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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
6.145669751099492,
1.7504417975212776,
5.674418496556712,
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5.319686177145769,
13.202367756556711,
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6.834445258631521,
0.398336918... | [
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0,
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15.05589852
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-570044 | NbI4 | Cmc2_1 | I-Nb | 20 | # generated using pymatgen
data_NbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81393891
_cell_length_b 8.07781653
_cell_length_c 15.05589852
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.92514367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.4775 | null | null | 5,418.835149 | 4.379603 |
[
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2.672653102441038,
1.4605218631756678,
3.3028215500161098,
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5.8910... | [
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0,
8.38688321
] | [
41,
41,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002294415> | NbI4 | Immm | I-Nb | 10 | # generated using pymatgen
data_NbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80507427
_cell_length_b 8.38688321
_cell_length_c 8.38688321
_cell_angle_alpha 71.00854957
_cell_angle_beta 62.26943169
_cell_angle_gamma 62.26943169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | 0.001062 | null | null | -0 | 5,418.835149 | 5.743778 |
[
5.435836988097275,
4.803194060482977,
5.504734757384184,
1.817900586621817,
2.573736260786909,
6.811507889005793,
6.679187024036947,
2.115531659894415,
5.372925922623911,
4.169126394260102,
3.675165292958726,
7.935746363985008,
0.574550550682144,
5.261398661375472,
6.943316723766068,
3... | [
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0.0732411767885006,
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7.376930321269887,
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0,
8.34404154
] | [
41,
41,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002166796> | NbI4 | C2/c | I-Nb | 10 | # generated using pymatgen
data_NbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20894634
_cell_length_b 8.34404154
_cell_length_c 8.34404154
_cell_angle_alpha 62.14246038
_cell_angle_beta 89.41787852
_cell_angle_gamma 89.41787852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | 0.034649 | null | null | 0.004509 | 5,418.835149 | 3.930128 |
[
1.6419225796220802,
2.902536475585206,
2.84389333,
0.8209612898110406,
0.5805072951170414,
1.4219466649999997,
0.8209612898110406,
0.5805072951170414,
4.265839995,
3.2838451592441626,
0.5805072951170408,
2.843893330000001,
4.925767738866243,
3.483043770702248,
8.531679989999999,
3.2838... | [
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4.644058360936331,
2.8438933299999993,
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0,
5.6877866599999996
] | [
47,
47,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm001630668> | Ag2Sn | Fd-3m | Ag-Sn | 6 | # generated using pymatgen
data_Ag2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68778666
_cell_length_b 5.68778666
_cell_length_c 5.68778666
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.078115 | null | null | 0.000001 | 1,470.988954 | 53.151127 |
[
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2.196926891613466,
7.032465167737037,
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2.8820344177370356,
3.11996186,
3.7175084426335224e-16,
2.536792664525925,
1.55998093,
5.4551531627997157e-17,
5.2979538800091746,
1.5599809299999998,
2.600594284129922,
1.5014538099... | [
3.11996186,
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7.188756932296201,
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0,
0,
8.3008615
] | [
47,
47,
47,
47,
47,
47,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002132814> | Ag2Sn | P-62m | Ag-Sn | 9 | # generated using pymatgen
data_Ag2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11996186
_cell_length_b 8.30086150
_cell_length_c 8.30086150
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065489 | null | null | 0 | 1,470.988954 | 42.591297 |
[
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2.12911755,
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3.193664995,
2.12911755,
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1.3037084963079774e-16,
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1.4549655937903747,
4.682020056280759,
2.129117549638181,
3.06262278347... | [
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4.517588377266159,
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0,
0,
6.38732999
] | [
47,
47,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm003295357> | Ag2Sn | C2/m | Ag-Sn | 6 | # generated using pymatgen
data_Ag2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25823510
_cell_length_b 5.22331616
_cell_length_c 6.38732999
_cell_angle_alpha 107.03414026
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.05528723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042436 | null | null | 0 | 1,470.988954 | 41.981686 |
[
1.9789483621346948,
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1.133589656876917,
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0,
0,
0
] | [
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-1.3460893502973066,
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3.4355614858433388,
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0,
0,
5.15825310909113
] | [
47,
47,
50
] | [
1,
1,
1
] | alex<agm001850341> | Ag2Sn | I4/mmm | Ag-Sn | 3 | # generated using pymatgen
data_Ag2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72651837
_cell_length_b 3.72651837
_cell_length_c 5.15825311
_cell_angle_alpha 111.17507973
_cell_angle_beta 111.17507973
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034793 | null | null | 0.000024 | 1,470.988954 | 42.826683 |
[
3.4212630568951363,
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0,
0,
1.3697868843245913,
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4.537502123430611,
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3.221977863038701,
6.292677074053759,
0.6922030244993467,
1.8767604751782259,
2.... | [
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0.6070963236821887,
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6.924376144321626,
2.3177544938021817,
0,
0,
7.90532838
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm003285465> | Ag13Sn2 | P-1 | Ag-Sn | 15 | # generated using pymatgen
data_Ag13Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19740162
_cell_length_b 7.30230332
_cell_length_c 7.90532838
_cell_angle_alpha 71.49421114
_cell_angle_beta 83.29210086
_cell_angle_gamma 88.40768251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012039 | null | null | -0 | 1,428.958839 | 59.11499 |
[
2.6443121318604823,
5.083247243939924,
1.1505477234471286,
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2.089159827479252,
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2.9508288619919045,
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2.2266085358639227,
0.4126197066809064,
4.317325358204457,
0.9482329936965058,
6.042189971268359,
-1.11044261... | [
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0,
-1.426850106492822,
-2.584715445659426,
6.454809677949265,
-2.899804831777801,
0,
0,
7.53353768
] | [
58,
58,
58,
58,
58,
58,
58,
58,
14,
14,
44,
44
] | [
1,
1,
1
] | alex<agm003744208> | Ce4SiRu | C2/c | Ce-Ru-Si | 12 | # generated using pymatgen
data_Ce4SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93366647
_cell_length_b 7.53353768
_cell_length_c 7.53353768
_cell_angle_alpha 112.63873684
_cell_angle_beta 103.91409607
_cell_angle_gamma 103.91409607
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.026927 | null | null | 0.003096 | 3,732.614724 | 82.801575 |
[
0,
0,
2.866390405,
0,
0,
0,
2.201300434999999,
1.27092139871449,
1.4331952025000003,
-9.030776448870626e-16,
2.54184279742898,
4.299585607500001
] | [
4.40260087,
0,
1.2471553239901918e-15,
-2.201300435000001,
3.81276419614347,
2.695815531684426e-16,
0,
0,
5.73278081
] | [
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm002133076> | AgSn | P6_3/mmc | Ag-Sn | 4 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40260087
_cell_length_b 4.40260087
_cell_length_c 5.73278081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.041929 | null | null | -0.000019 | 1,504.785015 | 61.844677 |
[
2.6364289710313864,
3.5699498806119565,
2.7351327312202223,
1.959936965798204,
4.159373052613218,
6.0802127365287815,
0.7076426490156283,
2.1582616252007223,
4.386687808947502,
3.8887232878139617,
5.571061308024453,
4.428657658801502,
2.6248259209196556,
0.5221469906040115,
2.79250684858... | [
3.0642439591421287,
0,
0.6196971782721526,
1.5321219776874617,
7.729322933225174,
0.30984858871156695,
0,
0,
7.8857997007652845
] | [
47,
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm004468962> | AgSn | I4/m | Ag-Sn | 8 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12627824
_cell_length_b 7.88579970
_cell_length_c 7.88579970
_cell_angle_alpha 87.74815640
_cell_angle_beta 78.56699338
_cell_angle_gamma 78.56699338
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | 0.0585 | null | null | 0 | 1,504.785015 | 54.053101 |
[
2.523241185,
3.601418721940719,
3.738942390146398,
0.841080395,
0.8036503640309347,
0.8352360964839521,
2.523241185,
3.196829997808822,
0.7493825606173848,
0.8410803949999999,
1.208239088162832,
3.8247959260129654
] | [
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2.060052827124683e-16,
-2.6973268780790716e-16,
4.405069085971654,
-1.5272116033696497,
0,
0,
6.10139009
] | [
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm001416891> | AgSn | P2_1/m | Ag-Sn | 4 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36432158
_cell_length_b 4.66229653
_cell_length_c 6.10139009
_cell_angle_alpha 109.12113114
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.050057 | null | null | -0 | 1,504.785015 | 57.019295 |
[
1.70423343,
0,
1.0435420075247073e-16,
-1.1141388235449452e-16,
1.81952678,
1.8195267800000001
] | [
3.40846686,
0,
2.0870840150494146e-16,
-2.2282776470898904e-16,
3.63905356,
2.2282776470898904e-16,
0,
0,
3.63905356
] | [
47,
50
] | [
1,
1,
1
] | alex<agm003293655> | AgSn | P4/mmm | Ag-Sn | 2 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40846686
_cell_length_b 3.63905356
_cell_length_c 3.63905356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | 0.095268 | null | null | 0.000007 | 1,504.785015 | 62.199341 |
[
0,
0,
0,
1.78704786,
1.78704786,
1.7870478600000002
] | [
3.57409572,
0,
2.1885024416721273e-16,
-2.1885024416721273e-16,
3.57409572,
2.1885024416721273e-16,
0,
0,
3.57409572
] | [
47,
50
] | [
1,
1,
1
] | alex<agm002133077> | AgSn | Pm-3m | Ag-Sn | 2 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57409572
_cell_length_b 3.57409572
_cell_length_c 3.57409572
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | 0.096898 | null | null | 0.000009 | 1,504.785015 | 61.520679 |
[
1.0758351927218863,
3.372053823611025,
0.8416305107807853,
4.010193237721887,
0.41621522638897496,
7.555730989219216,
4.792880897278114,
7.160322873611024,
3.357050239219216,
1.8585228522781136,
4.204484276388975,
5.040311260780785,
2.5685694807486303,
7.198242840678477,
5.18959602663595... | [
5.86871609,
0,
3.5935521873615353e-16,
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7.5765381,
4.639291566391484e-16,
0,
0,
8.3973615
] | [
47,
47,
47,
47,
47,
47,
47,
47,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm004468967> | AgSn | P2_12_12_1 | Ag-Sn | 16 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86871609
_cell_length_b 7.57653810
_cell_length_c 8.39736150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | 0.073893 | null | null | -0.000202 | 1,504.785015 | 56.998798 |
[
-2.764217104976448e-16,
4.514309116556714,
2.764217104976448e-16,
1.66847213,
0.47137868344328604,
2.732159685,
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2.988607383045574,
2.732159685,
1.6684721299999998,
1.997080416954426,
2.244503596867083e-16
] | [
3.33694426,
0,
2.0432890534710667e-16,
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4.9856878,
3.0528533029090048e-16,
0,
0,
5.46431937
] | [
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm004468966> | AgSn | Pmmn | Ag-Sn | 4 | # generated using pymatgen
data_AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33694426
_cell_length_b 4.98568780
_cell_length_c 5.46431937
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | 0.09458 | null | null | -0.000144 | 1,504.785015 | 47.811138 |
[
-2.0579119485762855e-16,
3.36082526,
2.0579119485762855e-16,
2.8405361991234406,
0,
-1.4639157871886117,
4.571441815156414,
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-0.48704296270449304,
1.1096305830904676,
4.5154695797275375,
4.53481436832727,
1.7309056160329723,
5.567006200272463,
0.9768728244841188,
2.6... | [
5.681072398246881,
0,
-2.9278315743772234,
-4.115823897152571e-16,
6.72165052,
4.115823897152571e-16,
0,
0,
6.97560298
] | [
47,
47,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002133080> | AgSn4 | Ccce | Ag-Sn | 10 | # generated using pymatgen
data_AgSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39114867
_cell_length_b 6.72165052
_cell_length_c 6.97560298
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.26503942
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050861 | null | null | -0.00014 | 1,562.976941 | 46.795532 |
[
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1.3433122543707343,
12.76... | [
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0,
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] | [
47,
47,
47,
47,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002194662> | Ag2Sn3 | P6_3/mmc | Ag-Sn | 10 | # generated using pymatgen
data_Ag2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65337015
_cell_length_b 4.65337015
_cell_length_c 13.73293914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05141 | null | null | 0.000065 | 1,524.55007 | 51.9086 |
[
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1.1758538311651359,
1.5999243498003688,
0.7916559940578398,
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6.6503016063... | [
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] | [
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002247808> | Ag3Sn4 | R-3m | Ag-Sn | 7 | # generated using pymatgen
data_Ag3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54656609
_cell_length_b 4.58697870
_cell_length_c 10.06468890
_cell_angle_alpha 77.22713660
_cell_angle_beta 76.94612244
_cell_angle_gamma 60.29101656
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050208 | null | null | 0.000174 | 1,518.941252 | 56.012177 |
[
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4.103606992482186,
0.01986917047310969,
4.5040612562416955,
-0.77579... | [
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58,
58,
58,
58,
58,
58,
58,
58,
14,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003681123> | Ce8SiRu5 | I-4 | Ce-Ru-Si | 14 | # generated using pymatgen
data_Ce8SiRu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47211206
_cell_length_b 7.47211206
_cell_length_c 7.47211206
_cell_angle_alpha 108.31592765
_cell_angle_beta 108.31592765
_cell_angle_gamma 111.80736917
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.079992 | null | null | 0.00228 | 4,561.127165 | 104.216095 |
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2.20554858979759,
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1.4698102115380607,
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3.423759138578183,
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3.... | [
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] | [
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003289460> | Ag3Sn4 | C2/m | Ag-Sn | 7 | # generated using pymatgen
data_Ag3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50723654
_cell_length_b 5.93704842
_cell_length_c 7.08424379
_cell_angle_alpha 107.46012365
_cell_angle_beta 108.54908624
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033777 | null | null | 0 | 1,518.941252 | 51.740383 |
[
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1.4330172438306628,
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5.1523523... | [
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] | [
47,
47,
47,
47,
47,
47,
47,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003291149> | Ag7Sn3 | C2/m | Ag-Sn | 10 | # generated using pymatgen
data_Ag7Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26853751
_cell_length_b 6.24068312
_cell_length_c 7.96494499
_cell_angle_alpha 100.38832657
_cell_angle_beta 105.54277726
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039219 | null | null | 0 | 1,464.097845 | 36.817211 |
[
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] | [
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6.5291988
] | [
47,
47,
47,
47,
47,
50
] | [
1,
1,
1
] | alex<agm001192920> | Ag5Sn | Cmmm | Ag-Sn | 6 | # generated using pymatgen
data_Ag5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30536766
_cell_length_b 4.30550337
_cell_length_c 6.52919880
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.25063266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018386 | null | null | 0 | 1,436.07927 | 42.083607 |
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4.2532723045515715,
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5.9802928459447... | [
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5.67487455
] | [
47,
47,
47,
47,
47,
50
] | [
1,
1,
1
] | alex<agm002132892> | Ag5Sn | R32 | Ag-Sn | 6 | # generated using pymatgen
data_Ag5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21380429
_cell_length_b 5.21380429
_cell_length_c 5.67487455
_cell_angle_alpha 63.09435970
_cell_angle_beta 63.09435970
_cell_angle_gamma 60.02065084
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.002763 | null | null | -0.000085 | 1,436.07927 | 40.028465 |
[
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2.5817733480789786,
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4.471762... | [
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] | [
47,
47,
47,
47,
47,
47,
47,
50
] | [
1,
1,
1
] | alex<agm003299688> | Ag7Sn | Fm-3m | Ag-Sn | 8 | # generated using pymatgen
data_Ag7Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96235015
_cell_length_b 5.96235015
_cell_length_c 5.96235015
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.019822 | null | null | -0.000137 | 1,427.171369 | 65.068199 |
[
0,
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] | [
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2.259124093529452e-16,
0,
0,
8.71783923
] | [
47,
50,
50,
50
] | [
1,
1,
1
] | alex<agm001828019> | AgSn3 | Pmm2 | Ag-Sn | 4 | # generated using pymatgen
data_AgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28462620
_cell_length_b 3.68942963
_cell_length_c 8.71783923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.099703 | null | null | -0.000075 | 1,553.504906 | 47.325901 |
[
0,
0,
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2.3311656,
2.3311656,
2.3311656,
0,
2.3311656,
2.3311656,
2.3311656,
2.8548544903224187e-16
] | [
4.6623312,
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4.6623312,
2.8548544903224187e-16,
0,
0,
4.6623312
] | [
47,
50,
50,
50
] | [
1,
1,
1
] | alex<agm001190395> | AgSn3 | Pm-3m | Ag-Sn | 4 | # generated using pymatgen
data_AgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66233120
_cell_length_b 4.66233120
_cell_length_c 4.66233120
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.086098 | null | null | 0.000021 | 1,553.504906 | 51.759022 |
[
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2.747019773907815,
3.2897956597509537,
3.308472473437506,
2.7470198275765525,
0.2539048016138131,
6.6872... | [
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5.016357711379234,
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0,
0,
9.35090109
] | [
11,
11,
11,
11,
11,
11,
30,
50,
50
] | [
1,
1,
1
] | mp-568866 | Na6ZnSn2 | C2/m | Na-Sn-Zn | 9 | # generated using pymatgen
data_Na6ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49403960
_cell_length_b 5.76609485
_cell_length_c 9.35090109
_cell_angle_alpha 97.30742791
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.45113316
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | 16.162927 | null | 1,300.273404 | 16.583229 |
[
4.477684613202837,
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11.421792275615308,
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0.909503253224734,
4.947440456647809,
3.28725237348981,
1.9924564290283275,
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... | [
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4.706452946814967,
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10.43799093
] | [
11,
11,
11,
11,
11,
11,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003484442> | Na6ZnSn2 | R-3m | Na-Sn-Zn | 9 | # generated using pymatgen
data_Na6ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50348521
_cell_length_b 5.50348521
_cell_length_c 10.43799093
_cell_angle_alpha 74.71457888
_cell_angle_beta 74.71457888
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.01538 | null | null | -0.000024 | 1,300.273404 | 16.740116 |
[
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2.9611236828969445,
1.4936229616609105,
3.867667063566667,
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4.945466020051... | [
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] | [
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11,
11,
11,
11,
11,
30,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003702529> | Na12ZnSn7 | R-3 | Na-Sn-Zn | 20 | # generated using pymatgen
data_Na12ZnSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63195703
_cell_length_b 8.63195703
_cell_length_c 8.63195703
_cell_angle_alpha 103.78867118
_cell_angle_beta 103.78867118
_cell_angle_gamma 103.78867118
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.072181 | null | null | -0 | 1,357.866713 | 19.563641 |
[
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3.5125914877754685,
7.053005957023204,
4.3967623555200355,
4.6847377130367684,
9.2336675844026... | [
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] | [
58,
58,
58,
58,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | alex<agm002186487> | Ce2Si2Ru | C2/m | Ce-Ru-Si | 10 | # generated using pymatgen
data_Ce2Si2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28801494
_cell_length_b 5.72962667
_cell_length_c 9.17849132
_cell_angle_alpha 83.67314658
_cell_angle_beta 76.49145369
_cell_angle_gamma 68.02532648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022838 | null | null | 0.009876 | 3,962.416423 | 102.091835 |
[
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] | [
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] | [
11,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm002934734> | Na(ZnSn)2 | I4/mmm | Na-Sn-Zn | 5 | # generated using pymatgen
data_Na(ZnSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46928771
_cell_length_b 4.46928771
_cell_length_c 6.84523236
_cell_angle_alpha 109.05360315
_cell_angle_beta 109.05360315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.047382 | null | null | -0 | 1,635.673986 | 37.184063 |
[
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2.6207574053831206,
-0.24200556833286696,
1.4224204441896977,
1.611839399857349,
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] | [
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4.232596805240469,
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0,
0,
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] | [
11,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm002934733> | Na(ZnSn)2 | I4/mmm | Na-Sn-Zn | 5 | # generated using pymatgen
data_Na(ZnSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52320517
_cell_length_b 4.52320517
_cell_length_c 6.80009458
_cell_angle_alpha 109.42568841
_cell_angle_beta 109.42568841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.041112 | null | null | 0 | 1,635.673986 | 37.146847 |
[
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3.1592009672420875,
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4.0422421711... | [
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0.0012760527425964097,
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6.616629958970135,
1.8485622327972195,
0,
0,
7.51533127
] | [
11,
11,
30,
30,
30,
30,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003730795> | NaZn3Sn | P2_1/m | Na-Sn-Zn | 10 | # generated using pymatgen
data_NaZn3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19683527
_cell_length_b 6.87001983
_cell_length_c 7.51533127
_cell_angle_alpha 74.39066776
_cell_angle_beta 89.98257915
_cell_angle_gamma 89.87792236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061845 | null | null | 0 | 1,699.36873 | 40.063259 |
[
2.5895588599999995,
4.822866566440812,
1.1972282064408124,
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6.054048513559188,
4.822866566440813,
2.58955886,
2.428410153559188,
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1.197228206440812,
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0,
0,
0,
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3.62563836,
3.62563836,
-3.80... | [
5.17911772,
0,
3.171294969102669e-16,
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7.25127672,
4.440126412439859e-16,
0,
0,
7.25127672
] | [
11,
11,
11,
11,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003000976> | Na2ZnSn2 | P4/mbm | Na-Sn-Zn | 10 | # generated using pymatgen
data_Na2ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17911772
_cell_length_b 7.25127672
_cell_length_c 7.25127672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075762 | null | null | -0.000274 | 1,511.255635 | 26.258146 |
[
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2.6231501811867646,
11.418671900453285,
1.6443920794604137,
2.9690789073594206,
9.396734552... | [
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0,
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11,
11,
11,
11,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002347504> | Na2ZnSn2 | I4_1/amd | Na-Sn-Zn | 10 | # generated using pymatgen
data_Na2ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87651053
_cell_length_b 4.87651053
_cell_length_c 11.12577439
_cell_angle_alpha 77.53689905
_cell_angle_beta 77.53689905
_cell_angle_gamma 89.98890744
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.027886 | null | null | -0 | 1,511.255635 | 29.644115 |
[
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4.1961710113212725,
1.5273752885773382,
2.188726337984678,
5.162372074414868,
5.263120221897449,
8.337531103233383,... | [
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5.695424221170907,
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0,
10.46338577
] | [
11,
11,
11,
11,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003391041> | Na2ZnSn2 | C2/m | Na-Sn-Zn | 10 | # generated using pymatgen
data_Na2ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57304814
_cell_length_b 6.14236135
_cell_length_c 10.46338577
_cell_angle_alpha 83.04546349
_cell_angle_beta 77.37751484
_cell_angle_gamma 68.14525022
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051348 | null | null | 0.000175 | 1,511.255635 | 27.336987 |
[
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0.880096567447062,
9.42229517284718,
2.2974664949804007,
1.4009113795300991,
3.843960982500... | [
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0,
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11,
11,
11,
30,
30,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003330663> | Na3Zn3Sn2 | Cmcm | Na-Sn-Zn | 16 | # generated using pymatgen
data_Na3Zn3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59493299
_cell_length_b 6.13855136
_cell_length_c 15.37584393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.97910975
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.071761 | null | null | 0.000146 | 1,566.180686 | 31.031391 |
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3.0362340281233253,
4.212409905,
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8.6541098
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30,
30,
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30,
30,
30,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003334775> | Na2Zn3Sn4 | Cmce | Na-Sn-Zn | 18 | # generated using pymatgen
data_Na2Zn3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56246026
_cell_length_b 8.42481981
_cell_length_c 8.65410980
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.28121621
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.074799 | null | null | -0.000089 | 1,611.562161 | 36.721199 |
[
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3.1344508857074254,
2.4058226291860167,
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2.9168297747459544,
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9.877175252018741
] | [
11,
11,
11,
11,
11,
11,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003430730> | Na3ZnSn2 | Ibam | Na-Sn-Zn | 12 | # generated using pymatgen
data_Na3ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92760610
_cell_length_b 6.17453067
_cell_length_c 9.87717525
_cell_angle_alpha 108.21391443
_cell_angle_beta 107.46155864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06236 | null | null | -0 | 1,448.725673 | 23.682524 |
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7.57021674161141,
2.368917955,
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9.9144938... | [
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4.103086257022163,
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0,
10.79327308
] | [
11,
11,
11,
30,
30,
30,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002225521> | NaZnSn | P-6m2 | Na-Sn-Zn | 9 | # generated using pymatgen
data_NaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73783591
_cell_length_b 4.73783591
_cell_length_c 10.79327308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013351 | null | null | 0 | 1,572.642171 | 34.223873 |
[
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3.0759842474999997,
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6.098733520245025,
3.07598424... | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003725484> | CeSi3Ru | Pnma | Ce-Ru-Si | 20 | # generated using pymatgen
data_CeSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10131233
_cell_length_b 8.07210586
_cell_length_c 10.60145711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075118 | null | null | 0.000022 | 4,078.066325 | 123.774605 |
[
3.66293727,
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1.8314686349999996,
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] | [
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4.118590796428657,
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0,
0,
4.75573901
] | [
11,
30,
50
] | [
1,
1,
1
] | alex<agm001263810> | NaZnSn | P-6m2 | Na-Sn-Zn | 3 | # generated using pymatgen
data_NaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66293727
_cell_length_b 4.75573901
_cell_length_c 4.75573901
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036957 | null | null | 0.000032 | 1,572.642171 | 48.172066 |
[
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1.816366460527729,
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] | [
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0,
8.14025583
] | [
11,
11,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003597844> | NaZnSn | P4/nmm | Na-Sn-Zn | 6 | # generated using pymatgen
data_NaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28260426
_cell_length_b 4.28260426
_cell_length_c 8.14025583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047236 | null | null | -0 | 1,572.642171 | 39.20977 |
[
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2.5643... | [
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2.95818914016146e-16,
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10.2573679
] | [
11,
11,
11,
11,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm002165426> | Na2ZnSn | P6_3/mmc | Na-Sn-Zn | 8 | # generated using pymatgen
data_Na2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83108949
_cell_length_b 4.83108949
_cell_length_c 10.25736790
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0.000102 | 1,465.471582 | 34.186794 |
[
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] | [
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0,
5.062587399999999
] | [
11,
11,
30,
50
] | [
1,
1,
1
] | alex<agm002224817> | Na2ZnSn | F-43m | Na-Sn-Zn | 4 | # generated using pymatgen
data_Na2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06258740
_cell_length_b 5.06258740
_cell_length_c 5.06258740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066751 | null | null | 0 | 1,465.471582 | 28.016479 |
[
4.2700819575,
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3.0433234687475696,
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... | [
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6.086646937495139,
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0,
0,
6.2093949
] | [
11,
11,
11,
11,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm002165428> | Na2ZnSn | Cmcm | Na-Sn-Zn | 8 | # generated using pymatgen
data_Na2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69344261
_cell_length_b 6.20939490
_cell_length_c 6.20939490
_cell_angle_alpha 101.41138018
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002011 | null | null | 0 | 1,465.471582 | 23.556324 |
[
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1.5780433622708898,
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2.73... | [
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] | [
11,
30,
30,
30,
30,
50
] | [
1,
1,
1
] | alex<agm001181067> | NaZn4Sn | F-43m | Na-Sn-Zn | 6 | # generated using pymatgen
data_NaZn4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46650256
_cell_length_b 5.46650256
_cell_length_c 5.46650256
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080857 | null | null | 0 | 1,731.905122 | 58.068611 |
[
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1.5734310012847357,
1.2549538196534284,
5.57780209770... | [
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] | [
11,
11,
30,
30,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003753518> | NaZnSn4 | P-1 | Na-Sn-Zn | 12 | # generated using pymatgen
data_NaZnSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92236482
_cell_length_b 6.33313411
_cell_length_c 9.35914066
_cell_angle_alpha 76.02904607
_cell_angle_beta 86.63821344
_cell_angle_gamma 66.39794617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087874 | null | null | -0.00001 | 1,589.940241 | 37.234722 |
[
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50,
50
] | [
1,
1,
1
] | alex<agm003469871> | Na2ZnSn5 | I4mm | Na-Sn-Zn | 8 | # generated using pymatgen
data_Na2ZnSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56547591
_cell_length_b 6.56547591
_cell_length_c 6.56547591
_cell_angle_alpha 92.09209548
_cell_angle_beta 118.79956882
_cell_angle_gamma 118.79956882
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.098541 | null | null | 0 | 1,556.088665 | 45.058926 |
[
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1.8435523560345337,
5.036644816198683,
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11,
30,
30,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003425663> | NaZn3Sn2 | C2/m | Na-Sn-Zn | 12 | # generated using pymatgen
data_NaZn3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23954964
_cell_length_b 8.62799115
_cell_length_c 8.68346382
_cell_angle_alpha 113.41744703
_cell_angle_beta 104.12961421
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.061925 | null | null | -0.00007 | 1,673.536246 | 44.548698 |
[
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0,
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0,
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0,
0,
7.15331235
] | [
11,
30,
50,
50
] | [
1,
1,
1
] | alex<agm001127358> | NaZnSn2 | P4/mmm | Na-Sn-Zn | 4 | # generated using pymatgen
data_NaZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73029353
_cell_length_b 3.73029353
_cell_length_c 7.15331235
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078298 | null | null | 0.000015 | 1,582.609823 | 29.872459 |
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58,
58,
58,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | alex<agm003338057> | Ce3(Si2Ru)2 | C2/m | Ce-Ru-Si | 9 | # generated using pymatgen
data_Ce3(Si2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13374093
_cell_length_b 5.93337741
_cell_length_c 8.21151308
_cell_angle_alpha 108.48502870
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.38620482
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.021466 | null | null | 0.001425 | 4,126.860362 | 104.066254 |
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4.4459709980284,
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4.4459709980284,
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] | [
11,
11,
30,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003506428> | Na2ZnSn6 | P-3m1 | Na-Sn-Zn | 9 | # generated using pymatgen
data_Na2ZnSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42067540
_cell_length_b 6.64158644
_cell_length_c 6.64158644
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051333 | null | null | -0.00028 | 1,562.417474 | 34.81358 |
[
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11,
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11,
30,
30,
30,
30,
30,
30,
30,
30,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003376109> | Na3Zn8Sn3 | Immm | Na-Sn-Zn | 14 | # generated using pymatgen
data_Na3Zn8Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52414517
_cell_length_b 8.68376309
_cell_length_c 8.68376309
_cell_angle_alpha 70.29661318
_cell_angle_beta 74.90059354
_cell_angle_gamma 74.90059354
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.077134 | null | null | -0.000106 | 1,685.531227 | 35.71207 |
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11,
11,
11,
11,
30,
30,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003367009> | Na4Zn2Sn5 | P2/m | Na-Sn-Zn | 11 | # generated using pymatgen
data_Na4Zn2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28313383
_cell_length_b 7.92096173
_cell_length_c 10.59305063
_cell_angle_alpha 94.33968498
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.068315 | null | null | 0.000167 | 1,524.160809 | 35.03334 |
[
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3.586045001680... | [
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42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-603912 | Nd2MoC2 | P4_2/mnm | C-Mo-Nd | 20 | # generated using pymatgen
data_Nd2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83965897
_cell_length_b 5.83965897
_cell_length_c 10.40982799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 3,463.848779 | 134.611435 |
[
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2.6992707457315452,
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0.121... | [
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0,
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] | [
60,
60,
60,
60,
42,
42,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm003397804> | Nd2MoC2 | C2/m | C-Mo-Nd | 10 | # generated using pymatgen
data_Nd2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39854149
_cell_length_b 6.33359744
_cell_length_c 6.91105577
_cell_angle_alpha 115.00922691
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.22555830
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.067768 | null | null | -0 | 3,463.848779 | 115.992081 |
[
0,
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2.75975716582226,
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5.560977318512016
] | [
3,
3,
21,
21,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5840 | LiScO2 | I4_1/amd | Li-O-Sc | 8 | # generated using pymatgen
data_LiScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21031269
_cell_length_b 4.21031269
_cell_length_c 5.56097732
_cell_angle_alpha 112.24443378
_cell_angle_beta 112.24443378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.899 | 118.967003 | null | 2,949.533392 | 120.36676 |
[
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] | [
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0,
5.25482901
] | [
3,
21,
8,
8
] | [
1,
1,
1
] | alex<agm002158396> | LiScO2 | R-3m | Li-O-Sc | 4 | # generated using pymatgen
data_LiScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11860203
_cell_length_b 3.11860203
_cell_length_c 5.25482901
_cell_angle_alpha 72.73828869
_cell_angle_beta 72.73828869
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040281 | null | null | -0.000001 | 2,949.533392 | 118.469994 |
[
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1.629750029655378... | [
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5,
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77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-570692 | In5B4Ir9 | P-62m | B-In-Ir | 18 | # generated using pymatgen
data_In5B4Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64561971
_cell_length_b 5.64561971
_cell_length_c 10.41326300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | 0.000003 | 7,232.707504 | 183.528824 |
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] | [
49,
5,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002137719> | InBIr3 | Pm-3m | B-In-Ir | 5 | # generated using pymatgen
data_InBIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17693920
_cell_length_b 4.17693920
_cell_length_c 4.17693920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075102 | null | null | -0 | 7,829.899897 | 238.121643 |
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4.64148797115111,
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1.9... | [
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] | [
49,
49,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002199451> | In(BIr)2 | Fddd | B-In-Ir | 10 | # generated using pymatgen
data_In(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05000297
_cell_length_b 5.39271692
_cell_length_c 6.40846450
_cell_angle_alpha 79.36887666
_cell_angle_beta 66.79573220
_cell_angle_gamma 62.08090181
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040399 | null | null | 0.000012 | 7,240.195134 | 170.192932 |
[
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1.6875426683360593,
4.841269401174592... | [
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6.959205727626087,
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] | [
58,
58,
58,
58,
58,
58,
58,
58,
14,
44,
44
] | [
1,
1,
1
] | alex<agm003518387> | Ce8SiRu2 | C2/m | Ce-Ru-Si | 11 | # generated using pymatgen
data_Ce8SiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90849261
_cell_length_b 7.98581572
_cell_length_c 7.98581572
_cell_angle_alpha 116.44181710
_cell_angle_beta 98.09901939
_cell_angle_gamma 98.09901939
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.089453 | null | null | 0.001103 | 3,789.41571 | 83.980621 |
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1.4495668212470796,
0.9961679790344237,
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0,
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] | [
49,
5,
5,
77,
77
] | [
1,
1,
1
] | alex<agm002910470> | In(BIr)2 | I4/mmm | B-In-Ir | 5 | # generated using pymatgen
data_In(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96943552
_cell_length_b 2.96943552
_cell_length_c 7.62290474
_cell_angle_alpha 101.23132323
_cell_angle_beta 101.23132323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.005474 | null | null | -0 | 7,240.195134 | 204.629807 |
[
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3.315738626639996,
7.269696423525754,
1.8706034995787781,
1.4658047... | [
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2.3439966981742,
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1.1719983490752939,
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6.26008529
] | [
49,
49,
5,
5,
5,
5,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002254825> | In2B4Ir5 | Cm | B-In-Ir | 11 | # generated using pymatgen
data_In2B4Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53687611
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_cell_angle_gamma 60.02503622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061035 | null | null | 0.000012 | 7,529.900362 | 198.187042 |
[
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64,
64,
44,
44,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-582826 | GdRuC2 | Cmcm | C-Gd-Ru | 8 | # generated using pymatgen
data_GdRuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37658603
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_chemical_formula_structural ... | 0 | 0 | null | 0.128275 | 4,632.851222 | 197.082336 |
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21,
21,
83,
83
] | [
1,
1,
1
] | alex<agm002314126> | LaScBi | I4/mmm | Bi-La-Sc | 6 | # generated using pymatgen
data_LaScBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63036307
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_chemical_formula_structural ... | 0.022773 | null | null | 0.008668 | 4,802.928424 | 62.472183 |
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57,
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21,
21,
83,
83
] | [
1,
1,
1
] | alex<agm003606933> | LaScBi | P4/nmm | Bi-La-Sc | 6 | # generated using pymatgen
data_LaScBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56258015
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_chemical_formula_structural ... | 0.021438 | null | null | 0.003156 | 4,802.928424 | 60.85099 |
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57,
21,
83,
83
] | [
1,
1,
1
] | alex<agm001962265> | LaScBi2 | R-3m | Bi-La-Sc | 4 | # generated using pymatgen
data_LaScBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51231777
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026464 | null | null | 0 | 5,218.606849 | 51.460423 |
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57,
57,
21,
21,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003015451> | La2ScBi2 | P4/mbm | Bi-La-Sc | 10 | # generated using pymatgen
data_La2ScBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56473012
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089187 | null | null | 0.005583 | 4,821.313621 | 53.833828 |
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56,
58,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003768770> | BaCeI6 | R-3 | Ba-Ce-I | 8 | # generated using pymatgen
data_BaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02257869
_cell_length_b 8.02257869
_cell_length_c 8.68630946
_cell_angle_alpha 62.49704030
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01973 | null | null | 0 | 4,240.242956 | 5.765432 |
[
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] | [
39,
49,
47,
47
] | [
1,
1,
1
] | mp-569823 | YInAg2 | Fm-3m | Ag-In-Y | 4 | # generated using pymatgen
data_YInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95422939
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_cell_length_c 4.95422939
_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000007 | 1,818.580354 | 66.879234 |
[
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] | [
39,
49,
49,
47
] | [
1,
1,
1
] | alex<agm003167574> | YIn2Ag | P4/mmm | Ag-In-Y | 4 | # generated using pymatgen
data_YIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48757260
_cell_length_b 4.59219044
_cell_length_c 4.59219044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048339 | null | null | -0.000001 | 1,973.318148 | 62.614796 |
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58,
58,
58,
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002316735> | Ce3(SiRu)4 | Immm | Ce-Ru-Si | 11 | # generated using pymatgen
data_Ce3(SiRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09221076
_cell_length_b 4.23236022
_cell_length_c 12.27235587
_cell_angle_alpha 99.92940844
_cell_angle_beta 99.59744298
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.093073 | null | null | 0.000382 | 4,962.443621 | 131.66037 |
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3.3093800887052667,
2.3679136789417843,
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6.95168738870526... | [
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] | [
39,
39,
49,
49,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm002323514> | YIn2Ag | Cmcm | Ag-In-Y | 8 | # generated using pymatgen
data_YIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70938972
_cell_length_b 6.01216511
_cell_length_c 7.28461460
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.62101977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05306 | null | null | -0 | 1,973.318148 | 64.501183 |
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39,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003204332> | YInAg4 | F-43m | Ag-In-Y | 6 | # generated using pymatgen
data_YInAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60848555
_cell_length_b 5.60848555
_cell_length_c 5.60848555
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018748 | null | null | 0.000001 | 1,676.414902 | 73.00605 |
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1.4546696493... | [
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49,
49,
49,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm001019198> | YInAg | Pmma | Ag-In-Y | 18 | # generated using pymatgen
data_YInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64641694
_cell_length_b 8.09598672
_cell_length_c 14.58221457
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052796 | null | null | -0.000003 | 1,963.486199 | 64.818558 |
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39,
39,
49,
49,
49,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002192549> | YInAg | P-62m | Ag-In-Y | 9 | # generated using pymatgen
data_YInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01193912
_cell_length_b 7.85806434
_cell_length_c 7.85806434
_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 | 0.000003 | 1,963.486199 | 70.246849 |
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] | [
39,
39,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm002192548> | YInAg | P6_3/mmc | Ag-In-Y | 6 | # generated using pymatgen
data_YInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84248700
_cell_length_b 4.84248700
_cell_length_c 7.15201251
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032838 | null | null | -0.000002 | 1,963.486199 | 63.238667 |
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1.205567065,... | [
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39,
49,
49,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002323513> | YInAg | Pnma | Ag-In-Y | 12 | # generated using pymatgen
data_YInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82226826
_cell_length_b 7.26425944
_cell_length_c 8.24641123
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.022811 | null | null | -0 | 1,963.486199 | 65.068329 |
[
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6.8270117444879... | [
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] | [
39,
39,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003597905> | YInAg | C2/m | Ag-In-Y | 6 | # generated using pymatgen
data_YInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77485590
_cell_length_b 5.96507462
_cell_length_c 6.09081882
_cell_angle_alpha 74.42340115
_cell_angle_beta 66.92276666
_cell_angle_gamma 66.40716841
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.049545 | null | null | -0.000051 | 1,963.486199 | 63.158382 |
[
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] | [
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0,
0,
4.90018899
] | [
39,
49,
47
] | [
1,
1,
1
] | alex<agm003160754> | YInAg | P-6m2 | Ag-In-Y | 3 | # generated using pymatgen
data_YInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45529788
_cell_length_b 4.90018899
_cell_length_c 4.90018899
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018868 | null | null | 0.004233 | 1,963.486199 | 62.50399 |
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39,
39,
49,
47
] | [
1,
1,
1
] | alex<agm002192443> | Y2InAg | Fm-3m | Ag-In-Y | 4 | # generated using pymatgen
data_Y2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27569548
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000004 | 2,104.784819 | 63.11145 |
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39,
39,
49,
47
] | [
1,
1,
1
] | alex<agm003188271> | Y2InAg | Amm2 | Ag-In-Y | 4 | # generated using pymatgen
data_Y2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66433111
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_chemical_formula_structural ... | 0.057362 | null | null | -0 | 2,104.784819 | 61.794109 |
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81,
29,
29,
29,
29,
34,
34,
34
] | [
1,
1,
1
] | mp-1025447 | TlCu4Se3 | P4/mmm | Cu-Se-Tl | 8 | # generated using pymatgen
data_TlCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91235204
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39,
39,
49,
47
] | [
1,
1,
1
] | alex<agm003189802> | Y2InAg | P4/mmm | Ag-In-Y | 4 | # generated using pymatgen
data_Y2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71629318
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015944 | null | null | 0 | 2,104.784819 | 61.037395 |
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39,
39,
49,
47
] | [
1,
1,
1
] | alex<agm001230595> | Y2InAg | P4/mmm | Ag-In-Y | 4 | # generated using pymatgen
data_Y2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70842360
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023884 | null | null | 0.001294 | 2,104.784819 | 65.467339 |
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39,
39,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003338394> | Y3(InAg2)2 | C2/m | Ag-In-Y | 9 | # generated using pymatgen
data_Y3(InAg2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78196084
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_cell_angle_beta 73.66978870
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_symmetry_Int_Tables_number 1
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0,
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39,
39,
39,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003436473> | Y3InAg2 | P4/mmm | Ag-In-Y | 6 | # generated using pymatgen
data_Y3InAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68701526
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004001 | null | null | 0.000005 | 2,051.214007 | 56.881737 |
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49,
49,
49,
47,
47,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003587735> | YIn3Ag8 | P3m1 | Ag-In-Y | 12 | # generated using pymatgen
data_YIn3Ag8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63811858
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069816 | null | null | 0.000001 | 1,641.732703 | 71.162727 |
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39,
39,
39,
39,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002359481> | Y2InAg2 | P4/mbm | Ag-In-Y | 10 | # generated using pymatgen
data_Y2InAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75956649
_cell_length_b 8.05970713
_cell_length_c 8.05970713
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009496 | null | null | -0.000004 | 1,955.239305 | 60.874378 |
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0,
12.22702316
] | [
39,
39,
39,
49,
49,
47
] | [
1,
1,
1
] | alex<agm003436472> | Y3In2Ag | P4/mmm | Ag-In-Y | 6 | # generated using pymatgen
data_Y3In2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56477570
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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 ... | 0.004873 | null | null | 0.000477 | 2,157.739456 | 62.387154 |
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57,
57,
32,
32,
79,
79
] | [
1,
1,
1
] | mp-610631 | LaGeAu | P6_3mc | Au-Ge-La | 6 | # generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55606745
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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 | 0 | null | -0 | 1,874.092935 | 65.971115 |
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] | [
57,
32,
79
] | [
1,
1,
1
] | alex<agm001258654> | LaGeAu | P3m1 | Au-Ge-La | 3 | # generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12324655
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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_structural ... | 0.066946 | null | null | 0.001793 | 1,874.092935 | 64.656273 |
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57,
32,
32,
79,
79
] | [
1,
1,
1
] | alex<agm003067011> | LaGeAu | P6_3/mmc | Au-Ge-La | 6 | # generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52701007
_cell_length_b 4.52701007
_cell_length_c 8.20518084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040895 | null | null | -0 | 1,874.092935 | 64.988037 |
[
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] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1039217 | MgCd2 | P6_3/mmc | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15253589
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_cell_length_c 15.67306800
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084782 | 0 | null | -0.00002 | 1,221.951454 | 42.747562 |
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81,
81,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-14090 | TlCuSe2 | I-42d | Cu-Se-Tl | 8 | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95464000
_cell_length_b 5.95464000
_cell_length_c 7.33261256
_cell_angle_alpha 113.95619558
_cell_angle_beta 113.95619558
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | 46.697421 | -0.000002 | 4,048.048101 | 33.348125 |
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] | [
57,
57,
32,
32,
79,
79
] | [
1,
1,
1
] | alex<agm003066985> | LaGeAu | C2/m | Au-Ge-La | 6 | # generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49221049
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_cell_angle_gamma 68.46122201
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066984 | null | null | -0.000001 | 1,874.092935 | 62.27663 |
[
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... | [
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57,
57,
57,
57,
57,
32,
32,
79,
79
] | [
1,
1,
1
] | alex<agm003727755> | La3GeAu | P-1 | Au-Ge-La | 10 | # generated using pymatgen
data_La3GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09668187
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_cell_length_c 8.17111604
_cell_angle_alpha 81.86390568
_cell_angle_beta 76.34165494
_cell_angle_gamma 77.32044351
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085894 | null | null | 0.000374 | 2,370.317605 | 43.364689 |
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