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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
0,
0,
0,
0.784109460091307,
2.6288630374516218,
3.8611088000077345,
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59,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003740038> | PrAlGa4 | Immm | Al-Ga-Pr | 6 | # generated using pymatgen
data_PrAlGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33699914
_cell_length_b 5.81022469
_cell_length_c 5.81022469
_cell_angle_alpha 70.78742942
_cell_angle_beta 68.08557953
_cell_angle_gamma 68.08557953
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062256 | null | null | 0 | 2,224.10898 | 58.521286 |
[
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59,
59,
59,
59,
13,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003554393> | Pr4AlGa3 | Pmm2 | Al-Ga-Pr | 8 | # generated using pymatgen
data_Pr4AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19334039
_cell_length_b 4.51654127
_cell_length_c 11.50631144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.008983 | null | null | -0 | 2,715.31472 | 59.859055 |
[
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6.9543095449135635,
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7.269880370991416,
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1.5640342850864357,
1.0917191874999996,
6.060607344926226,
7.865770375504483,... | [
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8.51834383
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59,
13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002329335> | PrAlGa | Pnma | Al-Ga-Pr | 12 | # generated using pymatgen
data_PrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36687675
_cell_length_b 7.31243722
_cell_length_c 8.51834383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040535 | null | null | 0.001323 | 2,509.420738 | 69.041588 |
[
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0,
0,
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0,
0,
4.35514875
] | [
59,
13,
31
] | [
1,
1,
1
] | alex<agm001268113> | PrAlGa | P-6m2 | Al-Ga-Pr | 3 | # generated using pymatgen
data_PrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32325870
_cell_length_b 4.35514875
_cell_length_c 4.35514875
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000025 | 2,509.420738 | 80.460045 |
[
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0.7076063013333859,
6.3268786966106925,
3.005701991600918,
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5.8355971305478... | [
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1.1413871803169393,
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8.53037507
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59,
13,
13,
13,
13,
13,
13,
13,
13,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003376566> | Pr3Al8Ga3 | Immm | Al-Ga-Pr | 14 | # generated using pymatgen
data_Pr3Al8Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41281333
_cell_length_b 8.53037507
_cell_length_c 8.53037507
_cell_angle_alpha 73.02336404
_cell_angle_beta 75.00985210
_cell_angle_gamma 75.00985210
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.038279 | null | null | -0.000245 | 2,269.215667 | 71.584763 |
[
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2.4180000196366978,
3.0620360737056918,
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1.3414149376018347,
1.04905807478388,
5.10366938072... | [
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6.491523676654128,
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0,
8.655935987387723
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59,
59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003381588> | Pr3(AlGa)4 | Immm | Al-Ga-Pr | 11 | # generated using pymatgen
data_Pr3(AlGa)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40067458
_cell_length_b 7.18746276
_cell_length_c 8.65593599
_cell_angle_alpha 114.53036053
_cell_angle_beta 104.72617536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.073656 | null | null | -0 | 2,406.625295 | 66.928871 |
[
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2.9027020570857816,
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5.357892442663996,
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3.517839038537751,
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2.90397... | [
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0,
9.630462589993991
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59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
31
] | [
1,
1,
1
] | alex<agm003531063> | Pr8Al2Ga | C2/m | Al-Ga-Pr | 11 | # generated using pymatgen
data_Pr8Al2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20456482
_cell_length_b 7.43199397
_cell_length_c 9.63046259
_cell_angle_alpha 108.98220928
_cell_angle_beta 105.67698043
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.048274 | null | null | 0.000518 | 2,942.527287 | 54.924877 |
[
1.5688501876334178,
2.7078850873605615,
1.0787548075616015e-15,
1.5575638468630264,
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4.690194552366582,
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10.141683900000002,
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2.7144012773108193,
5.07084195,
3.129522370000001,
0.004721573542242325,
8.87627588296... | [
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1.7730430718294496e-15,
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0,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25,
30
] | [
1,
1,
1
] | mp-1028133 | Mg14MnZn | P-6m2 | Mg-Mn-Zn | 16 | # generated using pymatgen
data_Mg14MnZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25904474
_cell_length_b 6.25904474
_cell_length_c 10.14168390
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.084451 | 0 | null | 0.01291 | 853.855899 | 41.071621 |
[
0.11990315914083038,
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0.24121404145193623,
3.878226856497935,
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1.0694188466339114,
1.5061033131073496,
-1.4... | [
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5.094833043887114,
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0,
6.248778508875932
] | [
59,
59,
13,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003479042> | Pr2AlGa5 | I4mm | Al-Ga-Pr | 8 | # generated using pymatgen
data_Pr2AlGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22259997
_cell_length_b 6.22259997
_cell_length_c 6.24877851
_cell_angle_alpha 119.86151276
_cell_angle_beta 119.86151276
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.09179 | null | null | 0.000026 | 2,377.470829 | 70.509735 |
[
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3.790996723274318,
2.13432876,
0,
6.353907907293156,
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0,
1.295875142678304,
2.13432876,
2.20750503,
5.065428559914084,
2.13432876,
2.20750503,
2.538415129223434
] | [
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0,
2.613798884262139e-16,
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4.41501006,
2.703413969091182e-16,
0,
0,
7.62767667
] | [
59,
59,
13,
13,
13,
31
] | [
1,
1,
1
] | alex<agm003413129> | Pr2Al3Ga | Pmm2 | Al-Ga-Pr | 6 | # generated using pymatgen
data_Pr2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26865752
_cell_length_b 4.41501006
_cell_length_c 7.62767667
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015894 | null | null | 0.000032 | 2,513.499854 | 83.980621 |
[
2.846766844889754,
4.0090473717243285,
6.141024162358608,
3.6781040335721853,
1.4641204570670012,
2.924699312506936,
2.0154296562073224,
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2.078190079584727,
0,
0.5371586454391432,
1.200586509718318,
6.262495053963384,
3.932481517524537,
0.336567020... | [
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1.0743172908782863,
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8.018094743448657,
2.630351783838931,
0,
0,
8.57737925
] | [
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13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003376565> | Pr3Al3Ga8 | Immm | Al-Ga-Pr | 14 | # generated using pymatgen
data_Pr3Al3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29297725
_cell_length_b 8.57737925
_cell_length_c 8.57737925
_cell_angle_alpha 72.14184974
_cell_angle_beta 75.50769728
_cell_angle_gamma 75.50769728
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.018657 | null | null | -0.000291 | 2,309.267271 | 65.284096 |
[
0,
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0,
0,
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2.26781034,
5.03521601335152,
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2.1719492266484806,
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0,
5.03521601335152,
2.26781034,
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] | [
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0,
7.20716524
] | [
59,
13,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002252382> | PrAlGa5 | P4/mmm | Al-Ga-Pr | 7 | # generated using pymatgen
data_PrAlGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53562068
_cell_length_b 4.53562068
_cell_length_c 7.20716524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067813 | null | null | -0.000303 | 2,180.357446 | 64.472527 |
[
1.9006459999999998,
2.8318383333174415,
0.47718886587226483,
1.9006459999999996,
6.435713233589247,
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1.9006459999999998,
4.291190166252289,
5.220973041454322,
1.900646,
0.6873152659804823,
5.750001327486047,
-1.2753527784216604e-16,
2.082809148416687,
3.39555052408622... | [
3.801292,
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2.3276200402122206e-16,
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7.12302849956973,
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0,
8.26635577
] | [
62,
62,
62,
62,
12,
12,
12,
27,
27
] | [
1,
1,
1
] | mp-571606 | Sm4Mg3Co2 | P2/m | Co-Mg-Sm | 9 | # generated using pymatgen
data_Sm4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80129200
_cell_length_b 7.57186600
_cell_length_c 8.26635577
_cell_angle_alpha 109.82666856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0.000096 | 2,801.187624 | 45.385994 |
[
2.063179749101668,
1.2777003578230395,
2.340718718774097,
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3.7516873568982954,
3.808394953350168,
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3.2178102063112988,
0.4946743206484514,
0,
0,
0,
2.063179748726307,
1.8115775084100354,
5.654439351475813,
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0.7347056... | [
4.1263595,
0,
2.5266664769031366e-16,
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5.029387714721334,
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0,
0,
6.94845783
] | [
62,
62,
12,
12,
12,
27,
27
] | [
1,
1,
1
] | alex<agm003312496> | Sm2Mg3Co2 | C2/m | Co-Mg-Sm | 7 | # generated using pymatgen
data_Sm2Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12635950
_cell_length_b 5.49457938
_cell_length_c 6.94845783
_cell_angle_alpha 98.36499949
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.05482768
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.085409 | null | null | -0.000321 | 2,618.362388 | 64.541603 |
[
4.022866706179339,
3.3651020265251996,
7.059046442002526,
1.193590410795242,
1.380035249271852,
2.702651327914153,
0,
0,
0,
2.3619618475973154,
1.4412991472231946,
5.465136725572427,
2.8544952693772654,
3.3038381285738567,
4.296561044344251
] | [
3.96164380962083,
0,
1.6697609001884597,
1.254813307353751,
4.745137275797052,
2.5573950197282187,
0,
0,
5.53454185
] | [
62,
62,
12,
27,
27
] | [
1,
1,
1
] | alex<agm002286804> | Sm2MgCo2 | Immm | Co-Mg-Sm | 5 | # generated using pymatgen
data_Sm2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29915377
_cell_length_b 5.53454185
_cell_length_c 5.53454185
_cell_angle_alpha 62.47866320
_cell_angle_beta 67.14546071
_cell_angle_gamma 67.14546071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038994 | null | null | 0.000022 | 2,850.86543 | 71.022446 |
[
3.5917382341723663,
1.4237437167706268,
0.7643289946892622,
0.8172512207283624,
3.421153770431137,
1.8564282047987384,
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3.421153770431137,
5.764450054798738,
1.9572358518579334,
1.4237437167706268,
4.672350844689262,
0.7042016635542896,
0,
1.954010925,
4.84477247644... | [
5.54897414,
0,
3.3977667095512185e-16,
-2.774487067413705,
4.844897487201764,
-1.2872646505119996,
0,
0,
7.8160437
] | [
62,
62,
62,
62,
12,
12,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm003396354> | Sm2MgCo2 | C2/c | Co-Mg-Sm | 10 | # generated using pymatgen
data_Sm2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54897414
_cell_length_b 5.72956023
_cell_length_c 7.81604370
_cell_angle_alpha 102.98351842
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.96274638
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.05086 | null | null | -0.000001 | 2,850.86543 | 75.130104 |
[
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1,
1,
1
] | alex<agm002220300> | Sm2MgCo2 | P4/mbm | Co-Mg-Sm | 10 | # generated using pymatgen
data_Sm2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02642126
_cell_length_b 7.22266698
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07679 | null | null | 0.007803 | 2,850.86543 | 75.962608 |
[
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27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002220321> | SmMgCo4 | F-43m | Co-Mg-Sm | 6 | # generated using pymatgen
data_SmMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00931623
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_chemical_formula_structural ... | 0.014271 | null | null | 0.053369 | 2,716.259835 | 125.725227 |
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30,
30,
30,
30
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1,
1,
1
] | alex<agm003199895> | MgMnZn4 | F-43m | Mg-Mn-Zn | 6 | # generated using pymatgen
data_MgMnZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08602864
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_chemical_formula_structural ... | 0.079973 | null | null | 0.036664 | 1,784.062089 | 70.869904 |
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62,
62,
62,
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12,
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27,
27
] | [
1,
1,
1
] | alex<agm003619439> | Sm2MgCo | C2/m | Co-Mg-Sm | 8 | # generated using pymatgen
data_Sm2MgCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78936830
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_chemical_formula_structural ... | 0.064663 | null | null | 0.000077 | 2,874.021549 | 51.790356 |
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53,
53
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1,
1,
1
] | alex<agm002258105> | Ce2C2I | C2/c | C-Ce-I | 10 | # generated using pymatgen
data_Ce2C2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23978801
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_chemical_formula_structural ... | 0 | null | null | 0.009133 | 3,455.512376 | 57.006123 |
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58,
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6,
53,
53
] | [
1,
1,
1
] | alex<agm003608346> | CeCI | C2/m | C-Ce-I | 6 | # generated using pymatgen
data_CeCI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97873789
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53,
53,
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53,
53
] | [
1,
1,
1
] | alex<agm003360139> | Ce4C2I5 | Immm | C-Ce-I | 11 | # generated using pymatgen
data_Ce4C2I5
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_cell_length_a 4.06984157
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_chemical_formula_structura... | 0.007541 | null | null | 0.012226 | 3,933.655368 | 16.297426 |
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58,
27,
27,
27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm003460129> | Ce4Co2P | I-42d | Ce-Co-P | 14 | # generated using pymatgen
data_Ce4Co2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37063288
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_chemical_formula_structura... | 0.06077 | null | null | 0.006735 | 3,120.866885 | 83.807861 |
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15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm003686569> | Ce(Co2P)6 | R-3m | Ce-Co-P | 19 | # generated using pymatgen
data_Ce(Co2P)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42010503
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.096902 | null | null | 0.020492 | 3,185.95578 | 183.545166 |
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27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm003381112> | Ce3(CoP)4 | Immm | Ce-Co-P | 11 | # generated using pymatgen
data_Ce3(CoP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88921744
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_symmetry_Int_Tables_number 1
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58,
58,
58,
58,
58,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002306059> | Ce6CoP2 | P-62m | Ce-Co-P | 9 | # generated using pymatgen
data_Ce6CoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69694340
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019871 | null | null | 0.008429 | 3,204.33049 | 85.102959 |
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27,
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] | [
1,
1,
1
] | alex<agm003620472> | CeCoP2 | I-4m2 | Ce-Co-P | 4 | # generated using pymatgen
data_CeCoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91872845
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_cell_angle_alpha 111.87582594
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062445 | null | null | 0.00343 | 3,484.37943 | 105.227219 |
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] | [
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27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002349864> | CeCoP | P6_3/mmc | Ce-Co-P | 6 | # generated using pymatgen
data_CeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95463423
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000022 | 3,266.827896 | 115.419449 |
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] | [
11,
11,
25,
25,
7,
7
] | [
1,
1,
1
] | mp-1245558 | NaMnN | P6_3mc | Mn-N-Na | 6 | # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03944925
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096879 | 0 | null | null | 1,276.851426 | 83.600182 |
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] | [
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27,
15
] | [
1,
1,
1
] | alex<agm002232813> | CeCoP | P-6m2 | Ce-Co-P | 3 | # generated using pymatgen
data_CeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82185748
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024558 | null | null | 0.000248 | 3,266.827896 | 114.466438 |
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] | [
58,
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27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002305362> | CeCoP | I4_1md | Ce-Co-P | 6 | # generated using pymatgen
data_CeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90799260
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003511 | null | null | -0.000006 | 3,266.827896 | 110.384224 |
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0,
7.85872884
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58,
58,
58,
58,
27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002178297> | Ce2CoP | P2_1/m | Ce-Co-P | 8 | # generated using pymatgen
data_Ce2CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80948019
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_cell_length_c 7.85872884
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_chemical_formula_structural ... | 0.076613 | null | null | 0.000299 | 3,203.675242 | 87.451752 |
[
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39,
39,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-5971 | YBPt2 | P6_222 | B-Pt-Y | 12 | # generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35950585
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78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002201130> | YBPt2 | P6_422 | B-Pt-Y | 12 | # generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36565087
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_chemical_formula_structural ... | 0.000084 | null | null | -0 | 7,763.673463 | 134.215485 |
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39,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002362051> | Y2BPt6 | R-3m | B-Pt-Y | 9 | # generated using pymatgen
data_Y2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82892005
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_chemical_formula_structural ... | 0 | null | null | 0.000083 | 8,193.142567 | 151.836365 |
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39,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003506097> | Y2BPt6 | P-3m1 | B-Pt-Y | 9 | # generated using pymatgen
data_Y2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16664223
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39,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002256363> | Y2BPt6 | Fm-3m | B-Pt-Y | 9 | # generated using pymatgen
data_Y2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96872214
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003589425> | Y(BPt3)4 | Im-3 | B-Pt-Y | 17 | # generated using pymatgen
data_Y(BPt3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90328631
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_cell_angle_beta 109.47122063
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0.18411249608019836,
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] | [
39,
39,
5,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003468989> | Y2BPt5 | Cm | B-Pt-Y | 8 | # generated using pymatgen
data_Y2BPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76581215
_cell_length_b 5.77363370
_cell_length_c 5.87643612
_cell_angle_alpha 115.49792443
_cell_angle_beta 119.37920327
_cell_angle_gamma 90.00000000
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_chemical_formula_structural ... | 0.059643 | null | null | 0.00004 | 8,041.160707 | 135.181061 |
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] | [
37,
29,
29,
29,
29,
16,
16,
16
] | [
1,
1,
1
] | mp-1025519 | RbCu4S3 | P4/mmm | Cu-Rb-S | 8 | # generated using pymatgen
data_RbCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91203900
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043674 | 0 | null | -0.000021 | 2,272.077712 | 51.163223 |
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0.7964451446184518,
4.725948424503... | [
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39,
39,
5,
5,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002255740> | Y3B2Pt7 | C2/m | B-Pt-Y | 12 | # generated using pymatgen
data_Y3B2Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49479665
_cell_length_b 5.49479665
_cell_length_c 8.30027681
_cell_angle_alpha 71.23566098
_cell_angle_beta 71.23566098
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093245 | null | null | 0 | 7,958.97041 | 166.720917 |
[
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] | [
57,
57,
15,
35,
35
] | [
1,
1,
1
] | mp-570988 | La2PBr2 | P-3m1 | Br-La-P | 5 | # generated using pymatgen
data_La2PBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27000945
_cell_length_b 4.27000945
_cell_length_c 10.76125907
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | null | 4,528.144146 | 15.390484 |
[
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3.1276295... | [
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] | [
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57,
57,
15,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003655743> | La4PBr5 | C2/m | Br-La-P | 10 | # generated using pymatgen
data_La4PBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21211700
_cell_length_b 8.75908940
_cell_length_c 9.71883431
_cell_angle_alpha 103.52856239
_cell_angle_beta 102.51520384
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0.000003 | 4,702.371422 | 17.087805 |
[
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2.317362335835111,
3.879139368072753,
0.2799146762542077,
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1.34572995106... | [
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0,
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] | [
57,
57,
15,
15,
35,
35
] | [
1,
1,
1
] | alex<agm003607929> | LaPBr | C2/m | Br-La-P | 6 | # generated using pymatgen
data_LaPBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61121908
_cell_length_b 4.61121908
_cell_length_c 11.10767456
_cell_angle_alpha 93.94234305
_cell_angle_beta 99.64417229
_cell_angle_gamma 115.52066187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072836 | null | null | -0 | 4,563.599943 | 19.680025 |
[
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1.1873381657744748,
0.7397115510981588,
2.9597036363811298,
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] | [
57,
57,
15,
35
] | [
1,
1,
1
] | alex<agm005105109> | La2PBr | R3m | Br-La-P | 4 | # generated using pymatgen
data_La2PBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17492542
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_cell_length_c 8.08658201
_cell_angle_alpha 75.04033063
_cell_angle_beta 75.04033063
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025881 | null | null | 0.000033 | 4,040.554027 | 38.381447 |
[
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1.8180518578241047,
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0,
7.7787338
] | [
57,
57,
15,
35
] | [
1,
1,
1
] | alex<agm002305287> | La2PBr | R-3m | Br-La-P | 4 | # generated using pymatgen
data_La2PBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25639997
_cell_length_b 4.25639997
_cell_length_c 7.77873380
_cell_angle_alpha 74.12187093
_cell_angle_beta 74.12187093
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000041 | 4,040.554027 | 40.411751 |
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0.2664273049051144,
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] | [
57,
26,
26,
15,
15
] | [
1,
1,
1
] | mp-6956 | La(FeP)2 | I4/mmm | Fe-La-P | 5 | # generated using pymatgen
data_La(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81866600
_cell_length_b 3.81866600
_cell_length_c 6.09192326
_cell_angle_alpha 108.26548084
_cell_angle_beta 108.26548084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | 0.000036 | 2,888.899597 | 115.944527 |
[
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1.149272828427511... | [
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3.84520441,
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0,
0,
10.93237791
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19,
19,
27,
27,
33,
33
] | [
1,
1,
1
] | alex<agm003270449> | KCoAs | P2_1/m | As-Co-K | 6 | # generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83899082
_cell_length_b 3.84520441
_cell_length_c 10.93237791
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.74648377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019154 | null | null | 0.000208 | 4,280.430983 | 34.027225 |
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27,
27,
33,
33
] | [
1,
1,
1
] | alex<agm003270457> | KCoAs | P4/nmm | As-Co-K | 6 | # generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84253734
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_chemical_formula_structural ... | 0.016737 | null | null | 0.000226 | 4,280.430983 | 29.849379 |
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27,
27,
33,
33
] | [
1,
1,
1
] | alex<agm003270453> | KCoAs | P2_1/m | As-Co-K | 6 | # generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84417663
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_chemical_formula_structural ... | 0.016738 | null | null | 0.000208 | 4,280.430983 | 30.819483 |
[
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0,
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] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1094901 | MgCd2 | C2/m | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19058600
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_chemical_formula_structural ... | 0.039545 | 0 | null | 0.000002 | 1,221.951454 | 43.052128 |
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37,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-10985 | RbCu3S2 | C2/m | Cu-Rb-S | 12 | # generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90850524
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_chemical_formula_structural... | 0.077592 | 0.4676 | 42.686272 | null | 2,536.164037 | 46.478291 |
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19,
27,
27,
33,
33
] | [
1,
1,
1
] | alex<agm003270452> | KCoAs | C2/m | As-Co-K | 6 | # generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84156441
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_chemical_formula_structural ... | 0.016731 | null | null | 0.000213 | 4,280.430983 | 30.462311 |
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53,
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-606510 | CsTaI6 | C2/c | Cs-I-Ta | 16 | # generated using pymatgen
data_CsTaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52025057
_cell_length_b 7.91590824
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_chemical_formula_structural ... | 0 | 1.1099 | null | null | 4,948.320921 | 4.964895 |
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55,
73,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003770656> | CsTaI6 | R-3m | Cs-I-Ta | 8 | # generated using pymatgen
data_CsTaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46154748
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_cell_length_c 7.53555435
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.014258 | null | null | 0 | 4,948.320921 | 6.065148 |
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55,
55,
73,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154685> | Cs2TaI6 | Fm-3m | Cs-I-Ta | 9 | # generated using pymatgen
data_Cs2TaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36963296
_cell_length_b 8.36963296
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_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00139 | null | null | 0.002413 | 5,064.010003 | 7.733392 |
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0,
0,
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] | [
60,
27,
27,
33,
33
] | [
1,
1,
1
] | mp-571382 | Nd(CoAs)2 | I4/mmm | As-Co-Nd | 5 | # generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05345000
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_cell_angle_alpha 110.14870748
_cell_angle_beta 110.14870748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.005046 | 0 | null | 0.018657 | 3,312.919008 | 105.924583 |
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] | [
60,
60,
27,
27,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002205382> | Nd(CoAs)2 | P4/nmm | As-Co-Nd | 10 | # generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16659765
_cell_length_b 4.16659765
_cell_length_c 9.47961524
_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 | 0.007596 | 3,312.919008 | 119.617844 |
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60,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002263572> | Nd(Co3As2)2 | P-6m2 | As-Co-Nd | 11 | # generated using pymatgen
data_Nd(Co3As2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72980979
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.020415 | null | null | 0.000021 | 3,260.844712 | 161.8069 |
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1.96274802999... | [
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] | [
60,
60,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002370218> | NdCoAs2 | P4/nmm | As-Co-Nd | 8 | # generated using pymatgen
data_NdCoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92549606
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06361 | null | null | 0.000005 | 3,415.240236 | 89.660088 |
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33,
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33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm003590844> | Nd(CoAs3)4 | Im-3 | As-Co-Nd | 17 | # generated using pymatgen
data_Nd(CoAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26894606
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_cell_angle_alpha 109.47122063
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.084093 | null | null | 0.003113 | 3,658.906315 | 102.208366 |
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13.033094959642... | [
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15,
15,
15
] | [
1,
1,
1
] | mp-569532 | TiCu2P | I4_1/amd | Cu-P-Ti | 16 | # generated using pymatgen
data_TiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51704491
_cell_length_b 3.51704491
_cell_length_c 16.90597552
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022125 | 0 | null | null | 2,064.709773 | 163.255554 |
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37,
29,
29,
29,
16,
16
] | [
1,
1,
1
] | alex<agm002181543> | RbCu3S2 | P-3m1 | Cu-Rb-S | 6 | # generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31591750
_cell_length_b 5.31591750
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000019 | 2,536.164037 | 31.971043 |
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0,
0,
5.814908960320695
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71,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | mp-6544 | LuNi2B2C | I4/mmm | B-C-Lu-Ni | 6 | # generated using pymatgen
data_LuNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46601600
_cell_length_b 3.46601600
_cell_length_c 5.81490896
_cell_angle_alpha 107.33922253
_cell_angle_beta 107.33922253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0.000025 | 2,355.089091 | 192.648331 |
[
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3.095653... | [
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32,
32,
82,
82,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-608014 | K2Ge2Pb2O7 | P-3 | Ge-K-O-Pb | 13 | # generated using pymatgen
data_K2Ge2Pb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88560213
_cell_length_b 5.88560213
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 3.1648 | null | 0 | 2,188.326201 | 32.145405 |
[
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81,
81,
48,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-568890 | Tl2CdGeTe4 | I-42m | Cd-Ge-Te-Tl | 8 | # generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07341712
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_cell_length_c 7.07341712
_cell_angle_alpha 104.95391532
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_cell_angle_gamma 118.94147096
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.002644 | 0.4596 | null | -0 | 4,928.46084 | 20.806911 |
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52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004785319> | Tl2CdGeTe4 | Pmn2_1 | Cd-Ge-Te-Tl | 16 | # generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12283668
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.078886 | null | null | -0 | 4,928.46084 | 21.939432 |
[
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67,
67,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | mp-570102 | HoSiRu2C | Cmcm | C-Ho-Ru-Si | 10 | # generated using pymatgen
data_HoSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78971000
_cell_length_b 5.88932108
_cell_length_c 7.14907200
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 108.76844060
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.000001 | 5,311.082164 | 163.30127 |
[
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3.055681299785079,
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5.82867487
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67,
67,
14,
14,
44,
44,
6
] | [
1,
1,
1
] | alex<agm002258905> | Ho2Si2Ru2C | C2/m | C-Ho-Ru-Si | 7 | # generated using pymatgen
data_Ho2Si2Ru2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04421282
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.000011 | 4,501.739145 | 122.7425 |
[
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4.30559002
] | [
5,
5,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002069853> | BH2 | C2/m | B-H | 6 | # generated using pymatgen
data_BH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05724161
_cell_length_b 4.28490981
_cell_length_c 4.30559002
_cell_angle_alpha 88.42452472
_cell_angle_beta 75.81517985
_cell_angle_gamma 76.39075532
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH2... | 0.093353 | null | null | -0 | 2,000 | 11.839576 |
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... | [
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42,
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42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-675769 | Ce(Mo3Se4)2 | R-3 | Ce-Mo-Se | 15 | # generated using pymatgen
data_Ce(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79894590
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_cell_angle_alpha 88.91821823
_cell_angle_beta 88.91821823
_cell_angle_gamma 88.91821823
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.022388 | 0.2967 | null | -0.000002 | 3,477.303263 | 62.743027 |
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20,
20,
20,
32,
32,
32,
32,
32,
32,
1,
1
] | [
1,
1,
1
] | mp-643912 | Ca5Ge3H | I4/mcm | Ca-Ge-H | 18 | # generated using pymatgen
data_Ca5Ge3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73904600
_cell_length_b 7.73904600
_cell_length_c 9.12021515
_cell_angle_alpha 115.10508521
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.00309 | 1,708.381344 | 39.217339 |
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20,
20,
20,
20,
20,
20,
32,
32,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002153014> | Ca3GeH2 | Cmcm | Ca-Ge-H | 12 | # generated using pymatgen
data_Ca3GeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97862380
_cell_length_b 7.16034499
_cell_length_c 7.16034499
_cell_angle_alpha 105.08381597
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037806 | null | null | 0 | 1,650.647573 | 43.406559 |
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29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-562230 | Rb3(Cu4S3)2 | C2/m | Cu-Rb-S | 17 | # generated using pymatgen
data_Rb3(Cu4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85200600
_cell_length_b 9.11988132
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_cell_angle_alpha 105.35096783
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.19193941
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.055314 | 0 | null | 0.000003 | 2,604.955026 | 47.021091 |
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5.365356335526817,
2.182353376851528,
1.3829212182198911,
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20,
20,
32,
32,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm003486965> | Ca6Ge2H | P2_1/c | Ca-Ge-H | 18 | # generated using pymatgen
data_Ca6Ge2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60993908
_cell_length_b 7.88378546
_cell_length_c 9.59097115
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.84969788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08493 | null | null | -0.000032 | 1,650.647573 | 28.615261 |
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2.189989359675325,
1.750559789093416,
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] | [
20,
20,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm002075069> | CaGeH | R-3m | Ca-Ge-H | 6 | # generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96180890
_cell_length_b 3.96180890
_cell_length_c 8.64792792
_cell_angle_alpha 76.75819503
_cell_angle_beta 76.75819503
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.063203 | null | null | -0 | 1,757.776043 | 36.632183 |
[
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] | [
20,
20,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm002075060> | CaGeH | Cmcm | Ca-Ge-H | 6 | # generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99948527
_cell_length_b 4.18645667
_cell_length_c 6.58391363
_cell_angle_alpha 108.53782907
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065666 | null | null | 0 | 1,757.776043 | 55.27599 |
[
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3.978594959901282,
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] | [
20,
20,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm002075072> | CaGeH | R-3m | Ca-Ge-H | 6 | # generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98494444
_cell_length_b 3.98494444
_cell_length_c 8.38778201
_cell_angle_alpha 76.25833488
_cell_angle_beta 76.25833488
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.071034 | null | null | -0 | 1,757.776043 | 38.857227 |
[
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] | [
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] | [
20,
20,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm002075065> | CaGeH | P4/nmm | Ca-Ge-H | 6 | # generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67829283
_cell_length_b 3.67829283
_cell_length_c 7.75322812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.089386 | null | null | -0 | 1,757.776043 | 58.365799 |
[
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1.1417439438602377,
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2.283487887720476,
7.8359224079628484,
0,
0,
2.5267251125435854,
-2.9439847004653085e-16,
2.283487887720476,
3.808... | [
3.9551170400000006,
0,
1.1203934717435171e-15,
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3.4252318315807133,
2.4218107116445773e-16,
0,
0,
7.96309535
] | [
20,
20,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm002075062> | CaGeH | P3m1 | Ca-Ge-H | 6 | # generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95511704
_cell_length_b 3.95511704
_cell_length_c 7.96309535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099879 | null | null | 0.000024 | 1,757.776043 | 47.272854 |
[
2.765395497899115,
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2.780687630156596,
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1.7944464875010966,
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4.298329191063145,
1.997870620759567,
8.293355928886914,
3.210453922293345,
3.364445719848269,
3.26554531302837... | [
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0,
0,
11.572142340231794
] | [
20,
20,
20,
20,
20,
20,
32,
32,
32,
1,
1
] | [
1,
1,
1
] | alex<agm003347333> | Ca6Ge3H2 | I4/mmm | Ca-Ge-H | 11 | # generated using pymatgen
data_Ca6Ge3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89450372
_cell_length_b 4.89450372
_cell_length_c 11.57214234
_cell_angle_alpha 102.20897249
_cell_angle_beta 102.20897249
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.094414 | null | null | -0 | 1,690.162046 | 38.390099 |
[
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1.7949306887600232,
4.933240289551312,
3.150595670534,
2.6909766920169425,
0.5038570995635999,
1.040... | [
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4.090320239458241,
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0,
0,
5.99164545
] | [
37,
37,
1,
1,
8,
8
] | [
1,
1,
1
] | mp-626721 | RbHO | P2_1 | H-O-Rb | 6 | # generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22056900
_cell_length_b 4.26771100
_cell_length_c 5.99164545
_cell_angle_alpha 106.57759554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.002941 | 3.5577 | null | -0.000004 | 5,132.757187 | 18.703918 |
[
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2.7765968599444775,
1.059937315,
0.8019573297258097,
1.3265387305964667,
... | [
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0,
0,
6.24049941
] | [
37,
37,
1,
1,
8,
8
] | [
1,
1,
1
] | mp-643043 | RbHO | P2_1/m | H-O-Rb | 6 | # generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23509515
_cell_length_b 4.23974926
_cell_length_c 6.24049941
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.34037925
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.008408 | 3.1071 | null | null | 5,132.757187 | 18.499681 |
[
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2.6002153046016034,
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0.4657323196016034,
0.37320852159698165,
3.5559871036158657,
3.2569441926668454,
3.4032218... | [
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2.6139877554147377e-16,
0,
0,
5.96203236
] | [
37,
37,
1,
1,
8,
8
] | [
1,
1,
1
] | mp-626620 | RbHO | Cmc2_1 | H-O-Rb | 6 | # generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23271724
_cell_length_b 4.26896597
_cell_length_c 5.96203236
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.79177014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0 | 3.3341 | 20.87894 | null | 5,132.757187 | 20.557188 |
[
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4.401407355891735,
6.580787907169174,
4.199625542954975,
2.520880334202593,
2.9390810327343413... | [
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5.740149243228871,
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0,
7.262476399913891
] | [
37,
37,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002312588> | RbCu2S3 | Cc | Cu-Rb-S | 12 | # generated using pymatgen
data_RbCu2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47585314
_cell_length_b 6.74849078
_cell_length_c 7.26247640
_cell_angle_alpha 62.31478147
_cell_angle_beta 81.69840313
_cell_angle_gamma 71.89490356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079079 | null | null | -0.000065 | 2,589.886214 | 25.958107 |
[
3.0440375700000004,
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3.04403757,
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3.8315411514224214,
5.956298828163091,
1.0146791899999998,
2.450590184375665,
0.6467790944106865,
3.0440375... | [
4.05871676,
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6.91099581,
4.231764448818635e-16,
0,
0,
8.78331169
] | [
37,
37,
37,
37,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-756182 | RbHO | Pnma | H-O-Rb | 12 | # generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05871676
_cell_length_b 6.91099581
_cell_length_c 8.78331169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | 0.038091 | 3.0781 | null | null | 5,132.757187 | 18.806665 |
[
3.1961986229685895,
3.94516439554008,
2.1365015821307924,
3.18879994203141,
1.1647332345752162,
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4.18121196080348,
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4.396129087354511,
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2.6449004371037357,
1.0983581145971844,
1.8344040791439... | [
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5.5608623219297275,
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0,
0,
8.40067528
] | [
37,
37,
37,
37,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154145> | RbHO | P2_1/c | H-O-Rb | 12 | # generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25666571
_cell_length_b 5.93817475
_cell_length_c 8.40067528
_cell_angle_alpha 110.53470933
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.000343 | null | null | 0 | 5,132.757187 | 21.374863 |
[
2.07543186940695,
0.010481956045243199,
9.906457010650412,
2.1484423805930497,
2.139299311045243,
6.797823954349589,
4.18736899440695,
2.1183353989547564,
1.2297302993495887,
0.03650525559304974,
4.247152753954756,
4.338363355650412,
2.1010413879396697,
3.7236727344890177,
2.384640899276... | [
4.22387425,
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2.5863770401317136e-16,
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4.25763471,
2.6070493597700845e-16,
0,
0,
11.13618731
] | [
37,
37,
37,
37,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154146> | RbHO | P2_12_12_1 | H-O-Rb | 12 | # generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22387425
_cell_length_b 4.25763471
_cell_length_c 11.13618731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.000025 | null | null | -0 | 5,132.757187 | 21.432045 |
[
4.8039323927793545,
5.394989076111228,
5.846959040892893,
0.530810311878497,
0.3865813534626052,
5.486647742397131,
3.6008993819895387,
4.171336634693286,
9.822597930781255,
2.0717228190193673,
2.6996679460114996,
7.635231176521816,
4.085089400282837,
3.376988345795874,
8.22250492713326,... | [
4.0145504726293035,
0,
1.2148076792110145,
1.3201922320285477,
5.781570429573834,
2.8779932140790083,
0,
0,
7.24080589
] | [
37,
37,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003407704> | RbH3O2 | C2/m | H-O-Rb | 12 | # generated using pymatgen
data_RbH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19432631
_cell_length_b 6.59183655
_cell_length_c 7.24080589
_cell_angle_alpha 64.11287721
_cell_angle_beta 73.16412339
_cell_angle_gamma 71.44919020
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055293 | null | null | -0 | 4,501.757947 | 14.335775 |
[
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0.16012892539079374,
0.2794953648005351,
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1.699149352878812,
3.0617910684408725,
2.075448955,
3.6010922048910587,
0.16204083330076563,
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2.108423799196687,
0.9817686656177718,
2.075448955,
1.217835813241506,
2.200999710651866,
2.075448955,... | [
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3.8900414075080447,
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0,
0,
4.57283776
] | [
37,
1,
1,
1,
8,
8
] | [
1,
1,
1
] | alex<agm002153325> | RbH3O2 | Amm2 | H-O-Rb | 6 | # generated using pymatgen
data_RbH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15089791
_cell_length_b 4.43922594
_cell_length_c 4.57283776
_cell_angle_alpha 118.80219513
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019777 | null | null | -0 | 4,501.757947 | 22.85117 |
[
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1.4764141879570452,
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4.270881670273085,
-3.5597740343733797,
3.0519819739521354,
3.879681055855612,
0.142629... | [
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5.326587437217968,
-2.219851674047381,
0,
0,
7.392531724008852
] | [
37,
37,
37,
37,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003421244> | Rb2HO3 | Fmmm | H-O-Rb | 12 | # generated using pymatgen
data_Rb2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91317272
_cell_length_b 5.91317272
_cell_length_c 7.39253172
_cell_angle_alpha 112.04952493
_cell_angle_beta 112.04952493
_cell_angle_gamma 93.51701513
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 4,794.201261 | 25.614725 |
[
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4.428986604105626,
3.021134009624587,
2.884320486708973,
0.0518010035906535,
4.428363496... | [
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0,
5.90447992
] | [
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22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003570718> | Zr3TiH6 | R-3 | H-Ti-Zr | 20 | # generated using pymatgen
data_Zr3TiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90447992
_cell_length_b 5.90447992
_cell_length_c 5.90447992
_cell_angle_alpha 90.01260852
_cell_angle_beta 89.98739148
_cell_angle_gamma 89.98739148
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077551 | null | null | 0.000004 | 2,451.131589 | 128.916183 |
[
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3.596756113815985,
3.708793972426087,
5.16775200815054,
2.513951094447990... | [
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0,
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] | [
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22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003705001> | ZrTiH3 | P2_1/c | H-Ti-Zr | 20 | # generated using pymatgen
data_ZrTiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97166166
_cell_length_b 5.98350271
_cell_length_c 6.35400362
_cell_angle_alpha 101.54703302
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09205 | null | null | 0.000472 | 2,255.858395 | 114.700935 |
[
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1.4616892575697435,
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2.4448679852666375,
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3.9983331925016823,
-0.26242521684504316,
0.3635136077141255,
1.73535198... | [
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0,
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4.334679764600408,
-2.1102459547493786,
0,
0,
5.549615859051155
] | [
40,
40,
22,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003487185> | Zr2TiH6 | C2/m | H-Ti-Zr | 9 | # generated using pymatgen
data_Zr2TiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29658700
_cell_length_b 4.83963933
_cell_length_c 5.54961586
_cell_angle_alpha 115.85108955
_cell_angle_beta 101.35303908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.017762 | null | null | -0.000001 | 2,392.167249 | 137.931427 |
[
2.4570976739670094,
1.5466523027327754,
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5.658487695362626,
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2.543558138689362,
3.6116296980192666,
1.5999639106786283,
4.110676389981958,
-0.3510870691280307,
2.1012... | [
3.1511341621480327,
0,
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4.380507177752668,
-1.8504073210391394,
0,
0,
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] | [
40,
40,
22,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003526433> | Zr2TiH8 | C2/m | H-Ti-Zr | 11 | # generated using pymatgen
data_Zr2TiH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27100868
_cell_length_b 4.78312823
_cell_length_c 6.09719354
_cell_angle_alpha 112.75934226
_cell_angle_beta 105.55949651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.064119 | null | null | -0 | 2,392.167249 | 148.388123 |
[
4.91956280812734,
5.562896291359276,
6.95868916057365,
3.874188094050914,
1.8542987637864252,
9.226240345425001,
2.5704500494798324,
3.950905645028224,
3.2392901630109074,
7.2686755667748475,
7.174886937690328,
10.678088158136392,
6.223300852698421,
3.4662894101174766,
12.945639342987745... | [
6.703001474025402,
0,
3.0901830557013534,
2.0907494281528525,
7.417195055145701,
4.279822040297298,
0,
0,
8.81492441
] | [
37,
37,
37,
37,
37,
37,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003421024> | Rb3CuS2 | Ibam | Cu-Rb-S | 12 | # generated using pymatgen
data_Rb3CuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38102026
_cell_length_b 8.81492441
_cell_length_c 8.81492441
_cell_angle_alpha 60.95345343
_cell_angle_beta 65.24959782
_cell_angle_gamma 65.24959782
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06853 | null | null | 0 | 4,420.62084 | 15.608136 |
[
0.10498290837209294,
9.445304598357762e-17,
-0.034675676949122276,
2.232702135549455,
2.3890483052078006,
6.407135195677116,
3.3274688058682242,
3.5854890957050367,
1.5865116674843085,
1.2001729523708926,
1.1926075147105644,
3.1765921869592173,
1.4694504028994342,
4.177153392923055,
3.96... | [
4.783164727670288,
0,
-1.5798712139243942,
-0.5277262733155631,
4.778096610415601,
-1.5977262413167055,
0,
0,
8.030609600246787
] | [
40,
40,
40,
40,
22,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003313079> | Zr2Ti2H5 | Ima2 | H-Ti-Zr | 18 | # generated using pymatgen
data_Zr2Ti2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03732646
_cell_length_b 5.06571134
_cell_length_c 8.03060960
_cell_angle_alpha 108.38497365
_cell_angle_beta 108.27830183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.087301 | null | null | -0 | 2,255.858395 | 120.359955 |
[
3.3526466774999992,
5.377552655432394,
2.613268499328975,
3.3526466774999997,
2.3982059913642892,
0.3262609394661369,
3.3526466774999992,
5.455403917331587,
-0.5722920064926796,
1.1175488925,
0.9350206271411794,
2.232392126051652,
1.1175488924999997,
3.9143672912092837,
4.519399685914491... | [
4.47019557,
0,
2.7372053481815887e-16,
-3.865336332443413e-16,
6.312573282573573,
-1.6889497446193729,
0,
0,
6.53461037
] | [
40,
40,
40,
40,
40,
40,
22,
22,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003542541> | Zr3TiH3 | Cmcm | H-Ti-Zr | 14 | # generated using pymatgen
data_Zr3TiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47019557
_cell_length_b 6.53461037
_cell_length_c 6.53461037
_cell_angle_alpha 104.97883383
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098151 | null | null | 0.002332 | 2,451.131589 | 122.760834 |
[
1.4289436575558843,
0,
-0.3016979475814258,
2.188946364161099,
3.7357684546998766,
3.2979322594483262,
2.312899339148826,
1.008334901139832,
3.8850154581629166,
0.2884465988631638,
4.710751360487774,
1.3661808495681684,
1.3006729690059948,
2.859543130813803,
6.160427678469861,
0.412399... | [
2.8578873151117685,
0,
-0.6033958951628516,
-0.2565413770997789,
5.719086261627606,
-1.2150668463146999,
0,
0,
7.069659049208637
] | [
40,
22,
22,
22,
22,
22,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003655438> | ZrTi5H4 | C2/m | H-Ti-Zr | 10 | # generated using pymatgen
data_ZrTi5H4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92089139
_cell_length_b 5.85236265
_cell_length_c 7.06965905
_cell_angle_alpha 101.98290764
_cell_angle_beta 101.92196938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.097604 | null | null | -0.000005 | 1,875.968889 | 128.4991 |
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