667,
0.0446
],
[
2.0702,
0.0124
],
... |
mp-973935 | OsN2 | data_[Os1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [2.8242]
_cell_length_b [2.8242]
_cell_length_c [4.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [OsN2]
_chemical_formula_sum '[Os1 N2]'
_cell_volume [34.2908]
_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
[
Os Os0 1 0.0000 0.0000 0.0000 1.0
N N1 2 0.0000 0.0000 0.3836 1.0
] | [
[
0.91015625,
-0.409912109375,
-0.22998046875,
-0.2099609375,
-0.280029296875,
0.1600341796875,
2.0390625,
-0.18994140625,
0.340087890625,
0.18994140625,
-0.56982421875,
0.300048828125,
0.2099609375,
0,
-0.260009765625,
-0.22998046875,
0.1800537109... | 309 | [
[
1.2657,
1
],
[
2.5313,
0.2379
],
[
2.5689,
0.8682
],
[
2.8638,
0.7877
],
[
3.6065,
0.4968
],
[
3.797,
0.078
],
[
4.4496,
0.1484
],
[
4.5844,
0.2477
],
[
4.6261,
0.1828
],
[
5.0627,
0.0219
],
[
... |
mp-1217143 | Ti3AgS6 | data_[Ti9Ag3S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.9423]
_cell_length_b [5.9423]
_cell_length_c [19.3781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti3AgS6]
_chemical_formula_sum '[Ti9 Ag3 S18]'
_cell_volume [592.5927]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.0000 0.1673 1.0
Ti Ti1 3 -0.0000 0.0000 0.5000 1.0
Ag Ag2 3 0.0000 0.0000 0.0000 1.0
S S3 18 0.0001 0.6624 0.0924 1.0
] | [
[
0.740234375,
-0.2099609375,
0.0200042724609375,
-0.22998046875,
-0.0200042724609375,
0.01000213623046875,
1.16015625,
0.04998779296875,
0.1300048828125,
0.1099853515625,
-0.1600341796875,
0.22998046875,
0.2099609375,
0.040008544921875,
-0.18994140625,
... | 412 | [
[
0.9727,
0.1264
],
[
1.2633,
0.4278
],
[
1.3825,
0.3549
],
[
1.7812,
0.21
],
[
1.9454,
0.0167
],
[
2.0295,
0.153
],
[
2.1147,
0.2398
],
[
2.3277,
0.4449
],
[
2.4633,
0.0902
],
[
2.5265,
0.0792
],
... |
mp-1206941 | Rb(CoP)2 | data_[Rb2Co4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7012]
_cell_length_b [3.7012]
_cell_length_c [13.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb(CoP)2]
_chemical_formula_sum '[Rb2 Co4 P4]'
_cell_volume [190.9268]
_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 2 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0000 0.5000 0.2500 1.0
P P2 4 0.0000 0.0000 0.3354 1.0
] | [
[
-0.040008544921875,
0.25,
0.05999755859375,
-0.340087890625,
0.0200042724609375,
-0.040008544921875,
-0.1400146484375,
0.1700439453125,
-0.199951171875,
-0.0200042724609375,
-0.2099609375,
0.260009765625,
0.35009765625,
-0.22998046875,
-0.239990234375,
... | 375 | [
[
0.9016,
0.5013
],
[
1.7564,
0.2284
],
[
1.8033,
0.5787
],
[
2.1705,
1
],
[
2.4008,
0.0092
],
[
2.5645,
0.9328
],
[
2.7049,
0.003
],
[
2.8218,
0.0756
],
[
3.0026,
0.0856
],
[
3.3952,
0.4281
],
[
... |
mp-567807 | TmZrSb | data_[Tm4Zr4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2590]
_cell_length_b [4.2590]
_cell_length_c [16.4333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TmZrSb]
_chemical_formula_sum '[Tm4 Zr4 Sb4]'
_cell_volume [298.0899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.3243 1.0
Zr Zr1 4 0.0000 0.5000 0.0000 1.0
Sb Sb2 4 0.0000 0.0000 0.1353 1.0
] | [
[
0.1600341796875,
0.04998779296875,
-0.04998779296875,
-0.1099853515625,
-0.040008544921875,
-0.040008544921875,
0.509765625,
0,
0.040008544921875,
0.1300048828125,
-0.219970703125,
0.280029296875,
0.1600341796875,
-0.08001708984375,
-0.199951171875,
... | 372 | [
[
0.7647,
0.0244
],
[
1.5294,
0.0742
],
[
1.8687,
0.1444
],
[
2.0863,
0.4998
],
[
2.2221,
0.9698
],
[
2.2941,
0.4508
],
[
2.4148,
0.5418
],
[
2.5868,
0.9787
],
[
2.9505,
0.7223
],
[
3.048,
0.0049
],... |
mp-862259 | Sc3Al | data_[Sc6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3148]
_cell_length_b [6.3148]
_cell_length_c [5.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc3Al]
_chemical_formula_sum '[Sc6 Al2]'
_cell_volume [174.3187]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 6 0.1714 0.3428 0.2500 1.0
Al Al1 2 0.3333 0.6667 0.7500 1.0
] | [
[
0.52001953125,
0,
-0.029998779296875,
-0.1700439453125,
-0.1500244140625,
0.029998779296875,
1.08984375,
0.01000213623046875,
0.1800537109375,
0.1800537109375,
-0.409912109375,
0.2900390625,
0.4599609375,
-0.1600341796875,
-0.260009765625,
-0.2099609... | 310 | [
[
1.1489,
0.0039
],
[
1.6939,
0.0572
],
[
1.99,
0.0173
],
[
2.2978,
0.2457
],
[
2.4895,
0.2594
],
[
2.6133,
1
],
[
3.0398,
0.0099
],
[
3.1871,
0.0076
],
[
3.2847,
0.0042
],
[
3.3879,
0.1427
],
[
... |
mvc-15303 | ReSbO6 | data_[Re2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2164]
_cell_length_b [7.3823]
_cell_length_c [5.3635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ReSbO6]
_chemical_formula_sum '[Re2 Sb2 O12]'
_cell_volume [206.5461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.5000 0.0000 0.0000 1.0
Sb Sb1 2 0.0000 0.0000 0.5000 1.0
O O2 4 0.2073 0.0496 0.8091 1.0
O O3 4 0.3107 0.0498 0.2876 1.0
O O4 2 0.1200 0.7500 0.5230 1.0
O O5 2 0.4147 0.7500 0.0163 1.0
] | [
[
0.68017578125,
-0.4599609375,
0.05999755859375,
-0.3701171875,
0.18994140625,
-0.029998779296875,
1.5400390625,
0.09002685546875,
0.07000732421875,
-0.0200042724609375,
-0.199951171875,
0.27001953125,
0,
0.1300048828125,
0.0200042724609375,
-0.119995... | 472 | [
[
1.1715,
0.0923
],
[
1.2045,
0.091
],
[
1.68,
1
],
[
1.6805,
0.9907
],
[
1.7022,
0.9673
],
[
2.0664,
0.047
],
[
2.0853,
0.042
],
[
2.3429,
0.3129
],
[
2.3916,
0.5499
],
[
2.392,
0.5564
],
[
2... |
mp-757085 | Li2CrCoO4 | data_[Li8Cr4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8990]
_cell_length_b [5.9130]
_cell_length_c [8.3817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2CrCoO4]
_chemical_formula_sum '[Li8 Cr4 Co4 O16]'
_cell_volume [292.3581]
_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
Li Li1 4 0.2500 0.2500 0.7500 1.0
Cr Cr2 4 0.2500 0.2500 0.2500 1.0
Co Co3 4 0.0000 0.0000 0.5000 1.0
O O4 8 0.0000 0.0151 0.2572 1.0
O O5 8 0.2405 0.2500 0.4909 1.0
] | [
[
0.1300048828125,
-0.0200042724609375,
0.04998779296875,
-0.300048828125,
0.1099853515625,
-0.25,
0.489990234375,
0.18994140625,
-0.1700439453125,
-0.1300048828125,
-0.429931640625,
0.340087890625,
0.27001953125,
-0.1400146484375,
-0.18994140625,
-0.0... | 503 | [
[
1.3004,
0.8221
],
[
1.3025,
1
],
[
1.4993,
0.0054
],
[
2.4873,
0.1073
],
[
2.4884,
0.1495
],
[
2.4926,
0.3206
],
[
2.4958,
0.2249
],
[
2.6008,
0.1663
],
[
2.605,
0.1637
],
[
2.9985,
0.4985
],
[
... |
mp-1070264 | La2Ni2I | data_[La2Ni2I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1626]
_cell_length_b [4.1626]
_cell_length_c [8.9179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [La2Ni2I]
_chemical_formula_sum '[La2 Ni2 I1]'
_cell_volume [133.8193]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.2105 1.0
Ni Ni1 1 0.3333 0.6667 0.0000 1.0
Ni Ni2 1 0.6667 0.3333 0.0000 1.0
I I3 1 0.6667 0.3333 0.5000 1.0
] | [
[
0.5400390625,
-0.1800537109375,
-0.1099853515625,
-0.01000213623046875,
0.01000213623046875,
-0.2099609375,
0.85009765625,
-0.08001708984375,
0.1199951171875,
0.1600341796875,
-0.219970703125,
0.300048828125,
0.1800537109375,
0.0200042724609375,
-0.11999... | 407 | [
[
0.7046,
0.0939
],
[
1.743,
0.2142
],
[
1.88,
0.1721
],
[
2.1137,
0.0424
],
[
2.2413,
1
],
[
2.7396,
0.1809
],
[
2.8182,
0.0963
],
[
3.0189,
0.4009
],
[
3.1,
0.0137
],
[
3.3137,
0.0262
],
[
3... |
mp-1025227 | Rb2MgCl4 | data_[Rb4Mg2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0588]
_cell_length_b [5.0588]
_cell_length_c [16.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2MgCl4]
_chemical_formula_sum '[Rb4 Mg2 Cl8]'
_cell_volume [419.3181]
_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 0.3563 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.0000 0.0000 0.1540 1.0
Cl Cl3 4 0.0000 0.5000 0.0000 1.0
] | [
[
0.040008544921875,
0.320068359375,
0.1199951171875,
-0.320068359375,
0,
-0.0200042724609375,
-0.25,
0.199951171875,
-0.1800537109375,
-0.1199951171875,
-0.1800537109375,
0.2099609375,
0.409912109375,
-0.25,
-0.31005859375,
-0.280029296875,
0.0100... | 407 | [
[
0.7669,
0.0823
],
[
1.2999,
0.092
],
[
1.5339,
0.137
],
[
1.693,
0.44
],
[
1.7565,
0.6569
],
[
1.9166,
0.3483
],
[
2.2845,
0.0781
],
[
2.3008,
0.3018
],
[
2.332,
1
],
[
2.4841,
0.7522
],
[
2... |
mp-18198 | ScSnPt | data_[Sc6Sn6Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.4533]
_cell_length_b [7.4533]
_cell_length_c [7.4304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [ScSnPt]
_chemical_formula_sum '[Sc6 Sn6 Pt6]'
_cell_volume [357.4656]
_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
[
Sc Sc0 6 0.0180 0.4046 0.7500 1.0
Sn Sn1 6 0.0000 0.7274 0.0000 1.0
Pt Pt2 4 0.3333 0.6667 0.4634 1.0
Pt Pt3 2 0.0000 0.0000 0.2500 1.0
] | [
[
0.56005859375,
0.029998779296875,
-0.01000213623046875,
-0.1500244140625,
-0.01000213623046875,
-0.08001708984375,
0.93017578125,
0.01000213623046875,
0.05999755859375,
0.1300048828125,
-0.239990234375,
0.260009765625,
0.330078125,
-0.0999755859375,
-0.2... | 405 | [
[
0.9734,
0.0298
],
[
1.2894,
0.0402
],
[
1.686,
0.3954
],
[
1.6912,
0.1149
],
[
1.9469,
0.0033
],
[
1.9513,
0.2101
],
[
2.1226,
0.0189
],
[
2.3881,
0.2842
],
[
2.5754,
0.1177
],
[
2.5788,
0.4721
],... |
mp-1095424 | Pr4Mn2As5 | data_[Pr4Mn2As5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.8775
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2157]
_cell_length_b [4.2157]
_cell_length_c [17.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr4Mn2As5]
_chemical_formula_sum '[Pr4 Mn2 As5]'
_cell_volume [270.6046]
_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 2 0.0000 0.0000 0.3021 1.0
Pr Pr1 2 0.3333 0.6667 0.1008 1.0
Mn Mn2 2 0.3333 0.6667 0.5478 1.0
As As3 2 0.3333 0.6667 0.4100 1.0
As As4 2 0.3333 0.6667 0.7972 1.0
As As5 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.509765625,
-0.08001708984375,
-0.040008544921875,
-0.05999755859375,
0.0200042724609375,
-0.07000732421875,
0.89013671875,
-0.0999755859375,
-0.040008544921875,
0.1700439453125,
-0.219970703125,
0.22998046875,
0.1700439453125,
-0.0200042724609375,
-0.0... | 475 | [
[
0.3574,
0.0051
],
[
0.7147,
0.004
],
[
1.0721,
0.0053
],
[
1.4295,
0.0076
],
[
1.7577,
0.0187
],
[
1.7868,
0.0254
],
[
1.8635,
0.1871
],
[
2.0276,
1
],
[
2.1442,
0.0142
],
[
2.2372,
0.3081
],
[
... |
mp-1102869 | ZrSiIr | data_[Zr4Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5913]
_cell_length_b [3.9895]
_cell_length_c [7.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSiIr]
_chemical_formula_sum '[Zr4 Si4 Ir4]'
_cell_volume [195.9340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0186 0.2500 0.6821 1.0
Si Si1 4 0.2214 0.7500 0.8816 1.0
Ir Ir2 4 0.1520 0.2500 0.0650 1.0
] | [
[
0.93994140625,
-0.27001953125,
-0.1600341796875,
-0.1300048828125,
-0.1099853515625,
-0.09002685546875,
1.58984375,
-0.029998779296875,
0.389892578125,
0.18994140625,
-0.39990234375,
0.419921875,
0.239990234375,
0.0200042724609375,
-0.300048828125,
-... | 370 | [
[
1.2727,
0.475
],
[
1.6865,
0.1391
],
[
1.7865,
0.0041
],
[
1.9373,
0.3454
],
[
2.0249,
0.9807
],
[
2.0847,
0.0658
],
[
2.4729,
0.7742
],
[
2.4967,
1
],
[
2.5454,
0.2177
],
[
2.6127,
0.5796
],
[
... |
mp-1206898 | Y2InGe2 | data_[Y4In2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4341]
_cell_length_b [7.4341]
_cell_length_c [4.1641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Y2InGe2]
_chemical_formula_sum '[Y4 In2 Ge4]'
_cell_volume [230.1320]
_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 0.1791 0.6791 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.1211 0.3789 0.0000 1.0
] | [
[
0.5498046875,
-0.05999755859375,
-0.1199951171875,
-0.1400146484375,
-0.0200042724609375,
-0.18994140625,
1.0302734375,
0.07000732421875,
0.199951171875,
0.1400146484375,
-0.239990234375,
0.35009765625,
0.239990234375,
-0.040008544921875,
-0.239990234375... | 373 | [
[
1.5089,
0.0564
],
[
1.8899,
0.0106
],
[
1.925,
0.0891
],
[
2.2659,
0.6386
],
[
2.3905,
0.1729
],
[
2.4184,
1
],
[
2.6727,
0.4902
],
[
2.8269,
0.0125
],
[
3.0178,
0.2452
],
[
3.0473,
0.1022
],
[
... |
mp-1113580 | Rb2TmAgCl6 | data_[Rb8Tm4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6961]
_cell_length_b [10.6961]
_cell_length_c [10.6961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TmAgCl6]
_chemical_formula_sum '[Rb8 Tm4 Ag4 Cl24]'
_cell_volume [1223.7005]
_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
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2429 1.0
] | [
[
0.1300048828125,
0.3701171875,
0.1099853515625,
-0.35009765625,
0.05999755859375,
0.05999755859375,
-0.1800537109375,
0.22998046875,
-0.280029296875,
-0.1400146484375,
-0.1800537109375,
0.260009765625,
0.47998046875,
-0.300048828125,
-0.360107421875,
... | 443 | [
[
1.0175,
0.0597
],
[
1.1749,
0.2683
],
[
1.6615,
1
],
[
1.9483,
0.0238
],
[
2.0349,
0.0361
],
[
2.3497,
0.6272
],
[
2.5605,
0.0069
],
[
2.6271,
0.1286
],
[
2.8778,
0.4611
],
[
3.0524,
0.0169
],
[... |
mp-21437 | Fe2TeO6 | data_[Fe4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6713]
_cell_length_b [4.6713]
_cell_length_c [9.2170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Fe2TeO6]
_chemical_formula_sum '[Fe4 Te2 O12]'
_cell_volume [201.1256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.3349 1.0
Te Te1 2 0.0000 0.0000 0.0000 1.0
O O2 8 0.1919 0.8081 0.1613 1.0
O O3 4 0.2023 0.7977 0.5000 1.0
] | [
[
0.3701171875,
0.22998046875,
0.409912109375,
-0.1099853515625,
0.029998779296875,
0.0200042724609375,
0.7099609375,
0.01000213623046875,
0.09002685546875,
0.04998779296875,
-0.05999755859375,
0.22998046875,
0.330078125,
-0.0999755859375,
-0.1700439453125... | 408 | [
[
1.3634,
0.0853
],
[
1.5079,
0.2356
],
[
1.9022,
1
],
[
2.3403,
0.0751
],
[
2.4478,
0.6725
],
[
2.6901,
0.1632
],
[
2.7268,
0.0081
],
[
2.793,
0.076
],
[
3.0076,
0.0261
],
[
3.0159,
0.0324
],
[
... |
mp-1030682 | Te3MoWSe | data_[Te6Mo2W2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5003]
_cell_length_b [3.5003]
_cell_length_c [39.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te3MoWSe]
_chemical_formula_sum '[Te6 Mo2 W2 Se2]'
_cell_volume [420.2756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2356 1.0
Te Te1 1 0.0000 0.0000 0.3280 1.0
Te Te2 1 0.0000 0.0000 0.6110 1.0
Te Te3 1 0.0000 0.0000 0.7040 1.0
Te Te4 1 0.3333 0.6667 0.4232 1.0
Te Te5 1 0.3333 0.6667 0.5162 1.0
Mo Mo6 1 0.0000 0.0000 0.0939 1.0
Mo Mo7 1 0.3333 0.6667 0.2818 1.0
W W8 1 0.0000 0.0000 0.4697 1.0
W W9 1 0.3333 0.6667 0.6576 1.0
Se Se10 1 0.3333 0.6667 0.0531 1.0
Se Se11 1 0.3333 0.6667 0.1348 1.0
] | [
[
0,
0.04998779296875,
-0.0200042724609375,
-0.239990234375,
0.040008544921875,
0.08001708984375,
0.5400390625,
0,
-0.2099609375,
-0.08001708984375,
-0.31005859375,
0.27001953125,
0.1600341796875,
-0.07000732421875,
-0.1800537109375,
-0.1300048828125,
... | 703 | [
[
0.1586,
1
],
[
0.3173,
0.0866
],
[
0.4759,
0.0147
],
[
0.6345,
0.003
],
[
0.7932,
0.0516
],
[
0.9518,
0.0063
],
[
2.0727,
0.0223
],
[
2.0788,
0.0061
],
[
2.0969,
0.0034
],
[
2.2193,
0.007
],
[
... |
mp-1217696 | Tb2AlFe3 | data_[Tb6Al3Fe9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2314]
_cell_length_b [5.2314]
_cell_length_c [12.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2AlFe3]
_chemical_formula_sum '[Tb6 Al3 Fe9]'
_cell_volume [301.6649]
_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
[
Tb Tb0 6 0.0000 0.0000 0.3773 1.0
Al Al1 3 0.0000 0.0000 0.0000 1.0
Fe Fe2 9 0.0000 0.5000 0.5000 1.0
] | [
[
0.4599609375,
-0.09002685546875,
-0.1199951171875,
-0.18994140625,
-0.01000213623046875,
0.1099853515625,
0.9599609375,
0.09002685546875,
0.1400146484375,
0.1400146484375,
-0.43994140625,
0.35009765625,
0.3701171875,
-0.08001708984375,
-0.2900390625,
... | 375 | [
[
1.4721,
0.5507
],
[
1.481,
0.0337
],
[
1.7024,
0.0114
],
[
2.4021,
0.673
],
[
2.413,
1
],
[
2.8173,
0.7528
],
[
2.8219,
0.9493
],
[
2.8312,
0.5523
],
[
2.9442,
0.2088
],
[
2.962,
0.0469
],
[
... |
mp-1238847 | Na(CrS2)2 | data_[Na2Cr4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3824]
_cell_length_b [3.3796]
_cell_length_c [5.6320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na(CrS2)2]
_chemical_formula_sum '[Na2 Cr4 S8]'
_cell_volume [260.2229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.5000 1.0
Cr Cr1 4 0.2469 0.0000 0.2035 1.0
S S2 4 0.1408 0.5000 0.0006 1.0
S S3 4 0.1631 0.0000 0.5158 1.0
] | [
[
0.0200042724609375,
0.1500244140625,
0.04998779296875,
-0.27001953125,
0.1300048828125,
-0.05999755859375,
0,
0.2900390625,
-0.22998046875,
-0.08001708984375,
-0.340087890625,
0.330078125,
0.3701171875,
-0.18994140625,
-0.31005859375,
-0.080017089843... | 409 | [
[
0.9192,
1
],
[
1.2459,
0.0438
],
[
1.7006,
0.0172
],
[
1.8383,
0.01
],
[
1.8485,
0.0042
],
[
1.9151,
0.0177
],
[
2.1703,
0.0293
],
[
2.2393,
0.0469
],
[
2.3146,
0.0171
],
[
2.3195,
0.2541
],
[
... |
mp-1221909 | Mn2Cr3GaS8 | data_[Mn6Cr9Ga3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1924]
_cell_length_b [7.1924]
_cell_length_c [17.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn2Cr3GaS8]
_chemical_formula_sum '[Mn6 Cr9 Ga3 S24]'
_cell_volume [790.2743]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.0000 0.3749 1.0
Cr Cr1 9 0.0000 0.5000 0.5000 1.0
Ga Ga2 3 0.0000 0.0000 0.0000 1.0
S S3 18 0.0259 0.5130 0.7552 1.0
S S4 6 0.0000 0.0000 0.2392 1.0
] | [
[
-0.1300048828125,
0.469970703125,
0.409912109375,
0.1099853515625,
0.1199951171875,
0.1300048828125,
-0.04998779296875,
0.18994140625,
-0.489990234375,
0.1800537109375,
-0.01000213623046875,
0.0999755859375,
0.300048828125,
-0.0999755859375,
-0.049987792... | 475 | [
[
1.0686,
0.0451
],
[
1.0698,
0.309
],
[
1.2349,
0.0118
],
[
1.7457,
0.1829
],
[
1.7472,
0.332
],
[
2.0468,
0.4625
],
[
2.048,
0.9507
],
[
2.0487,
0.2988
],
[
2.1395,
0.0074
],
[
2.4698,
1
],
[
... |
mp-567580 | PaC | data_[Pa4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0743]
_cell_length_b [5.0743]
_cell_length_c [5.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PaC]
_chemical_formula_sum '[Pa4 C4]'
_cell_volume [130.6585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.0000 0.0000 0.0000 1.0
C C1 4 0.0000 0.0000 0.5000 1.0
] | [
[
1.1796875,
-0.489990234375,
-0.1300048828125,
-0.1400146484375,
-0.1600341796875,
-0.1300048828125,
2.0390625,
-0.040008544921875,
0.56982421875,
0.22998046875,
-0.5498046875,
0.419921875,
0.320068359375,
0.1500244140625,
-0.0999755859375,
-0.25,
... | 308 | [
[
2.1447,
1
],
[
2.4765,
0.621
],
[
3.5022,
0.4464
],
[
4.1067,
0.4644
],
[
4.2893,
0.1541
],
[
4.9529,
0.0723
],
[
5.3973,
0.1978
],
[
5.5375,
0.2104
],
[
6.0661,
0.1759
],
[
6.434,
0.1966
],
[
... |
mp-1207855 | V5Te8 | data_[V10Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5381]
_cell_length_b [7.8859]
_cell_length_c [8.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V5Te8]
_chemical_formula_sum '[V10 Te16]'
_cell_volume [650.2056]
_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
[
V V0 4 0.0000 0.2884 0.5000 1.0
V V1 4 0.2175 0.5000 0.9510 1.0
V V2 2 0.0000 0.0000 0.0000 1.0
Te Te3 8 0.2073 0.2536 0.1664 1.0
Te Te4 4 0.0133 0.0000 0.3204 1.0
Te Te5 4 0.0713 0.5000 0.3457 1.0
] | [
[
0.419921875,
0.04998779296875,
0.040008544921875,
-0.239990234375,
0.029998779296875,
0.040008544921875,
0.449951171875,
0.040008544921875,
0.1300048828125,
-0.04998779296875,
-0.09002685546875,
0.300048828125,
0.280029296875,
-0.1700439453125,
-0.320068... | 447 | [
[
0.9555,
0.0088
],
[
1.0024,
0.0687
],
[
1.0511,
0.0041
],
[
1.06,
0.0047
],
[
1.3983,
0.0058
],
[
1.5935,
0.0043
],
[
1.7064,
0.0275
],
[
1.7228,
0.0082
],
[
1.7595,
0.0157
],
[
1.7754,
0.0091
],
... |
mp-1223641 | K2MgCuF6 | data_[K2Mg1Cu1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7608]
_cell_length_b [5.7608]
_cell_length_c [4.0713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2MgCuF6]
_chemical_formula_sum '[K2 Mg1 Cu1 F6]'
_cell_volume [135.1134]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1.0
Mg Mg1 1 0.5000 0.5000 0.0000 1.0
Cu Cu2 1 0.0000 0.0000 0.0000 1.0
F F3 4 0.2525 0.2525 0.0000 1.0
F F4 1 0.0000 0.0000 0.5000 1.0
F F5 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.040008544921875,
0.199951171875,
0.040008544921875,
-0.320068359375,
0.07000732421875,
-0.09002685546875,
0.1099853515625,
0.1600341796875,
-0.1500244140625,
-0.1099853515625,
-0.27001953125,
0.2900390625,
0.449951171875,
-0.219970703125,
-0.3200683593... | 502 | [
[
1.0907,
0.2431
],
[
1.5425,
0.1827
],
[
1.5433,
0.0911
],
[
1.8898,
0.1385
],
[
2.1814,
0.5005
],
[
2.1819,
1
],
[
2.4388,
0.0787
],
[
2.6721,
0.3093
],
[
2.8861,
0.0952
],
[
3.0849,
0.7865
],
[... |
mp-1219073 | SmFe2Co2B | data_[Sm4Fe8Co8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.1056]
_cell_length_b [8.9177]
_cell_length_c [6.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SmFe2Co2B]
_chemical_formula_sum '[Sm4 Fe8 Co8 B4]'
_cell_volume [313.7183]
_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 2 0.0000 0.5000 0.0024 1.0
Sm Sm1 2 0.0000 0.5000 0.4927 1.0
Fe Fe2 4 0.0000 0.1677 0.0030 1.0
Fe Fe3 4 0.2500 0.2500 0.7124 1.0
Co Co4 4 0.2500 0.2500 0.2899 1.0
Co Co5 2 0.0000 0.0000 0.2887 1.0
Co Co6 2 0.0000 0.0000 0.7123 1.0
B B7 4 0.0000 0.1650 0.4965 1.0
] | [
[
0.1800537109375,
-0.0999755859375,
-0.1199951171875,
-0.18994140625,
-0.01000213623046875,
-0.0200042724609375,
0.68994140625,
0.040008544921875,
0.1400146484375,
0.029998779296875,
-0.39990234375,
0.280029296875,
0.260009765625,
-0.09002685546875,
-0.17... | 567 | [
[
0.9119,
0.0067
],
[
1.4092,
0.0752
],
[
1.4181,
0.137
],
[
1.6785,
0.0047
],
[
1.686,
0.0079
],
[
1.8237,
0.0417
],
[
2.3047,
0.4325
],
[
2.3102,
0.9003
],
[
2.4459,
0.3135
],
[
2.4613,
0.1602
],
... |
mp-1102155 | ErAlAu | data_[Er4Al4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1649]
_cell_length_b [4.4011]
_cell_length_c [7.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErAlAu]
_chemical_formula_sum '[Er4 Al4 Au4]'
_cell_volume [247.2378]
_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 4 0.0117 0.2500 0.6897 1.0
Al Al1 4 0.1651 0.2500 0.0728 1.0
Au Au2 4 0.2143 0.7500 0.8949 1.0
] | [
[
0.389892578125,
-0.01000213623046875,
-0.05999755859375,
-0.07000732421875,
-0.09002685546875,
-0.04998779296875,
0.85986328125,
-0.05999755859375,
0.08001708984375,
0.1300048828125,
-0.260009765625,
0.27001953125,
0.219970703125,
-0.09002685546875,
-0.2... | 370 | [
[
1.1879,
0.0073
],
[
1.6027,
0.0291
],
[
1.6372,
0.0081
],
[
1.7539,
0.0059
],
[
1.827,
0.3612
],
[
1.8573,
0.4999
],
[
1.9283,
0.0517
],
[
2.2615,
0.0117
],
[
2.3186,
0.4287
],
[
2.3759,
0.2102
],... |
mp-675739 | Ce5CuSe8 | data_[Ce10Cu2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.7598]
_cell_length_b [8.7598]
_cell_length_c [9.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ce5CuSe8]
_chemical_formula_sum '[Ce10 Cu2 Se16]'
_cell_volume [696.5283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1272 0.7495 0.6334 1.0
Ce Ce1 2 0.0000 0.5000 0.2500 1.0
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
Se Se3 8 0.0643 0.6936 0.9583 1.0
Se Se4 8 0.0801 0.8192 0.3163 1.0
] | [
[
0.759765625,
-0.1600341796875,
-0.1400146484375,
0.08001708984375,
0.1400146484375,
-0.1600341796875,
1.099609375,
-0.1099853515625,
0.07000732421875,
0.1300048828125,
-0.199951171875,
0.219970703125,
0.280029296875,
-0.05999755859375,
-0.1600341796875,
... | 442 | [
[
0.9968,
0.0435
],
[
1.0144,
0.0201
],
[
1.3844,
0.0071
],
[
1.4345,
0.0341
],
[
1.7163,
0.2195
],
[
1.7469,
0.3612
],
[
1.9936,
0.0041
],
[
2.0288,
0.0037
],
[
2.197,
0.8495
],
[
2.2604,
0.7994
],... |
mp-1221196 | Na4Eu(SiTe3)2 | data_[Na8Eu2Si4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7325]
_cell_length_b [13.3656]
_cell_length_c [8.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4Eu(SiTe3)2]
_chemical_formula_sum '[Na8 Eu2 Si4 Te12]'
_cell_volume [838.7548]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0001 0.0000 1.0
Na Na1 2 0.0000 0.3318 0.0000 1.0
Na Na2 2 0.0000 0.6680 0.0000 1.0
Na Na3 2 0.0000 0.8335 0.5000 1.0
Eu Eu4 2 0.0000 0.1665 0.5000 1.0
Si Si5 4 0.0475 0.5000 0.6457 1.0
Te Te6 4 0.2328 0.5003 0.2583 1.0
Te Te7 4 0.2363 0.3433 0.7438 1.0
Te Te8 4 0.2374 0.6564 0.7435 1.0
] | [
[
0.029998779296875,
0.1600341796875,
0.029998779296875,
-0.25,
0.1099853515625,
-0.05999755859375,
-0.07000732421875,
0.27001953125,
-0.1800537109375,
-0.08001708984375,
-0.280029296875,
0.2900390625,
0.320068359375,
-0.1800537109375,
-0.320068359375,
... | 606 | [
[
0.7742,
0.1217
],
[
0.9402,
0.0356
],
[
0.9737,
0.0629
],
[
1.071,
0.0483
],
[
1.2179,
0.0419
],
[
1.3957,
0.0444
],
[
1.5484,
0.2221
],
[
1.5953,
0.0497
],
[
1.6453,
0.0178
],
[
1.6481,
0.0315
],... |
mp-989588 | LaOsN3 | data_[La6Os6N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.5954]
_cell_length_b [5.5954]
_cell_length_c [13.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LaOsN3]
_chemical_formula_sum '[La6 Os6 N18]'
_cell_volume [369.1237]
_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
[
La La0 6 0.0000 0.0000 0.2500 1.0
Os Os1 6 0.0000 0.0000 0.0000 1.0
N N2 18 0.0000 0.4561 0.2500 1.0
] | [
[
0.7001953125,
-0.35009765625,
-0.1500244140625,
-0.320068359375,
0.3798828125,
-0.360107421875,
1.419921875,
0.0200042724609375,
0.199951171875,
-0.029998779296875,
-0.52978515625,
0.7099609375,
0.47998046875,
0.0200042724609375,
-0.260009765625,
-0.... | 377 | [
[
1.5916,
0.069
],
[
2.2458,
0.7005
],
[
2.256,
0.7015
],
[
3.1833,
0.3439
],
[
3.5526,
0.0139
],
[
3.5654,
0.0153
],
[
3.8899,
0.1471
],
[
3.8958,
0.2843
],
[
3.9134,
0.1388
],
[
4.4916,
0.1056
],
... |
mp-1209057 | Sc2Au | data_[Sc8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6158]
_cell_length_b [4.6814]
_cell_length_c [8.3923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc2Au]
_chemical_formula_sum '[Sc8 Au4]'
_cell_volume [259.9201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0178 0.2500 0.3163 1.0
Sc Sc1 4 0.1529 0.2500 0.9241 1.0
Au Au2 4 0.2425 0.2500 0.6011 1.0
] | [
[
0.5400390625,
0.01000213623046875,
0.0200042724609375,
-0.1300048828125,
-0.1300048828125,
-0.0200042724609375,
1.0302734375,
-0.01000213623046875,
0.0999755859375,
0.1600341796875,
-0.340087890625,
0.27001953125,
0.39990234375,
-0.1500244140625,
-0.2299... | 341 | [
[
1.4974,
0.0706
],
[
1.5368,
0.418
],
[
1.7732,
0.7636
],
[
1.8066,
1
],
[
1.8995,
0.3833
],
[
2.0417,
0.0105
],
[
2.2238,
0.0753
],
[
2.3258,
0.0811
],
[
2.4187,
0.135
],
[
2.4386,
0.0338
],
[
... |
mp-866106 | Ba2HgPb | data_[Ba8Hg4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5827]
_cell_length_b [8.5827]
_cell_length_c [8.5827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HgPb]
_chemical_formula_sum '[Ba8 Hg4 Pb4]'
_cell_volume [632.2159]
_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 8 0.2500 0.2500 0.2500 1.0
Hg Hg1 4 0.0000 0.0000 0.5000 1.0
Pb Pb2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.280029296875,
0.1400146484375,
0.05999755859375,
-0.260009765625,
0.07000732421875,
-0.01000213623046875,
0.35009765625,
0.09002685546875,
-0.340087890625,
-0.029998779296875,
-0.1800537109375,
0.22998046875,
0.2099609375,
-0.1300048828125,
-0.13000488... | 372 | [
[
1.4642,
0.0485
],
[
2.0706,
1
],
[
2.536,
0.0178
],
[
2.9283,
0.1912
],
[
3.274,
0.0268
],
[
3.5864,
0.4102
],
[
4.1413,
0.1288
],
[
4.3925,
0.0134
],
[
4.6301,
0.1791
],
[
4.8561,
0.0079
],
[
... |
mp-864990 | Mn2AlW | data_[Mn8Al4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9000]
_cell_length_b [5.9000]
_cell_length_c [5.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn2AlW]
_chemical_formula_sum '[Mn8 Al4 W4]'
_cell_volume [205.3842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2500 0.2500 0.2500 1.0
Al Al1 4 0.0000 0.0000 0.5000 1.0
W W2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1099853515625,
0.08001708984375,
0.1199951171875,
-0.27001953125,
-0.040008544921875,
0.2099609375,
0.409912109375,
0.1500244140625,
-0.040008544921875,
0.1300048828125,
-0.2900390625,
0.1800537109375,
0.219970703125,
-0.04998779296875,
-0.2900390625,... | 372 | [
[
1.8445,
0.5912
],
[
2.1299,
0.1165
],
[
3.0121,
1
],
[
3.532,
0.2919
],
[
3.6891,
0.0364
],
[
4.2598,
0.1599
],
[
4.642,
0.1195
],
[
4.7625,
0.0515
],
[
5.2171,
0.3225
],
[
5.5336,
0.0942
],
[
... |
mp-1212860 | DyZrF7 | data_[Dy2Zr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1236]
_cell_length_b [5.7263]
_cell_length_c [8.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [DyZrF7]
_chemical_formula_sum '[Dy2 Zr2 F14]'
_cell_volume [285.3694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.3453 0.8026 0.3163 1.0
Zr Zr1 2 0.1885 0.7928 0.7763 1.0
F F2 2 0.0430 0.5553 0.2408 1.0
F F3 2 0.0755 0.0722 0.2317 1.0
F F4 2 0.1403 0.7906 0.5262 1.0
F F5 2 0.2459 0.7976 0.0258 1.0
F F6 2 0.3795 0.4969 0.7814 1.0
F F7 2 0.4555 0.1090 0.4779 1.0
F F8 2 0.4574 0.0066 0.7866 1.0
] | [
[
0.300048828125,
-0.07000732421875,
-0.1600341796875,
-0.0200042724609375,
0.0999755859375,
-0.1400146484375,
0.75,
-0.029998779296875,
0,
0.07000732421875,
-0.3701171875,
0.219970703125,
0.1800537109375,
-0.05999755859375,
-0.18994140625,
-0.10998535... | 571 | [
[
0.7721,
0.1194
],
[
1.0493,
0.0602
],
[
1.1653,
0.0847
],
[
1.3417,
0.055
],
[
1.5182,
1
],
[
1.5441,
0.3587
],
[
1.6006,
0.1073
],
[
1.6754,
0.071
],
[
1.8001,
0.2445
],
[
1.8943,
0.1646
],
[
... |
mp-1104668 | Eu3As4 | data_[Eu24As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.7399]
_cell_length_b [17.5025]
_cell_length_c [5.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Eu3As4]
_chemical_formula_sum '[Eu24 As32]'
_cell_volume [1507.6041]
_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
[
Eu Eu0 16 0.0022 0.1666 0.4725 1.0
Eu Eu1 8 0.0000 0.0000 0.0023 1.0
As As2 16 0.0832 0.3322 0.4709 1.0
As As3 16 0.0891 0.4955 0.0065 1.0
] | [
[
0.300048828125,
0.199951171875,
-0.01000213623046875,
-0.1199951171875,
0.0999755859375,
0.04998779296875,
0.469970703125,
0.0200042724609375,
-0.1400146484375,
0.05999755859375,
-0.18994140625,
0.239990234375,
0.31005859375,
-0.199951171875,
-0.30004882... | 385 | [
[
1.1146,
0.0129
],
[
1.211,
0.1177
],
[
1.4359,
0.0289
],
[
1.5804,
0.2441
],
[
1.67,
0.0565
],
[
1.7051,
0.2297
],
[
1.7089,
0.0722
],
[
1.8501,
0.0557
],
[
1.9878,
0.8857
],
[
2.1353,
0.0315
],
... |
mp-694855 | Li2MoO3 | data_[Li4Mo2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2524]
_cell_length_b [5.2596]
_cell_length_c [5.2617]
_cell_angle_alpha [70.4678]
_cell_angle_beta [60.4018]
_cell_angle_gamma [80.4467]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MoO3]
_chemical_formula_sum '[Li4 Mo2 O6]'
_cell_volume [119.1159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1846 0.0087 0.1498 1.0
Li Li1 1 0.5000 0.0000 0.5000 1.0
Li Li2 1 0.5000 0.5000 0.0000 1.0
Mo Mo3 2 0.1596 0.5020 0.6607 1.0
O O4 2 0.1514 0.7271 0.9351 1.0
O O5 2 0.1605 0.2527 0.4222 1.0
O O6 2 0.4953 0.7344 0.2788 1.0
] | [
[
0.1300048828125,
-0.01000213623046875,
0.09002685546875,
-0.280029296875,
0.0999755859375,
-0.239990234375,
0.4599609375,
0.18994140625,
-0.2099609375,
-0.1400146484375,
-0.409912109375,
0.320068359375,
0.260009765625,
-0.1199951171875,
-0.1600341796875,... | 503 | [
[
1.2676,
1
],
[
1.3758,
0.2315
],
[
1.437,
0.2092
],
[
1.4465,
0.1342
],
[
1.6123,
0.1423
],
[
1.6197,
0.1052
],
[
1.8697,
0.1014
],
[
1.8716,
0.1058
],
[
2.178,
0.0611
],
[
2.1852,
0.0439
],
[
... |
mp-559417 | LaB2ClO4 | data_[La2B4Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2668]
_cell_length_b [6.6696]
_cell_length_c [8.2660]
_cell_angle_alpha [81.9282]
_cell_angle_beta [89.2899]
_cell_angle_gamma [72.1553]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaB2ClO4]
_chemical_formula_sum '[La2 B4 Cl2 O8]'
_cell_volume [221.5808]
_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 0.2113 0.0328 0.2221 1.0
B B1 2 0.1648 0.3499 0.8526 1.0
B B2 2 0.4385 0.4373 0.1928 1.0
Cl Cl3 2 0.1477 0.2002 0.5433 1.0
O O4 2 0.1008 0.4649 0.1770 1.0
O O5 2 0.1611 0.1544 0.9202 1.0
O O6 2 0.3653 0.7638 0.7918 1.0
O O7 2 0.4754 0.3756 0.8184 1.0
] | [
[
0.81005859375,
-0.31005859375,
-0.1099853515625,
-0.05999755859375,
0.199951171875,
-0.31005859375,
1.3203125,
-0.1199951171875,
0.0999755859375,
-0.029998779296875,
-0.280029296875,
0.43994140625,
0.280029296875,
0.05999755859375,
-0.1800537109375,
... | 566 | [
[
0.7681,
0.1679
],
[
1,
1
],
[
1.1703,
0.0152
],
[
1.3456,
0.0135
],
[
1.5363,
0.555
],
[
1.5478,
0.0638
],
[
1.563,
0.0123
],
[
1.7,
0.2106
],
[
1.7054,
0.2083
],
[
1.7086,
0.2238
],
[
1.750... |
mp-753397 | Ga2CuO4 | data_[Ga16Cu8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4245]
_cell_length_b [8.4245]
_cell_length_c [8.4245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ga2CuO4]
_chemical_formula_sum '[Ga16 Cu8 O32]'
_cell_volume [597.9130]
_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
[
Ga Ga0 16 0.1250 0.1250 0.1250 1.0
Cu Cu1 8 0.0000 0.0000 0.5000 1.0
O O2 32 0.1137 0.1137 0.8863 1.0
] | [
[
-0.47998046875,
0,
0.1400146484375,
-0.6201171875,
0.25,
-0.18994140625,
0.35009765625,
0.260009765625,
-0.0999755859375,
-0.340087890625,
-0.52978515625,
0.7099609375,
0.22998046875,
0.1199951171875,
-0.389892578125,
0.419921875,
0.22998046875,
... | 379 | [
[
1.2918,
0.1264
],
[
2.1095,
0.2703
],
[
2.4736,
1
],
[
2.5836,
0.1414
],
[
2.9833,
0.1895
],
[
3.251,
0.0065
],
[
3.6538,
0.0934
],
[
3.8754,
0.3709
],
[
4.219,
0.4387
],
[
4.4123,
0.0212
],
[
... |
mp-1238828 | TiCrCuS4 | data_[Ti2Cr2Cu2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8472]
_cell_length_b [3.4394]
_cell_length_c [5.9143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiCrCuS4]
_chemical_formula_sum '[Ti2 Cr2 Cu2 S8]'
_cell_volume [233.6060]
_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
[
Ti Ti0 2 0.2555 0.5000 0.7864 1.0
Cr Cr1 2 0.2438 0.0000 0.2229 1.0
Cu Cu2 2 0.0022 0.5000 0.5039 1.0
S S3 2 0.1193 0.5000 0.9547 1.0
S S4 2 0.1368 0.0000 0.4692 1.0
S S5 2 0.3607 0.5000 0.5130 1.0
S S6 2 0.3817 0.0000 0.0498 1.0
] | [
[
0.72021484375,
-0.18994140625,
0.0200042724609375,
-0.25,
-0.01000213623046875,
0.01000213623046875,
1.1298828125,
0.07000732421875,
0.1300048828125,
0.1300048828125,
-0.1700439453125,
0.260009765625,
0.219970703125,
0.029998779296875,
-0.199951171875,
... | 534 | [
[
1.0942,
0.2348
],
[
1.1885,
0.2838
],
[
1.2016,
0.6099
],
[
1.907,
0.3453
],
[
1.9431,
0.1592
],
[
1.9673,
0.1567
],
[
2.1133,
0.5161
],
[
2.1249,
0.2749
],
[
2.1884,
0.0385
],
[
2.3732,
0.7098
],... |
mp-1518993 | SrCaNdSbO6 | data_[Sr2Ca2Nd2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [5.8193]
_cell_length_b [5.8193]
_cell_length_c [8.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [SrCaNdSbO6]
_chemical_formula_sum '[Sr2 Ca2 Nd2 Sb2 O12]'
_cell_volume [285.9013]
_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 0.5000 0.2500 1.0
Ca Ca1 2 0.0000 0.0000 0.0000 1.0
Nd Nd2 2 0.0000 0.5000 0.7500 1.0
Sb Sb3 2 0.0000 0.0000 0.5000 1.0
O O4 8 0.1561 0.6933 0.5134 1.0
O O5 4 0.0000 0.0000 0.2631 1.0
] | [
[
0.22998046875,
0.09002685546875,
0.029998779296875,
-0.25,
0.25,
-0.1099853515625,
0.56982421875,
0.1099853515625,
-0.1099853515625,
-0.029998779296875,
-0.2099609375,
0.280029296875,
0.260009765625,
-0.1400146484375,
-0.25,
-0.1099853515625,
0.0... | 533 | [
[
1.3114,
0.3068
],
[
1.4885,
0.005
],
[
1.5269,
0.0195
],
[
2.1324,
1
],
[
2.1594,
0.6087
],
[
2.4143,
0.0131
],
[
2.48,
0.045
],
[
2.5264,
0.0837
],
[
2.6227,
0.0891
],
[
2.8363,
0.0144
],
[
... |
mp-7911 | KCuO | data_[K8Cu8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.3643]
_cell_length_b [9.3643]
_cell_length_c [5.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KCuO]
_chemical_formula_sum '[K8 Cu8 O8]'
_cell_volume [486.9093]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3097 0.5000 1.0
Cu Cu1 8 0.1390 0.1390 0.0000 1.0
O O2 8 0.0000 0.2784 0.0000 1.0
] | [
[
-0.05999755859375,
0.199951171875,
0.05999755859375,
-0.239990234375,
0.0200042724609375,
-0.05999755859375,
-0.1400146484375,
0.1400146484375,
-0.1700439453125,
-0.05999755859375,
-0.18994140625,
0.199951171875,
0.31005859375,
-0.1800537109375,
-0.26000... | 371 | [
[
0.9489,
0.0504
],
[
1.3155,
0.8316
],
[
1.342,
0.0092
],
[
1.8792,
0.0127
],
[
1.8978,
0.2297
],
[
2.1218,
0.1038
],
[
2.2631,
0.5767
],
[
2.3092,
1
],
[
2.454,
0.0133
],
[
2.6311,
0.0037
],
[
... |
mp-1186678 | PmZnHg2 | data_[Pm4Zn4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2099]
_cell_length_b [7.2099]
_cell_length_c [7.2099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmZnHg2]
_chemical_formula_sum '[Pm4 Zn4 Hg8]'
_cell_volume [374.7832]
_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
[
Pm Pm0 4 0.0000 0.0000 0.5000 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.1700439453125,
0.029998779296875,
0.01000213623046875,
-0.05999755859375,
-0.029998779296875,
-0.029998779296875,
0.39990234375,
0,
-0.07000732421875,
0.1500244140625,
-0.2099609375,
0.1800537109375,
0.199951171875,
-0.0200042724609375,
-0.109985351562... | 372 | [
[
1.5094,
0.0348
],
[
1.7429,
0.1024
],
[
2.4649,
1
],
[
2.8903,
0.0188
],
[
3.0189,
0.0333
],
[
3.4859,
0.1794
],
[
3.7987,
0.0084
],
[
3.8973,
0.0464
],
[
4.2693,
0.3696
],
[
4.5283,
0.0064
],
[... |
mp-1183895 | Eu2GaHg | data_[Eu8Ga4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6821]
_cell_length_b [7.6821]
_cell_length_c [7.6821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2GaHg]
_chemical_formula_sum '[Eu8 Ga4 Hg4]'
_cell_volume [453.3601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.2500 0.2500 0.2500 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.1600341796875,
0.1400146484375,
0.07000732421875,
-0.1800537109375,
-0.01000213623046875,
0.08001708984375,
0.3701171875,
-0.01000213623046875,
-0.1600341796875,
0.07000732421875,
-0.1600341796875,
0.1800537109375,
0.22998046875,
-0.1600341796875,
-0.2... | 372 | [
[
1.4166,
0.1043
],
[
1.6358,
0.0037
],
[
2.3134,
1
],
[
2.7127,
0.0623
],
[
3.2716,
0.1826
],
[
3.5651,
0.028
],
[
4.0069,
0.3802
],
[
4.2499,
0.0215
],
[
4.6267,
0.118
],
[
4.8387,
0.0216
],
[
... |
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