positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
3.546077,
3.546077,
1.8895315578390002,
0,
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5.567280057839,
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3.5943445195170005,
2.417850049526,
6.012770714124,
3.5943445195170005,
1.1282269504739997,
2.466693714124,... | [
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49,
49,
49,
49,
49,
49,
49,
44,
44,
44,
44
] | [
1,
1,
1
] | mp-672326 | In3Ru | P-4n2 | In-Ru | 16 | # generated using pymatgen
data_In3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09215400
_cell_length_b 7.09215400
_cell_length_c 7.35549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.000303 | 0.2095 | null | -0.000002 | 3,361.138794 | 76.775589 |
[
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2.127057367500001,
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0.654... | [
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44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003220481> | In3Ru | Pnma | In-Ru | 16 | # generated using pymatgen
data_In3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37553121
_cell_length_b 7.51283828
_cell_length_c 8.50822947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.073563 | null | null | -0.000118 | 3,361.138794 | 80.126122 |
[
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9.406438765495397e-17,
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0
] | [
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49,
49,
49,
49,
44
] | [
1,
1,
1
] | alex<agm005408469> | In4Ru | Im-3m | In-Ru | 5 | # generated using pymatgen
data_In4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44454734
_cell_length_b 5.44454734
_cell_length_c 5.44454734
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091386 | null | null | 0.000006 | 3,082.231923 | 56.802704 |
[
2.11037000092742,
1.6135746917544982,
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6.08012161459847,
4.840724075263495,
5.10123722969041,
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0.33517173497124436,
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5.295360896732383,
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2.8495596826528873,
... | [
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82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-570355 | PbCl4 | C2/c | Cl-Pb | 10 | # generated using pymatgen
data_PbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83978400
_cell_length_b 7.14005255
_cell_length_c 10.78024097
_cell_angle_alpha 76.63840275
_cell_angle_beta 74.28479506
_cell_angle_gamma 65.86139319
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00538 | 2.0991 | null | -0.000056 | 1,678.102759 | 3.19734 |
[
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2.2054562369098196,
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2.467697091359672,
1.6496694689673836,
6.053473337219772,
4.004312728418554,
6.753838656768594,
2.95369049... | [
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0.205451176936119,
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6.472009819778226,
0.10272558879985956,
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8.09533136
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82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003297782> | PbCl4 | C2/m | Cl-Pb | 10 | # generated using pymatgen
data_PbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42822167
_cell_length_b 7.46200579
_cell_length_c 8.09533136
_cell_angle_alpha 89.21121361
_cell_angle_beta 88.41510025
_cell_angle_gamma 60.14965532
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.023197 | null | null | -0 | 1,678.102759 | 5.558226 |
[
0.4886925627757704,
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6.240445285359297,
2.2466392360568372,
2.0911205401982182,
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5.174037469156555,
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5.317089168419145,
3.9897125074438664,
0.4616416704692161,
6.984542566658506,
-0.33896410751... | [
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82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003288719> | Pb2Cl5 | C2/c | Cl-Pb | 14 | # generated using pymatgen
data_Pb2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86952571
_cell_length_b 7.70495012
_cell_length_c 9.63198211
_cell_angle_alpha 104.87913426
_cell_angle_beta 110.89152408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045858 | null | null | 0 | 1,710.118902 | 11.213302 |
[
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18.589076539426248,
2.200790435,
1.270626950077203,
12.363983585136468,
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2.5412539001544068,
20.0742695504... | [
4.40158087,
0,
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3.81188085023161,
2.6951909618168613e-16,
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] | [
82,
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82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142568> | PbCl2 | P6_3mc | Cl-Pb | 12 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40158087
_cell_length_b 4.40158087
_cell_length_c 24.76494718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018204 | null | null | 0.000052 | 1,723.511898 | 20.679787 |
[
0,
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3.475059441731008,
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1.67401206,
0.7880578413541809,
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1.4684841109479037,
5.553124019695833,
1.6740120599999997,
2.8480977934012497... | [
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0,
0,
10.00073386
] | [
58,
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | alex<agm003456458> | Ce(Mg2Cd)2 | Cmmm | Cd-Ce-Mg | 7 | # generated using pymatgen
data_Ce(Mg2Cd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34802412
_cell_length_b 5.11347403
_cell_length_c 10.00073386
_cell_angle_alpha 104.81239687
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.091961 | null | null | -0.006528 | 1,677.431095 | 43.902359 |
[
5.901515138087733,
3.4803131358058237,
4.593046010285806,
0.544310106724369,
0.32099716260297856,
9.464579216857791,
2.4331986684175066,
1.4349354512479762,
11.432084306539652,
4.012626576394595,
2.366374847160826,
2.6255409206039446,
1.3456282865263918,
0.7935602454503202,
4.99660490747... | [
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0.779046093571799,
2.1020351989590833,
3.8013102984088025,
0.779046093571799,
0,
0,
12.49953304
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142566> | PbCl2 | R-3m | Cl-Pb | 6 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41309696
_cell_length_b 4.41309696
_cell_length_c 12.49953304
_cell_angle_alpha 79.83226551
_cell_angle_beta 79.83226551
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017775 | null | null | 0 | 1,723.511898 | 19.137938 |
[
2.030624258627714,
5.01137460302857,
0.09586631450814513,
2.001456908948596e-8,
1.3711324896770447,
5.555186766517873,
2.0306242589822685,
3.3446444031368725,
4.990234776389015,
1.9660014324625215e-8,
3.0378626895687426,
0.6608183046370029,
2.03062428,
0,
1.2433987623864495e-16,
2.0306... | [
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6.382507092705615,
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0,
0,
7.34875487
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003201702> | PbCl2 | C2/m | Cl-Pb | 6 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06124856
_cell_length_b 6.90956027
_cell_length_c 7.34875487
_cell_angle_alpha 104.22340062
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.09075994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02608 | null | null | 0 | 1,723.511898 | 21.004211 |
[
2.206645615,
1.2740074398263568,
6.111008245533466,
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2.548014879652714,
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0,
4.638019337291218,
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] | [
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3.822022319479071,
2.7023614892622924e-16,
0,
0,
12.22653126
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142569> | PbCl2 | P6_3mc | Cl-Pb | 6 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41329123
_cell_length_b 4.41329123
_cell_length_c 12.22653126
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017522 | null | null | 0.000053 | 1,723.511898 | 21.573193 |
[
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6.02284307478595,
3.495638675358636,
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2.3223635794037385,
1.347892323542988,
23.67048277763365,
1.2265528283004088,
0.71188730151828,
1... | [
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2.179344377941648,
3.814836164725409,
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24.88718024
] | [
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82,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142564> | PbCl2 | R-3m | Cl-Pb | 12 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41081581
_cell_length_b 4.41081581
_cell_length_c 24.88718024
_cell_angle_alpha 84.91599561
_cell_angle_beta 84.91599561
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018198 | null | null | -0 | 1,723.511898 | 19.382746 |
[
0,
0,
3.140587915,
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2.5661864451745147,
4.582605653583112,
2.1980183991701256,
1.2453073310823926,
1.6312283271833896
] | [
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0,
2.691796198026987e-16,
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3.811493776256907,
-0.06734184923349786,
0,
0,
6.28117583
] | [
82,
17,
17
] | [
1,
1,
1
] | alex<agm005424716> | PbCl2 | P-3m1 | Cl-Pb | 3 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39603680
_cell_length_b 4.40037551
_cell_length_c 6.28117583
_cell_angle_alpha 90.87686934
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96738923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01869 | null | null | -0 | 1,723.511898 | 24.541611 |
[
1.831126958872101e-8,
4.2106705955780175,
1.3098770438934513,
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1.244317825271568,
7.395131256608889,
2.0767905076957542,
3.949474894560782,
7.934031419465989,
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1.6737454782875734,
5.647652154047808,
-8.783631396216654e-10,
1.505513526288804,
0.7709... | [
4.15358102,
0,
2.5433348505710993e-16,
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5.454988420849586,
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0,
0,
9.04942538
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003200429> | PbCl2 | C2/m | Cl-Pb | 6 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15358102
_cell_length_b 5.84710019
_cell_length_c 9.04942538
_cell_angle_alpha 93.37690031
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.80465967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055147 | null | null | 0 | 1,723.511898 | 13.57568 |
[
0,
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2.2224572499999997,
5.122377160583058,
5.7463117260399965,
2.22245725,
1.541971979416942,
1.12499985396... | [
4.4449145,
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6.66434914,
4.080736921350708e-16,
0,
0,
6.87131158
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003201703> | PbCl2 | Pnnm | Cl-Pb | 6 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44491450
_cell_length_b 6.66434914
_cell_length_c 6.87131158
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.000478 | null | null | -0.000024 | 1,723.511898 | 25.492483 |
[
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3.2640757864955576,
3.892921322762364,
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7.184580693624491,
0.31550432404493606,
4.3138131600000005,
1.3537646245970474,
1.229205506023... | [
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5.75175088,
3.5219316523424863e-16,
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9.51914845
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003200430> | PbCl2 | Cmcm | Cl-Pb | 6 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32120599
_cell_length_b 5.75175088
_cell_length_c 9.51914845
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.11900713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039603 | null | null | 0.000032 | 1,723.511898 | 6.528593 |
[
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4.471826623103097,
2.811526915511829,
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0,
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] | [
82,
17,
17
] | [
1,
1,
1
] | alex<agm002142565> | PbCl2 | R-3m | Cl-Pb | 3 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43692416
_cell_length_b 4.43692416
_cell_length_c 6.47051183
_cell_angle_alpha 69.94894913
_cell_angle_beta 69.94894913
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.016684 | null | null | -0.000008 | 1,723.511898 | 16.198029 |
[
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82,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142562> | PbCl2 | P3m1 | Cl-Pb | 9 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40618106
_cell_length_b 4.40618106
_cell_length_c 18.53684400
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017895 | null | null | 0.000014 | 1,723.511898 | 19.593279 |
[
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12,
12,
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003212101> | Mg2Cd | I4_1/amd | Cd-Mg | 12 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56658587
_cell_length_b 4.56658587
_cell_length_c 13.09987590
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_chemical_formula_structural ... | 0.097565 | null | null | -0 | 1,058.491128 | 41.614922 |
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48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003712239> | CeMgCd3 | P2_1/m | Cd-Ce-Mg | 10 | # generated using pymatgen
data_CeMgCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13271571
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019876 | null | null | -0.009233 | 1,763.994706 | 46.192547 |
[
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] | [
82,
17,
17
] | [
1,
1,
1
] | alex<agm003284439> | PbCl2 | Fm-3m | Cl-Pb | 3 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99637903
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_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.007096 | null | null | 0.000005 | 1,723.511898 | 28.173637 |
[
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82,
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17,
17
] | [
1,
1,
1
] | alex<agm003203618> | PbCl5 | Cm | Cl-Pb | 6 | # generated using pymatgen
data_PbCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35904004
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_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.06436 | null | null | 0.005012 | 1,661.679217 | 5.309671 |
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82,
82,
82,
82,
82,
82,
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] | [
1,
1,
1
] | alex<agm003266946> | Pb8Cl | I4/mmm | Cl-Pb | 9 | # generated using pymatgen
data_Pb8Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10132397
_cell_length_b 7.84961177
_cell_length_c 7.84961177
_cell_angle_alpha 83.93902664
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_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.081285 | null | null | -0 | 1,793.717917 | 37.638439 |
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17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003286146> | Pb2Cl13 | P-1 | Cl-Pb | 15 | # generated using pymatgen
data_Pb2Cl13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97143375
_cell_length_b 9.59162845
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_cell_angle_alpha 62.77709938
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_cell_angle_gamma 81.78879930
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.001714 | 1,642.033088 | 2.818104 |
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] | [
66,
15,
15,
44,
44
] | [
1,
1,
1
] | mp-569089 | Dy(PRu)2 | I4/mmm | Dy-P-Ru | 5 | # generated using pymatgen
data_Dy(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05506400
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_cell_angle_alpha 111.32163487
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | 0.000012 | 5,712.315141 | 149.923401 |
[
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44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003456376> | Dy(PRu2)2 | P4_2/mnm | Dy-P-Ru | 14 | # generated using pymatgen
data_Dy(PRu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78932180
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.067744 | null | null | 0.000509 | 6,447.820745 | 192.804062 |
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15,
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15,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002350543> | DyPRu | P2_13 | Dy-P-Ru | 12 | # generated using pymatgen
data_DyPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13002643
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_cell_length_c 6.13002643
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | 0.080495 | null | null | 0.000055 | 4,991.707094 | 111.519157 |
[
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15,
44,
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44,
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] | [
1,
1,
1
] | alex<agm002233506> | DyPRu | Pnma | Dy-P-Ru | 12 | # generated using pymatgen
data_DyPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09219606
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | 0.03468 | null | null | -0 | 4,991.707094 | 139.189865 |
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48,
48,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003631676> | CaCdSb2 | P4/nmm | Ca-Cd-Sb | 8 | # generated using pymatgen
data_CaCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45731440
_cell_length_b 4.45731440
_cell_length_c 11.21910077
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012739 | null | null | 0.000138 | 2,611.605544 | 40.895836 |
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48,
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51,
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51,
51
] | [
1,
1,
1
] | alex<agm002141193> | CaCdSb2 | I4/mmm | Ca-Cd-Sb | 8 | # generated using pymatgen
data_CaCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47044394
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_cell_length_c 11.59195419
_cell_angle_alpha 101.11771121
_cell_angle_beta 101.11771121
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.01489 | null | null | 0 | 2,611.605544 | 41.130985 |
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48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003376047> | Ce3Mg3Cd8 | Immm | Cd-Ce-Mg | 14 | # generated using pymatgen
data_Ce3Mg3Cd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94375929
_cell_length_b 9.00444733
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_cell_angle_alpha 65.34688353
_cell_angle_beta 74.06672918
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.048557 | null | null | 0.010521 | 1,801.449785 | 47.210545 |
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28,
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51,
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51
] | [
1,
1,
1
] | alex<agm002295062> | Yb(NiSb)2 | P4/nmm | Ni-Sb-Yb | 10 | # generated using pymatgen
data_Yb(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41883738
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.008576 | null | null | 0.000006 | 2,885.066827 | 78.589203 |
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0,
6.104067442499202
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70,
28,
28,
51,
51
] | [
1,
1,
1
] | alex<agm002295063> | Yb(NiSb)2 | I4/mmm | Ni-Sb-Yb | 5 | # generated using pymatgen
data_Yb(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34207731
_cell_length_b 4.34207731
_cell_length_c 6.10406744
_cell_angle_alpha 110.83456278
_cell_angle_beta 110.83456278
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.05406 | null | null | 0.000029 | 2,885.066827 | 75.865501 |
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70,
28,
28,
51,
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] | [
1,
1,
1
] | alex<agm002226205> | Yb(NiSb)2 | C2/m | Ni-Sb-Yb | 5 | # generated using pymatgen
data_Yb(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40739419
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_cell_length_c 5.83429626
_cell_angle_alpha 107.68158224
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_cell_angle_gamma 94.46630985
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.027626 | null | null | 0.000018 | 2,885.066827 | 69.138092 |
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70,
70,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002168540> | YbNiSb2 | P4/nmm | Ni-Sb-Yb | 8 | # generated using pymatgen
data_YbNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38805245
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_cell_length_c 9.63782476
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000004 | 3,056.121429 | 57.434822 |
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70,
70,
70,
28,
51,
51
] | [
1,
1,
1
] | alex<agm002227320> | Yb6NiSb2 | P-62m | Ni-Sb-Yb | 9 | # generated using pymatgen
data_Yb6NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38111559
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063386 | null | null | 0 | 3,084.442995 | 36.422131 |
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70,
28,
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51
] | [
1,
1,
1
] | alex<agm002377538> | YbNi2Sb | R-3m | Ni-Sb-Yb | 4 | # generated using pymatgen
data_YbNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30584077
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064485 | null | null | -0.00004 | 2,732.955543 | 93.170151 |
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1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-570653 | LaFe5H12 | P6/mmm | Fe-H-La | 18 | # generated using pymatgen
data_LaFe5H12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27265000
_cell_length_b 5.75710386
_cell_length_c 5.75710386
_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.02199 | 0 | null | 0.04138 | 1,964.750278 | 130.981628 |
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57,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003535539> | La(FeH4)2 | Cmmm | Fe-H-La | 11 | # generated using pymatgen
data_La(FeH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69587481
_cell_length_b 4.82031689
_cell_length_c 4.82031689
_cell_angle_alpha 117.59795980
_cell_angle_beta 89.97551241
_cell_angle_gamma 89.97551241
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.017387 | null | null | 0.000076 | 2,342.31272 | 106.848053 |
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2.46088734092... | [
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57,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002340325> | LaFeH4 | Cmcm | Fe-H-La | 12 | # generated using pymatgen
data_LaFeH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73563976
_cell_length_b 5.02640737
_cell_length_c 6.32554677
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.17444599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.017632 | 2,612.522357 | 68.183823 |
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57,
57,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002340546> | La2FeH6 | Fm-3m | Fe-H-La | 9 | # generated using pymatgen
data_La2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22569629
_cell_length_b 5.22569629
_cell_length_c 5.22569629
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028084 | null | null | 0.01856 | 2,815.465878 | 45.853378 |
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... | [
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] | [
58,
58,
12,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003469667> | Ce2MgCd5 | I4/mmm | Cd-Ce-Mg | 8 | # generated using pymatgen
data_Ce2MgCd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64602240
_cell_length_b 4.64602240
_cell_length_c 9.40298173
_cell_angle_alpha 104.30304349
_cell_angle_beta 104.30304349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.088194 | null | null | 0.008552 | 1,859.633138 | 51.572659 |
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] | [
59,
27,
27,
33,
33
] | [
1,
1,
1
] | mp-571008 | Pr(CoAs)2 | I4/mmm | As-Co-Pr | 5 | # generated using pymatgen
data_Pr(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05728200
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_cell_length_c 5.94670966
_cell_angle_alpha 109.94614405
_cell_angle_beta 109.94614405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.001931 | 0 | null | 0.018549 | 3,314.656445 | 100.000763 |
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... | [
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] | [
59,
59,
27,
27,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002205384> | Pr(CoAs)2 | P4/nmm | As-Co-Pr | 10 | # generated using pymatgen
data_Pr(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17181441
_cell_length_b 4.17181441
_cell_length_c 9.50846305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.007976 | 3,314.656445 | 111.793755 |
[
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2.038868... | [
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33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm003590845> | Pr(CoAs3)4 | Im-3 | As-Co-Pr | 17 | # generated using pymatgen
data_Pr(CoAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27853713
_cell_length_b 7.27853713
_cell_length_c 7.27853713
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.082197 | null | null | 0.002377 | 3,660.367152 | 98.506218 |
[
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59,
59,
59,
59,
27,
33,
33
] | [
1,
1,
1
] | alex<agm002264844> | Pr6CoAs2 | P-62m | As-Co-Pr | 9 | # generated using pymatgen
data_Pr6CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05170159
_cell_length_b 8.32584940
_cell_length_c 8.32584940
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.064441 | null | null | 0.000401 | 3,205.561799 | 64.536018 |
[
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58,
58,
58,
58,
6,
6,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-574262 | Ce4C2Br5 | Immm | Br-C-Ce | 11 | # generated using pymatgen
data_Ce4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92396800
_cell_length_b 8.21974200
_cell_length_c 10.15742190
_cell_angle_alpha 113.86716208
_cell_angle_beta 101.13712016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.013263 | 0 | null | 0.01521 | 4,579.382491 | 33.424171 |
[
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5.5710663273880545,
1.5737773713393233,
3.8466644521248337,
7.71962647885592,... | [
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6,
6,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002202892> | Ce4C2Br5 | C2/m | Br-C-Ce | 11 | # generated using pymatgen
data_Ce4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90491501
_cell_length_b 8.30817039
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_cell_angle_alpha 103.89080926
_cell_angle_beta 101.52281646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.007155 | 4,579.382491 | 26.604485 |
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2.7480610421202... | [
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0,
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58,
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58,
58,
6,
6,
6,
6,
35,
35
] | [
1,
1,
1
] | alex<agm002201806> | Ce2C2Br | C2/c | Br-C-Ce | 10 | # generated using pymatgen
data_Ce2C2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18256019
_cell_length_b 6.60505161
_cell_length_c 7.75197207
_cell_angle_alpha 99.82778951
_cell_angle_beta 105.65081576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.009864 | 3,727.814432 | 66.414185 |
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58,
6,
6,
35,
35
] | [
1,
1,
1
] | alex<agm002139857> | CeCBr | C2/m | Br-C-Ce | 6 | # generated using pymatgen
data_CeCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88804125
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_chemical_formula_structural ... | 0 | null | null | 0.007455 | 4,274.014387 | 32.109909 |
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83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-569791 | Pr3MnBi5 | P6_3/mcm | Bi-Mn-Pr | 18 | # generated using pymatgen
data_Pr3MnBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53015800
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53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003514625> | Y(GaI4)2 | C2/m | Ga-I-Y | 11 | # generated using pymatgen
data_Y(GaI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23746512
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_chemical_formula_structural ... | 0.078928 | null | null | -0 | 4,317.535986 | 3.284588 |
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1041222 | CaHoV2O6 | Pc | Ca-Ho-O-V | 20 | # generated using pymatgen
data_CaHoV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34993000
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_chemical_formula_structural ... | 0 | 1.0743 | null | 0.026262 | 2,397.197393 | 151.972687 |
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66,
66,
66,
66,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-570561 | Dy2MgSi2 | P4/mbm | Dy-Mg-Si | 10 | # generated using pymatgen
data_Dy2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22644500
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_chemical_formula_structural ... | 0 | 0 | null | -0.000086 | 2,653.23595 | 64.952499 |
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66,
66,
66,
66,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002221682> | DyMgSi | Pnma | Dy-Mg-Si | 12 | # generated using pymatgen
data_DyMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22470099
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_chemical_formula_structural ... | 0.093908 | null | null | 0.000004 | 2,531.466026 | 60.956959 |
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12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002161289> | DyMgSi2 | I4_1/amd | Dy-Mg-Si | 16 | # generated using pymatgen
data_DyMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16326223
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_chemical_formula_structural ... | 0.062325 | null | null | 0.00008 | 2,354.444472 | 71.394791 |
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69,
14,
14,
46,
46
] | [
1,
1,
1
] | mp-571485 | Tm(SiPd)2 | I4/mmm | Pd-Si-Tm | 5 | # generated using pymatgen
data_Tm(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13173800
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_cell_angle_beta 110.94029700
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.000003 | 5,212.037942 | 126.945526 |
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69,
69,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002316164> | Tm(SiPd)2 | P4/nmm | Pd-Si-Tm | 10 | # generated using pymatgen
data_Tm(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15545738
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_cell_angle_gamma 90.00000000
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_chemical_formula_structural... | 0.065307 | null | null | 0.000204 | 5,212.037942 | 126.523148 |
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46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003334268> | Tm2Si4Pd3 | Cmce | Pd-Si-Tm | 18 | # generated using pymatgen
data_Tm2Si4Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59474387
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.08828 | null | null | -0.000088 | 4,826.45467 | 119.905807 |
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69,
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14,
14,
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14,
46,
46
] | [
1,
1,
1
] | alex<agm003338211> | Tm3(Si2Pd)2 | C2/m | Pd-Si-Tm | 9 | # generated using pymatgen
data_Tm3(Si2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21914367
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_cell_angle_alpha 106.55985110
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.31645353
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.028312 | null | null | 0 | 4,069.967198 | 98.563316 |
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69,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002317590> | TmSiPd2 | P6_3/mmc | Pd-Si-Tm | 8 | # generated using pymatgen
data_TmSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28413238
_cell_length_b 4.28413238
_cell_length_c 8.99826224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099406 | null | null | 0.000026 | 5,500.666438 | 111.462357 |
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69,
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14,
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46,
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46,
46
] | [
1,
1,
1
] | alex<agm002242191> | TmSiPd2 | Cmcm | Pd-Si-Tm | 8 | # generated using pymatgen
data_TmSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84397494
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 110.73723378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02867 | null | null | -0.000219 | 5,500.666438 | 121.636635 |
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] | [
1,
1,
1
] | alex<agm003534951> | Tm(SiPd4)2 | C2/m | Pd-Si-Tm | 11 | # generated using pymatgen
data_Tm(SiPd4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49495214
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.073278 | null | null | -0 | 6,865.755607 | 146.095581 |
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8,
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8
] | [
1,
1,
1
] | alex<agm004953841> | CaHo2VO6 | P1 | Ca-Ho-O-V | 10 | # generated using pymatgen
data_CaHo2VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56779755
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_cell_angle_gamma 119.65862556
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.080093 | null | null | 0.007498 | 2,522.622296 | 125.374886 |
[
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69,
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14,
14,
14,
14,
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14,
46,
46
] | [
1,
1,
1
] | alex<agm002356764> | Tm2Si3Pd | Fmmm | Pd-Si-Tm | 12 | # generated using pymatgen
data_Tm2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67631849
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0 | 3,751.826055 | 85.283157 |
[
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... | [
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69,
69,
14,
14,
14,
14,
46,
46
] | [
1,
1,
1
] | alex<agm002240490> | TmSi2Pd | Cmcm | Pd-Si-Tm | 8 | # generated using pymatgen
data_TmSi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94114768
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_cell_angle_alpha 102.25000451
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0399 | null | null | -0.000041 | 4,317.098694 | 103.868996 |
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14,
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14,
14,
14,
14,
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003617121> | TmSi2Pd | Pnma | Pd-Si-Tm | 16 | # generated using pymatgen
data_TmSi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05274959
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012888 | null | null | 0 | 4,317.098694 | 107.390541 |
[
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0,
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69,
69,
14,
14,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003309594> | Tm2Si2Pd3 | C2/m | Pd-Si-Tm | 7 | # generated using pymatgen
data_Tm2Si2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85079876
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.056209 | null | null | -0.000225 | 5,127.780844 | 113.651672 |
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14,
14,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003475367> | TmSi2Pd5 | Immm | Pd-Si-Tm | 8 | # generated using pymatgen
data_TmSi2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84981196
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_cell_angle_alpha 67.21546550
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08178 | null | null | 0.000005 | 6,387.524791 | 136.258667 |
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57,
57,
75,
75,
75,
75,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-612861 | La(ReSi)2 | Imma | La-Re-Si | 10 | # generated using pymatgen
data_La(ReSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17157963
_cell_length_b 4.25823938
_cell_length_c 10.93353469
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0 | null | null | 3,023.388493 | 135.184921 |
[
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] | [
57,
57,
75,
75,
14,
14
] | [
1,
1,
1
] | alex<agm002241919> | LaReSi | P4/nmm | La-Re-Si | 6 | # generated using pymatgen
data_LaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12138071
_cell_length_b 4.12138071
_cell_length_c 7.59886868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089427 | null | null | -0.000031 | 3,038.453355 | 110.840195 |
[
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] | [
57,
57,
75,
75,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002240301> | LaReSi2 | P2_1/m | La-Re-Si | 8 | # generated using pymatgen
data_LaReSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97048492
_cell_length_b 4.74045776
_cell_length_c 8.52231551
_cell_angle_alpha 100.63538637
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026249 | null | null | 0.000271 | 2,888.300028 | 94.820572 |
[
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75,
75,
75,
75,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003619916> | LaReSi2 | Pnma | La-Re-Si | 16 | # generated using pymatgen
data_LaReSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05765336
_cell_length_b 7.40508873
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054166 | null | null | 0 | 2,888.300028 | 106.954567 |
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] | [
57,
75,
75,
75,
75,
14,
14
] | [
1,
1,
1
] | alex<agm002186269> | La(Re2Si)2 | Cmmm | La-Re-Si | 7 | # generated using pymatgen
data_La(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15804182
_cell_length_b 4.19607124
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_cell_angle_alpha 106.51414474
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.000165 | 3,132.988991 | 189.001358 |
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4.11502278677... | [
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004889864> | CaHoV2O8 | I-4m2 | Ca-Ho-O-V | 12 | # generated using pymatgen
data_CaHoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06724689
_cell_length_b 6.06724689
_cell_length_c 6.06724689
_cell_angle_alpha 106.20736857
_cell_angle_beta 106.20736857
_cell_angle_gamma 116.21691943
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.080409 | null | null | 0.005877 | 2,257.602264 | 65.987251 |
[
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1.5526120516511521,
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... | [
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] | [
68,
68,
68,
47,
47,
47,
32,
32,
32
] | [
1,
1,
1
] | mp-570026 | ErAgGe | P-62m | Ag-Er-Ge | 9 | # generated using pymatgen
data_ErAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19799800
_cell_length_b 7.13425246
_cell_length_c 7.13425246
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000001 | 2,322.054466 | 66.326088 |
[
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0.413617262804929,
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] | [
68,
68,
47,
47,
32,
32
] | [
1,
1,
1
] | alex<agm002152367> | ErAgGe | P6_3mc | Ag-Er-Ge | 6 | # generated using pymatgen
data_ErAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49079950
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_cell_length_c 7.20869760
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088738 | null | null | -0.000004 | 2,322.054466 | 69.101967 |
[
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] | [
55,
55,
11,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-580589 | Cs2NaErCl6 | Fm-3m | Cl-Cs-Er-Na | 10 | # generated using pymatgen
data_Cs2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68833385
_cell_length_b 7.68833385
_cell_length_c 7.68833385
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 5.3424 | null | -0 | 3,654.338812 | 16.874718 |
[
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4.048219886277154,
12.278311723606054,
5.7731123400838165,
2.5986503728098524,
10.072055357644... | [
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6.018503523706568,
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] | [
55,
11,
11,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004962962> | CsNa2ErCl6 | R3 | Cl-Cs-Er-Na | 10 | # generated using pymatgen
data_CsNa2ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28468724
_cell_length_b 7.28468724
_cell_length_c 7.90333327
_cell_angle_alpha 62.55727445
_cell_angle_beta 62.55727445
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.026752 | null | null | 0.00001 | 2,966.747442 | 12.031443 |
[
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3.997474173937005e-16,
4.4352259240061... | [
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] | [
55,
11,
68,
68,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004914990> | CsNaEr2Cl8 | P2/m | Cl-Cs-Er-Na | 12 | # generated using pymatgen
data_CsNaEr2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80880152
_cell_length_b 7.17284515
_cell_length_c 8.29142025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.08938132
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.072519 | null | null | 0.000035 | 2,934.444667 | 14.334658 |
[
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0,
0,
0,
5.113238595,
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... | [
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68,
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17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005068239> | CsNaErCl5 | C2/c | Cl-Cs-Er-Na | 16 | # generated using pymatgen
data_CsNaErCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90854916
_cell_length_b 7.90854916
_cell_length_c 10.22647719
_cell_angle_alpha 101.61018419
_cell_angle_beta 101.61018419
_cell_angle_gamma 109.88569842
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.023546 | null | null | -0 | 3,183.986403 | 14.737078 |
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0,
4.488077485,
5.6260663... | [
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29,
53,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004678385> | Cs3Cu2ICl9 | P-3m1 | Cl-Cs-Cu-I | 15 | # generated using pymatgen
data_Cs3Cu2ICl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31183525
_cell_length_b 7.31183525
_cell_length_c 8.97615497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.08089 | null | null | 0.000034 | 3,777.24997 | 14.422963 |
[
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2.309145502453818,
2.116570656009937,
4.615098942569806,
2.397380... | [
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] | [
55,
29,
53,
53,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004972237> | CsCu(ICl3)2 | P-1 | Cl-Cs-Cu-I | 10 | # generated using pymatgen
data_CsCu(ICl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60647487
_cell_length_b 8.21120125
_cell_length_c 8.97092283
_cell_angle_alpha 109.00149693
_cell_angle_beta 90.95213318
_cell_angle_gamma 95.97418431
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.052657 | null | null | -0.000041 | 3,665.446194 | 4.975784 |
[
2.213211920217142,
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8.7711100275,
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55,
68,
68,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-569107 | CsErZnTe3 | Cmcm | Cs-Er-Te-Zn | 12 | # generated using pymatgen
data_CsErZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42642384
_cell_length_b 8.95670634
_cell_length_c 11.69481337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.30603582
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.3865 | null | null | 4,430.852942 | 12.643927 |
[
3.38298796,
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5.8294... | [
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81,
81,
50,
33,
33,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-6023 | Tl2Sn(AsS3)2 | P-3 | As-S-Sn-Tl | 11 | # generated using pymatgen
data_Tl2Sn(AsS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76597592
_cell_length_b 6.76597592
_cell_length_c 7.49110700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0.9789 | null | -0 | 4,183.788317 | 24.56638 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1043124 | CaFe4(CuO4)3 | Im-3 | Ca-Cu-Fe-O | 20 | # generated using pymatgen
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42423057
_cell_length_b 6.44646904
_cell_length_c 6.44646904
_cell_angle_alpha 109.54099639
_cell_angle_beta 109.40135443
_cell_angle_gamma 109.40135443
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.037631 | 0 | null | -0.043745 | 1,168.264177 | 181.88179 |
[
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2.... | [
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] | [
58,
58,
83,
83,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | mp-610469 | CeBiS2O | P4/nmm | Bi-Ce-O-S | 10 | # generated using pymatgen
data_CeBiS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00915026
_cell_length_b 4.00915026
_cell_length_c 13.76637182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026879 | 0 | null | null | 4,101.271871 | 51.268238 |
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0,
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7.4620805195778805,
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1.37408141042211... | [
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] | [
58,
83,
83,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173699> | CeBi2SO4 | P4/mmm | Bi-Ce-O-S | 8 | # generated using pymatgen
data_CeBi2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87263594
_cell_length_b 3.87263594
_cell_length_c 8.83616193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024147 | null | null | 0.000622 | 4,595.638483 | 98.877594 |
[
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2.106428315335729,
3.7412793,
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8.346329451410941... | [
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14.9651172
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56,
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47,
50,
50,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004777276> | BaAg(SnSe2)2 | Cmcm | Ag-Ba-Se-Sn | 16 | # generated using pymatgen
data_BaAg(SnSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39315210
_cell_length_b 7.28592850
_cell_length_c 14.96511720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.54663523
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.077341 | null | null | 0.000095 | 1,812.043531 | 37.673038 |
[
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5.860605923234994,
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3.9806667446994077,
8.222641048453665,
3.2008163320641927,
2.9522999423049385,
7.685513809441717,
7.806342205379266... | [
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2.2043719906067487,
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9.210910388473707,
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50,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004979159> | BaAg(SnSe3)2 | C2/c | Ag-Ba-Se-Sn | 20 | # generated using pymatgen
data_BaAg(SnSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27153622
_cell_length_b 9.71725265
_cell_length_c 9.71725265
_cell_angle_alpha 79.32330510
_cell_angle_beta 72.35305412
_cell_angle_gamma 72.35305412
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.080247 | null | null | 0.000014 | 1,826.567209 | 20.59078 |
[
1.9667414999999997,
1.9667415,
2.408563682725264e-16,
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] | [
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2.408563682725264e-16,
0,
0,
5.664335
] | [
12,
17,
17
] | [
1,
1,
1
] | mp-570922 | MgCl2 | P-4m2 | Cl-Mg | 3 | # generated using pymatgen
data_MgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93348300
_cell_length_b 3.93348300
_cell_length_c 5.66433500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.083112 | 4.8767 | 3.769216 | -0.000003 | 1,244.724874 | 10.870628 |
[
0,
0,
0,
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2.1228189923370855,
1.3713520306520013,
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] | [
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3.184228488505628,
2.251409259567671e-16,
0,
0,
6.415652
] | [
12,
17,
17
] | [
1,
1,
1
] | mp-570259 | MgCl2 | P-3m1 | Cl-Mg | 3 | # generated using pymatgen
data_MgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67683035
_cell_length_b 3.67683035
_cell_length_c 6.41565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 5.5753 | 10.331559 | 0 | 1,244.724874 | 9.141058 |
[
0,
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4.211123361501274,
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1.8637866749999998,
4.713155453498726,
4.9546219962666935,
1.863786675,
1.2363637565012742,
1... | [
3.72757335,
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0,
0,
6.06924028
] | [
12,
12,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003203119> | MgCl2 | Pnnm | Cl-Mg | 6 | # generated using pymatgen
data_MgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72757335
_cell_length_b 5.94951921
_cell_length_c 6.06924028
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.074214 | null | null | -0 | 1,244.724874 | 26.684689 |
[
0,
0,
0,
3.744742752001141,
2.1699979889216037,
5.532671544706967,
1.7340549103405538,
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1.5326831995663481
] | [
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3.1748455625253693,
0.24758815213665739,
0,
0,
6.57017844
] | [
12,
17,
17
] | [
1,
1,
1
] | alex<agm002160356> | MgCl2 | C2/m | Cl-Mg | 3 | # generated using pymatgen
data_MgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66764263
_cell_length_b 3.66764263
_cell_length_c 6.57017844
_cell_angle_alpha 86.12924322
_cell_angle_beta 86.12924322
_cell_angle_gamma 60.03132396
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.03141 | null | null | 0 | 1,244.724874 | 9.39632 |
[
0.663708926810055,
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2.8875857241376375,
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1.7302324102598652,
5.282099395261209,
2.0528874770519727,
5.9473271413103665,
1.8495480365149997,
1.9905649224141115,
1.5923409600478304,
1.5426718925... | [
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0,
0,
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] | [
12,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003196774> | MgCl5 | Cm | Cl-Mg | 6 | # generated using pymatgen
data_MgCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28742794
_cell_length_b 7.39157104
_cell_length_c 8.25886876
_cell_angle_alpha 102.10008715
_cell_angle_beta 101.47989721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049186 | null | null | 0.000224 | 1,379.421541 | 4.381337 |
[
0.6634053127812614,
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1.4648465347762982,
5.423772508948602,
1.7748041409715432,
6.2136385538759615,
0.544092924598785,
2.0222854387553224,
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1.7323636885... | [
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-2.354952580979591,
0,
0,
7.977551939883494
] | [
12,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003273389> | MgCl5 | Cm | Cl-Mg | 6 | # generated using pymatgen
data_MgCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25316524
_cell_length_b 7.78803340
_cell_length_c 7.97755194
_cell_angle_alpha 107.60066201
_cell_angle_beta 101.76481861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046504 | null | null | -0 | 1,379.421541 | 4.207653 |
[
-2.2535347371052756e-8,
3.6944865287108324,
2.8809642350000004,
2.2694580428623614,
3.892814168296192,
8.642892705000001,
0,
0,
0,
0,
0,
5.76192847,
2.2694579973256506,
0.4693963242860714,
2.880964235,
2.3001362986833358e-8,
7.117904372720953,
8.642892705000001,
-2.24578875095652... | [
4.53891604,
0,
2.77928449999229e-16,
-2.2694580196729865,
7.5873006970070245,
4.849260033930298e-16,
0,
0,
11.52385694
] | [
56,
56,
39,
39,
47,
47,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-10337 | BaYAgTe3 | Cmcm | Ag-Ba-Te-Y | 12 | # generated using pymatgen
data_BaYAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53891604
_cell_length_b 7.91944263
_cell_length_c 11.52385694
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.65259214
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.000641 | 0.7675 | null | 0.000038 | 3,590.094881 | 29.938236 |
[
2.3806931761374472,
0.3087305443226128,
3.5482479275509986,
-0.7799619201703814,
5.8731070755865975,
-0.5944159820342628,
2.4421367634486577,
1.6529846405658366,
5.550124194054733,
-0.6246408302807158,
5.177799862650876,
3.2168152988998777,
0.6716003068209961,
1.3717330315413407,
2.11625... | [
3.3021902787219934,
0,
-0.12911140490467235,
-1.3736327506032229,
6.581244952055947,
-0.8897981328128963,
0,
0,
8.89182677
] | [
12,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003272120> | MgCl5 | P1 | Cl-Mg | 6 | # generated using pymatgen
data_MgCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30471336
_cell_length_b 6.78169542
_cell_length_c 8.89182677
_cell_angle_alpha 97.53927950
_cell_angle_beta 92.23905101
_cell_angle_gamma 101.37732293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029307 | null | null | 0.00031 | 1,379.421541 | 4.952466 |
[
2.9409536558043334,
4.96503465,
-1.188305772485485,
2.940953655804334,
1.65501155,
-1.1883057724854853,
2.015536767947543,
0,
2.665187781701378,
1.3285128187823005,
0,
6.691982882877978,
4.553394492826367,
0,
-0.6016835978489488,
3.866370543661125,
0,
3.425111503327651,
3.6932693... | [
5.881907311608668,
0,
-2.3766115449709706,
-4.0536091945187994e-16,
6.6200462,
4.0536091945187994e-16,
0,
0,
8.46691083
] | [
12,
12,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002287561> | MgCl4 | Cccm | Cl-Mg | 10 | # generated using pymatgen
data_MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34390385
_cell_length_b 6.62004620
_cell_length_c 8.46691083
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.00139622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 1,353.687461 | 5.174082 |
[
-1.2553811027752694e-15,
2.9091516126322543,
7.606919140923,
2.5193991999999996,
1.4545758063161274,
0.488191859077001,
2.5193991999999996,
1.4545758063161274,
3.5593636409230007,
-1.2553811027752694e-15,
2.9091516126322543,
4.535747359077,
0,
0,
0,
0,
0,
4.0475555,
1.27614875737... | [
5.0387984,
0,
1.4273754166303203e-15,
-2.519399200000002,
4.363727418948383,
3.0853741660544026e-16,
0,
0,
8.095111
] | [
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24
] | [
1,
1,
1
] | mp-569624 | HfCr2 | P6_3/mmc | Cr-Hf | 12 | # generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03879840
_cell_length_b 5.03879840
_cell_length_c 8.09511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019969 | 0 | 189.578496 | -0.000009 | 3,152.205767 | 182.316971 |
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