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,
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0,
2.1004420829415062,
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58,
14,
14,
79,
79
] | [
1,
1,
1
] | mp-5173 | Ce(SiAu)2 | I4/mmm | Au-Ce-Si | 5 | # generated using pymatgen
data_Ce(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33650000
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_cell_length_c 5.96414949
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_cell_angle_beta 111.31820380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.00627 | 1,498.531956 | 104.774376 |
[
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58,
58,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003623796> | Ce2SiAu | Fmmm | Au-Ce-Si | 8 | # generated using pymatgen
data_Ce2SiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20089347
_cell_length_b 6.20089347
_cell_length_c 6.27164134
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_symmetry_Int_Tables_number 1
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[
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] | [
58,
58,
14,
79
] | [
1,
1,
1
] | alex<agm001120455> | Ce2SiAu | P4/mmm | Au-Ce-Si | 4 | # generated using pymatgen
data_Ce2SiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79927252
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065196 | null | null | 0.016722 | 2,164.666048 | 81.389519 |
[
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58,
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58,
14,
14,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003411995> | Ce2Si3Au | Fmmm | Au-Ce-Si | 12 | # generated using pymatgen
data_Ce2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95682935
_cell_length_b 5.95682935
_cell_length_c 8.30136065
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_cell_angle_beta 110.57875827
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.009641 | 2,048.146561 | 88.929474 |
[
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3.0065406321431376,
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58,
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58,
58,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003395752> | Ce2Si2Au | C2/m | Au-Ce-Si | 10 | # generated using pymatgen
data_Ce2Si2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35999920
_cell_length_b 5.75639768
_cell_length_c 9.52336577
_cell_angle_alpha 82.44847725
_cell_angle_beta 76.76705588
_cell_angle_gamma 67.74626203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015884 | null | null | 0.000613 | 2,103.338537 | 88.740387 |
[
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3.1763353... | [
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58,
58,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002185972> | CeSi2Au | Cmcm | Au-Ce-Si | 8 | # generated using pymatgen
data_CeSi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23511380
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053031 | null | null | 0.010324 | 1,748.228683 | 97.597733 |
[
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] | [
58,
58,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002317950> | CeSiAu | P6_3/mmc | Au-Ce-Si | 6 | # generated using pymatgen
data_CeSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30233231
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001771 | null | null | 0.015267 | 1,805.775819 | 96.294571 |
[
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0,
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] | [
58,
14,
79
] | [
1,
1,
1
] | alex<agm001261281> | CeSiAu | P3m1 | Au-Ce-Si | 3 | # generated using pymatgen
data_CeSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07285158
_cell_length_b 4.32460244
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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 ... | 0.000637 | null | null | 0.011543 | 1,805.775819 | 95.467415 |
[
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0.7303692029439... | [
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0,
5.566414370039471
] | [
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-390 | TiO2 | I4_1/amd | O-Ti | 6 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80271000
_cell_length_b 3.80271000
_cell_length_c 5.56641437
_cell_angle_alpha 109.97293745
_cell_angle_beta 109.97293745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006398 | 2.0586 | 179.321508 | -0 | 1,159.277187 | 183.929062 |
[
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2.500911451945236,
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2.085899039... | [
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0,
8.21045186
] | [
58,
58,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002187192> | CeSiAu | P6_3mc | Au-Ce-Si | 6 | # generated using pymatgen
data_CeSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33170570
_cell_length_b 4.33170570
_cell_length_c 8.21045186
_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 | 0.015101 | 1,805.775819 | 93.648514 |
[
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0,
4.31645087
] | [
58,
14,
79
] | [
1,
1,
1
] | alex<agm002187193> | CeSiAu | P-6m2 | Au-Ce-Si | 3 | # generated using pymatgen
data_CeSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07814756
_cell_length_b 4.31645087
_cell_length_c 4.31645087
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000857 | null | null | 0.012195 | 1,805.775819 | 94.023888 |
[
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3.... | [
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7.18578701
] | [
58,
58,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002318718> | CeSiAu2 | Cmcm | Au-Ce-Si | 8 | # generated using pymatgen
data_CeSiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28970616
_cell_length_b 5.67391976
_cell_length_c 7.18578701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.21106816
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046596 | null | null | 0.002738 | 1,523.439724 | 102.064934 |
[
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] | [
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0,
0,
3.817087
] | [
24,
24,
24,
77,
7
] | [
1,
1,
1
] | mp-505628 | Cr3IrN | Pm-3m | Cr-Ir-N | 5 | # generated using pymatgen
data_Cr3IrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81708700
_cell_length_b 3.81708700
_cell_length_c 3.81708700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035346 | 0 | null | 0.014418 | 6,614.165406 | 279.695251 |
[
-1.1193437071524695e-16,
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1.8280269999999998,
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3.0745590026690004,
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] | [
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0,
8.108891
] | [
40,
40,
32,
32,
16,
16
] | [
1,
1,
1
] | mp-4997 | ZrGeS | P4/nmm | Ge-S-Zr | 6 | # generated using pymatgen
data_ZrGeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65605400
_cell_length_b 3.65605400
_cell_length_c 8.10889100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0 | 0 | 119.358811 | 0.000054 | 2,078.627462 | 125.593407 |
[
0,
0,
0,
2.639974538915784,
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2.260402760566563,
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1.2204826430915634,
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] | [
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5.846419490937124
] | [
66,
25,
25,
14,
14
] | [
1,
1,
1
] | mp-4985 | Dy(MnSi)2 | I4/mmm | Dy-Mn-Si | 5 | # generated using pymatgen
data_Dy(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89529800
_cell_length_b 3.89529800
_cell_length_c 5.84641949
_cell_angle_alpha 109.45918932
_cell_angle_beta 109.45918932
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.044712 | 2,306.208106 | 127.519409 |
[
0,
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1.8816726149999998,
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3.0154889955745716,
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1.507... | [
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4.523233493361857,
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0,
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] | [
66,
25,
25,
25,
14,
14
] | [
1,
1,
1
] | alex<agm002316038> | DyMn3Si2 | P6/mmm | Dy-Mn-Si | 6 | # generated using pymatgen
data_DyMn3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76334523
_cell_length_b 5.22298015
_cell_length_c 5.22298015
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.070848 | null | null | 0.05729 | 2,233.688779 | 140.630081 |
[
0.389014875097098,
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1.7105421689731888,
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0.9925264,
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1.2468088510169975,
2.9775792,
5.482358780705384,
2.5873534618613343,
0.9925264,
2.5... | [
3.834162312878332,
0,
-0.8719727568915421,
-2.430988557658491e-16,
3.9701056,
2.430988557658491e-16,
0,
0,
8.86560789
] | [
66,
66,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002186304> | DyMnSi2 | Cmcm | Dy-Mn-Si | 8 | # generated using pymatgen
data_DyMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93206525
_cell_length_b 3.97010560
_cell_length_c 8.86560789
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.81239694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023016 | null | null | 0.02924 | 2,407.849788 | 110.159813 |
[
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0.9440596749999998,
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2.684225515814578,
2.832179025,
1.688890697196933,
4.712461010434948,
2.8321790249999994,
3.685683935499385,
3.6186880806622126,
0.94405... | [
3.7762387,
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4.360549477177677,
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0,
8.17132426
] | [
66,
66,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002240335> | DyMnSi2 | P2_1/m | Dy-Mn-Si | 8 | # generated using pymatgen
data_DyMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77623870
_cell_length_b 4.42882099
_cell_length_c 8.17132426
_cell_angle_alpha 100.07332419
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04037 | null | null | 0.014662 | 2,407.849788 | 108.22319 |
[
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2.5666949842564564,
3.63106575421891,
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3.647760644727942,
8.79851383189045,
2... | [
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25,
25,
25,
25,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003619912> | DyMnSi2 | Pnma | Dy-Mn-Si | 16 | # generated using pymatgen
data_DyMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83533993
_cell_length_b 7.12857742
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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 ... | 0.035363 | null | null | 0.029431 | 2,407.849788 | 106.760338 |
[
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0.06567544166091938,
1.9766186620069892,
3.2511852782296975,
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3.1037162551690365,
0.1630227336262675,
1.1817467739636636,
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0,
0,
5.47203911
] | [
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-34688 | TiO2 | C2/c | O-Ti | 6 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82734912
_cell_length_b 3.82734912
_cell_length_c 5.47203911
_cell_angle_alpha 109.89336061
_cell_angle_beta 109.89336061
_cell_angle_gamma 90.01314714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008085 | 2.1755 | 181.996623 | 0 | 1,159.277187 | 187.273849 |
[
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3.470951061911768,
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0,
5.632579882102618
] | [
66,
66,
25,
14,
14
] | [
1,
1,
1
] | alex<agm002318261> | Dy2MnSi2 | Immm | Dy-Mn-Si | 5 | # generated using pymatgen
data_Dy2MnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99156031
_cell_length_b 5.54299431
_cell_length_c 5.63257988
_cell_angle_alpha 119.47525043
_cell_angle_beta 110.75225804
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.058319 | null | null | 0.024779 | 2,665.754114 | 91.744141 |
[
2.1773341924451546,
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8.78544488653909,
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1.9426775711490034,
1.3145175895076855,
3.5869572858884156,
3.4310655031075576,
1.2396710382759188,
0.3922729154917663,
3.749757312802... | [
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5.383236099838496,
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0,
9.02819697
] | [
66,
66,
66,
66,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002240336> | Dy2MnSi2 | C2/m | Dy-Mn-Si | 10 | # generated using pymatgen
data_Dy2MnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12831990
_cell_length_b 5.77279459
_cell_length_c 9.02819697
_cell_angle_alpha 82.47450156
_cell_angle_beta 76.78329034
_cell_angle_gamma 69.04915736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017816 | null | null | 0.016436 | 2,665.754114 | 87.83744 |
[
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1.44707101564504,
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0,
0,
7.17252377
] | [
66,
66,
25,
25,
14,
14
] | [
1,
1,
1
] | alex<agm002317318> | DyMnSi | P4/nmm | Dy-Mn-Si | 6 | # generated using pymatgen
data_DyMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91148252
_cell_length_b 3.91148252
_cell_length_c 7.17252377
_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 | 0.035726 | 2,568.894079 | 97.080574 |
[
6.765168544014571,
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11.717615639999998,
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6.92698154354245,
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4.898115622592922,
9.9048138682537,
5.718546953109414,
1.4801464485305764,
5.718673651746... | [
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6.3782620711234985,
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0,
7.81174376
] | [
55,
55,
74,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-541753 | Cs2WBr6 | Fm-3m | Br-Cs-W | 9 | # generated using pymatgen
data_Cs2WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81174376
_cell_length_b 7.81174376
_cell_length_c 7.81174376
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 12.11706 | null | 6,128.034456 | 11.918945 |
[
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4.723650609561564,
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0.7912584925082686,
0.541157915647608,
2.3202069276693686,
2.0145353986303838,
3.684868132935734,
4... | [
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3.4189590551574756,
2.3653933807222405,
6.078845518677593,
3.4189590551574756,
0,
0,
7.93176064
] | [
55,
74,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003770051> | CsWBr6 | R-3m | Br-Cs-W | 8 | # generated using pymatgen
data_CsWBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36455903
_cell_length_b 7.36455903
_cell_length_c 7.93176064
_cell_angle_alpha 62.33863504
_cell_angle_beta 62.33863504
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008107 | null | null | 0.003179 | 6,149.40739 | 9.33595 |
[
1.9318699456301016,
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6.87876224064452,
2.8647082122232925,
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4.454785221186367,
4.654015877653238,
6.3581138113407,
1.0035165795323195,
1.1378336562064764,
3.57319707718231... | [
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6.0624978052546314,
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9.50393105945037
] | [
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
8
] | [
1,
1,
1
] | alex<agm003526675> | Na8Hg2O | C2/m | Hg-Na-O | 11 | # generated using pymatgen
data_Na8Hg2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13943591
_cell_length_b 6.45160911
_cell_length_c 9.50393106
_cell_angle_alpha 109.22591040
_cell_angle_beta 105.68716257
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.089557 | null | null | 0 | 2,235.272407 | 16.549742 |
[
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2.38694761652022,
1.1792385173688926,
5.162401927153158,
3.096521582303721,
3.9934767727241813,
2.3... | [
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5.632456742592298,
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0,
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] | [
11,
11,
11,
80,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003337916> | Na3(HgO2)2 | C2/m | Hg-Na-O | 9 | # generated using pymatgen
data_Na3(HgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59584730
_cell_length_b 5.98507364
_cell_length_c 7.22924288
_cell_angle_alpha 76.98906768
_cell_angle_beta 75.59931222
_cell_angle_gamma 72.51829483
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.027395 | null | null | 0.007079 | 2,452.773637 | 36.780964 |
[
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1.464515814307769e-16,
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2.39173583
] | [
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2.929031628615538e-16,
0,
0,
4.78347166
] | [
66,
47,
82,
82
] | [
1,
1,
1
] | alex<agm001195470> | DyAgPb2 | P4/mmm | Ag-Dy-Pb | 4 | # generated using pymatgen
data_DyAgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49722100
_cell_length_b 4.78347166
_cell_length_c 4.78347166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017483 | null | null | 0.000035 | 2,045.488503 | 64.591156 |
[
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1.9249268099999999,
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0,
0,
6.48420229
] | [
66,
47,
47,
82
] | [
1,
1,
1
] | alex<agm001134058> | DyAg2Pb | P4/mmm | Ag-Dy-Pb | 4 | # generated using pymatgen
data_DyAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84985362
_cell_length_b 3.84985362
_cell_length_c 6.48420229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089598 | null | null | -0.000016 | 2,013.43982 | 54.264557 |
[
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] | [
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2.53299721,
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0,
5.065994419999999
] | [
66,
47,
47,
82
] | [
1,
1,
1
] | alex<agm002194615> | DyAg2Pb | Fm-3m | Ag-Dy-Pb | 4 | # generated using pymatgen
data_DyAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06599442
_cell_length_b 5.06599442
_cell_length_c 5.06599442
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046746 | null | null | -0 | 2,013.43982 | 57.966557 |
[
0.020172501624346584,
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1.0877637154224034,
2.842256466487054,
2.8672159452777444,
3.135123992... | [
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3.5274364519511215e-16,
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0,
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] | [
22,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-553432 | TiO2 | P3_121 | O-Ti | 9 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76074090
_cell_length_b 5.76074090
_cell_length_c 6.33433153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.043741 | 3.421 | 14.03255 | 0.000014 | 1,159.277187 | 5.749082 |
[
2.197459465,
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2.312360685,
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] | [
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2.831825111359431e-16,
0,
0,
4.62472137
] | [
66,
47,
47,
82
] | [
1,
1,
1
] | alex<agm001195129> | DyAg2Pb | P4/mmm | Ag-Dy-Pb | 4 | # generated using pymatgen
data_DyAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39491893
_cell_length_b 4.62472137
_cell_length_c 4.62472137
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092959 | null | null | 0.000013 | 2,013.43982 | 54.57066 |
[
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0.11517239370992804,
1.492558586913615,
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] | [
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4.129380065057882,
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5.1005649672871485
] | [
66,
47,
47,
82
] | [
1,
1,
1
] | alex<agm003635290> | DyAg2Pb | I4/mmm | Ag-Dy-Pb | 4 | # generated using pymatgen
data_DyAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98406204
_cell_length_b 4.98406204
_cell_length_c 5.10056497
_cell_angle_alpha 119.24725300
_cell_angle_beta 119.24725300
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046715 | null | null | 0.00001 | 2,013.43982 | 59.439545 |
[
0,
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1.9949727967989648,
1.8650422049999997,
1.865042205,
3.7509286200000003,
1.8650422049999997,
1.865042205,
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] | [
3.73008441,
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3.73008441,
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0,
0,
7.50185724
] | [
66,
66,
47,
82
] | [
1,
1,
1
] | alex<agm001134060> | Dy2AgPb | P4/mmm | Ag-Dy-Pb | 4 | # generated using pymatgen
data_Dy2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73008441
_cell_length_b 3.73008441
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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 ... | 0.094475 | null | null | 0.000791 | 2,392.675468 | 51.478764 |
[
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] | [
66,
66,
66,
66,
47,
47,
82,
82
] | [
1,
1,
1
] | alex<agm003629388> | Dy2AgPb | P2_1/m | Ag-Dy-Pb | 8 | # generated using pymatgen
data_Dy2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68233924
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_cell_length_c 7.90894918
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064818 | null | null | 0 | 2,392.675468 | 57.131081 |
[
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0,
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] | [
66,
66,
47,
82
] | [
1,
1,
1
] | alex<agm001195458> | Dy2AgPb | P4/mmm | Ag-Dy-Pb | 4 | # generated using pymatgen
data_Dy2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05868596
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077713 | null | null | 0.004594 | 2,392.675468 | 65.450768 |
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0,
0,
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0,
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] | [
66,
66,
47,
82
] | [
1,
1,
1
] | alex<agm002194727> | Dy2AgPb | Fm-3m | Ag-Dy-Pb | 4 | # generated using pymatgen
data_Dy2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29311212
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064979 | null | null | 0.009476 | 2,392.675468 | 59.925095 |
[
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0,
7.91398824
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66,
66,
66,
66,
47,
47,
47,
47,
82,
82
] | [
1,
1,
1
] | alex<agm002326733> | Dy2Ag2Pb | P4/mbm | Ag-Dy-Pb | 10 | # generated using pymatgen
data_Dy2Ag2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95734927
_cell_length_b 7.91398824
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_chemical_formula_structural ... | 0.045246 | null | null | 0.000217 | 2,249.510734 | 58.275867 |
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66,
47,
47,
47,
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82,
82
] | [
1,
1,
1
] | alex<agm003477893> | Dy5Ag2Pb | I4/mcm | Ag-Dy-Pb | 16 | # generated using pymatgen
data_Dy5Ag2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08052237
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_chemical_formula_structura... | 0.04059 | null | null | -0.000003 | 2,585.111593 | 55.631474 |
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66,
47,
47,
47,
47,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003395133> | Dy(AgPb)2 | Cmcm | Ag-Dy-Pb | 10 | # generated using pymatgen
data_Dy(AgPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56978955
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_chemical_formula_structur... | 0.026629 | null | null | 0.000272 | 1,957.645347 | 53.352406 |
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47,
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51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003701716> | Ag12SbO7 | R-3 | Ag-O-Sb | 20 | # generated using pymatgen
data_Ag12SbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13372035
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_cell_angle_gamma 106.82071639
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.074282 | null | null | 0.000001 | 1,493.394968 | 71.34668 |
[
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2.584... | [
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22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-554278 | TiO2 | C2/m | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76693600
_cell_length_b 6.43536802
_cell_length_c 6.61621224
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.6774 | 180.8272 | 0 | 1,159.277187 | 143.640259 |
[
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] | [
47,
47,
47,
47,
47,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003658307> | Ag5SbO4 | C2/m | Ag-O-Sb | 10 | # generated using pymatgen
data_Ag5SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13927582
_cell_length_b 6.82140721
_cell_length_c 7.31252728
_cell_angle_alpha 101.53884959
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.086822 | null | null | 0.000008 | 1,656.409487 | 70.014114 |
[
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2.06159884525... | [
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0,
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] | [
47,
47,
47,
47,
47,
51,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003672656> | Ag5SbO5 | C2/m | Ag-O-Sb | 11 | # generated using pymatgen
data_Ag5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07552279
_cell_length_b 6.52530927
_cell_length_c 7.01342120
_cell_angle_alpha 108.69127835
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.19703724
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.060277 | null | null | 0.000003 | 1,631.44402 | 88.898407 |
[
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51,
15,
15,
8,
8,
8,
8,
8,
8,
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8
] | [
1,
1,
1
] | mp-554822 | CsSb(PO4)2 | P-3 | Cs-O-P-Sb | 12 | # generated using pymatgen
data_CsSb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91435451
_cell_length_b 4.91435451
_cell_length_c 9.38708300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 2.958 | null | 0.00001 | 3,579.211472 | 28.406965 |
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3.9293822718605553,
3.4515728109198185,
1.066436190762475,... | [
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51,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177515> | CsSb(PO4)2 | R-3 | Cs-O-P-Sb | 12 | # generated using pymatgen
data_CsSb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91355858
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_cell_length_c 9.80074470
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.000243 | null | null | -0.000094 | 3,579.211472 | 28.416199 |
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... | [
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-542024 | Sc2GaB2Rh5 | P4/mbm | B-Ga-Rh-Sc | 20 | # generated using pymatgen
data_Sc2GaB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09768358
_cell_length_b 9.31012479
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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_structura... | 0 | 0 | null | 0.000091 | 6,749.995287 | 186.343689 |
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9,
9,
9
] | [
1,
1,
1
] | alex<agm004498255> | Cs2KCo3F12 | R-3m | Co-Cs-F-K | 18 | # generated using pymatgen
data_Cs2KCo3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54664765
_cell_length_b 7.54664765
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.005667 | null | null | 0.019572 | 3,798.425701 | 25.487242 |
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9,
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004938348> | CsK2CoF6 | P2_1/c | Co-Cs-F-K | 20 | # generated using pymatgen
data_CsK2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19313361
_cell_length_b 6.74564433
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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 ... | 0.035763 | null | null | -0.000139 | 4,402.188801 | 19.151556 |
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12.151115042566792
] | [
55,
55,
19,
27,
27,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592178> | Cs2KCo2F7 | I4/mmm | Co-Cs-F-K | 12 | # generated using pymatgen
data_Cs2KCo2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19427881
_cell_length_b 4.19427881
_cell_length_c 12.15103497
_cell_angle_alpha 99.93729395
_cell_angle_beta 99.93490510
_cell_angle_gamma 90.01315451
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.036073 | null | null | 0.028942 | 4,307.752709 | 56.190037 |
[
0,
0,
0,
1.1916298276231212,
3.183340444211111,
1.8506038838371854,
4.584330453744309,
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3.703138541443752,
4.584330453744309,
3.183340444211111,
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3.3927006261211883,
0,
5.885469247606567,
0,
0,
4.03293459,
1.1916298276231212,
3.18334044421111... | [
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3.705069315213133,
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6.366680888422222,
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0,
8.06586918
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55,
55,
55,
19,
19,
19,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004685420> | Cs3K3CoF8 | R-3m | Co-Cs-F-K | 15 | # generated using pymatgen
data_Cs3K3CoF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73105483
_cell_length_b 7.74038055
_cell_length_c 8.06586918
_cell_angle_alpha 61.43413439
_cell_angle_beta 61.36389710
_cell_angle_gamma 60.03984695
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.045166 | null | null | 0.008595 | 4,985.230383 | 26.611189 |
[
0,
0,
0,
0,
0,
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3.706869661064883,
2.574685947500001,
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1.8534348305324408,
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0.732283... | [
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10.29874379
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27,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005072527> | CsKCoF6 | P-31c | Co-Cs-F-K | 18 | # generated using pymatgen
data_CsKCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42048659
_cell_length_b 6.42048659
_cell_length_c 10.29874379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.015817 | null | null | 0.005442 | 4,085.05055 | 15.845019 |
[
1.5936540002198227,
2.2312443197886864,
0.43408530472701146,
1.5936540005325246,
5.405223640243487,
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3.0751493592442354e-11,
0.31213338969231513,
5.779639133349229,
3.434530446197315e-10,
3.4861127101471157,
5.343575424123573,
4.0804389534513553e-10,
4.141722040769854... | [
3.187308,
0,
1.951663270048376e-16,
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5.717357029935802,
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0,
0,
7.30984774
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1039319 | Mg2Cd | C2/m | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18730800
_cell_length_b 6.12988593
_cell_length_c 7.30984774
_cell_angle_alpha 104.47476606
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.06893597
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05769 | 0 | null | 0.000005 | 1,058.491128 | 39.870022 |
[
0.7455157499999998,
2.8654327665599997,
6.095218498115,
2.23654725,
2.1035832334399998,
3.461246501885,
2.23654725,
0.38092476656,
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0.7455157499999997,
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1.316985998115,
0.7455157499999999,
1.4752114081119998,
4.48161893933,
2.23654725,
3.493804591888,
5... | [
2.982063,
0,
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4.969016,
3.042644769655992e-16,
0,
0,
9.556465
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22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-660768 | TiO2 | Pnma | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98206300
_cell_length_b 4.96901600
_cell_length_c 9.55646500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.05926 | null | null | -0.000008 | 1,159.277187 | 99.980453 |
[
0,
0,
0,
1.9659037399999997,
1.96590374,
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0,
4.57629846,
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1.96590374,
0,
1.4465414922009012,
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1.96590374,
7.706055427799099... | [
3.93180748,
0,
2.4075377226228103e-16,
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3.93180748,
2.4075377226228103e-16,
0,
0,
9.15259692
] | [
63,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-550566 | EuBi2ClO4 | P4/mmm | Bi-Cl-Eu-O | 8 | # generated using pymatgen
data_EuBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93180748
_cell_length_b 3.93180748
_cell_length_c 9.15259692
_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 | 4,577.448619 | 69.334061 |
[
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1.2205587585613544,
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3.405718131490449,
5.881811221438648,
-1.047880... | [
5.89887684,
0,
1.6710158094727398e-15,
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5.108577197235673,
3.6120203203352265e-16,
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0,
7.10236998
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56,
56,
56,
30,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673243> | Ba3ZnW2O9 | P-3m1 | Ba-O-W-Zn | 15 | # generated using pymatgen
data_Ba3ZnW2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89887684
_cell_length_b 5.89887684
_cell_length_c 7.10236998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.035893 | null | null | 0.009347 | 2,754.981525 | 117.904999 |
[
-1.2050724121038216e-16,
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1.162498136990725,
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0,
4.394330405,
1.9680325999999997,
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1.9680326,
2.8169347955523762,
1.9680326,
0,
5.971726014447623,
1.9680325999999997,
1.9680326,
2.410... | [
3.9360652,
0,
2.410144824207643e-16,
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3.9360652,
2.410144824207643e-16,
0,
0,
8.78866081
] | [
64,
64,
29,
29,
34,
34,
8,
8
] | [
1,
1,
1
] | mp-505262 | GdCuSeO | P4/nmm | Cu-Gd-O-Se | 8 | # generated using pymatgen
data_GdCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93606520
_cell_length_b 3.93606520
_cell_length_c 8.78866081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070096 | 0 | null | 0.102821 | 2,346.175869 | 77.771484 |
[
3.1017307649999997,
2.2422114066225993,
0.06721088560783504,
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4.320304143119474,
6.034155242126991,
3.1017307649999997,
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4.096154530793812,
1.0339102549999997,
4.384386976212394,
2.0052115969410136,
3.1017307649999992,
6.2116805153208645,
-0.08136992... | [
4.13564102,
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2.5323497687827473e-16,
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6.562515549742073,
-1.7006057922651738,
0,
0,
7.80197192
] | [
70,
70,
83,
83,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002227898> | YbBiBrO2 | P2_1/m | Bi-Br-O-Yb | 10 | # generated using pymatgen
data_YbBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13564102
_cell_length_b 6.77928244
_cell_length_c 7.80197192
_cell_angle_alpha 104.52801549
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000016 | 4,773.299574 | 45.766617 |
[
1.4007277774999998,
3.0186607994946244,
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4.2021833325,
2.1229609785202914,
4.7831099760676015,
1.4007277774999998,
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3.669330697187617,
4.2021833325,
0.4357493092974795,
0.9817593867495669,
1.4007277775,
1.310580058718117,
2.9527856441561853,
4.20218... | [
5.60291111,
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3.430793578384322e-16,
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5.141621778014916,
-2.282084766062817,
0,
0,
6.93317485
] | [
70,
70,
83,
83,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002297588> | YbBiBrO2 | Cmcm | Bi-Br-O-Yb | 10 | # generated using pymatgen
data_YbBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60291111
_cell_length_b 5.62531647
_cell_length_c 6.93317485
_cell_angle_alpha 113.93381756
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.009924 | null | null | 0.000024 | 4,773.299574 | 51.910576 |
[
0,
0,
0,
1.9527729999999999,
1.952773,
2.498694689244,
1.9527729999999999,
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6.841277310756,
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0,
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7.968724010819999,
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1.952773,
7.968724010819999,
1.952773,
0,
1.37... | [
3.905546,
0,
2.3914572039113743e-16,
-2.3914572039113743e-16,
3.905546,
2.3914572039113743e-16,
0,
0,
9.339972
] | [
67,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-546625 | HoBi2BrO4 | P4/mmm | Bi-Br-Ho-O | 8 | # generated using pymatgen
data_HoBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90554600
_cell_length_b 3.90554600
_cell_length_c 9.33997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.3665 | null | 0.000003 | 4,956.551012 | 68.648781 |
[
0,
0,
0,
2.1150135,
2.1150135,
2.5901445129284405e-16,
2.1150135,
0,
2.707792225644,
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2.1150135,
0,
5.6571741110280005,
-1.2950722564642203e-16,
2.1150135,
2.2006778889720002
] | [
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2.5901445129284405e-16,
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4.230027,
2.5901445129284405e-16,
0,
0,
7.857852
] | [
21,
21,
21,
21,
51,
51
] | [
1,
1,
1
] | mp-7192 | Sc2Sb | P4/nmm | Sb-Sc | 6 | # generated using pymatgen
data_Sc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23002700
_cell_length_b 4.23002700
_cell_length_c 7.85785200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0 | 0 | 72.740025 | 0.004773 | 3,867.246913 | 74.791458 |
[
-0.1371507857882771,
2.040487066325572,
-0.5296091555457173,
2.0450911483707936,
8.996093072809781e-18,
7.897140294454284,
1.2428801270129304,
1.3292243688006182,
4.799394266864759,
2.573000598152102,
2.751749763850526,
1.5089185602540176,
0.5296361958875921,
0.5664305579468176,
2.045195... | [
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4.080974132651144,
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0,
0,
8.426749450698358
] | [
21,
21,
21,
21,
51,
51
] | [
1,
1,
1
] | alex<agm002184078> | Sc2Sb | I4/mmm | Sb-Sc | 6 | # generated using pymatgen
data_Sc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22510765
_cell_length_b 4.22510765
_cell_length_c 8.42674945
_cell_angle_alpha 104.51871183
_cell_angle_beta 104.51871183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034676 | null | null | 0.006158 | 3,867.246913 | 74.495651 |
[
0.513225668237684,
2.9743404692467776,
1.2708411594886506,
1.682019355638149,
1.9828936461645186,
-1.6233070017982822,
2.8508130430386136,
0.9914468230822593,
1.2708411582017176,
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0,
0
] | [
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0,
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3.965787292329037,
-1.6233070005113495,
0,
0,
5.788296321286933
] | [
21,
21,
21,
51
] | [
1,
1,
1
] | mp-978546 | Sc3Sb | I4/mmm | Sb-Sc | 4 | # generated using pymatgen
data_Sc3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33501602
_cell_length_b 4.33501602
_cell_length_c 5.78829632
_cell_angle_alpha 111.99118240
_cell_angle_beta 111.99118240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088401 | 0 | null | null | 3,978.092267 | 66.201965 |
[
3.7921277399999997,
0.9326017389502754,
4.813730374911036,
3.7921277399999993,
3.7025119221666096,
3.2145219849999997,
3.7921277399999997,
0.9326017389502754,
1.6153135950889637,
1.2640425799999997,
4.635113661116884,
-1.5992083899110388,
1.2640425799999997,
1.8652034779005509,
-4.576962... | [
5.05617032,
0,
3.096011399165924e-16,
-3.4092424216278366e-16,
5.5677154000671605,
-3.214521985000002,
0,
0,
6.42904397
] | [
21,
21,
21,
21,
21,
21,
51,
51
] | [
1,
1,
1
] | alex<agm003262044> | Sc3Sb | P6_3/mmc | Sb-Sc | 8 | # generated using pymatgen
data_Sc3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05617032
_cell_length_b 6.42904397
_cell_length_c 6.42904397
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08666 | null | null | 0.000357 | 3,978.092267 | 72.687683 |
[
0.9136724999999999,
2.199843635875,
7.6509918347940005,
2.7410175,
3.397281364125,
1.1220551652060005,
0.9136724999999997,
4.998406135875,
5.508578665206,
2.7410175,
0.598718864125,
3.264468334794,
2.7410175,
2.120218935625,
8.286248168064,
0.9136724999999998,
3.2372315747500005,
6... | [
3.65469,
0,
2.23785220518792e-16,
-3.4272506078388147e-16,
5.597125,
3.4272506078388147e-16,
0,
0,
8.773047
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-754672 | TiO2 | Pnma | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65469000
_cell_length_b 5.59712500
_cell_length_c 8.77304700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.0321 | 2.6982 | 68.305272 | -0.000013 | 1,159.277187 | 58.893414 |
[
2.532323095,
2.0984152659956488,
2.8355094557410907e-16,
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3.7130076640043512,
3.0851406850000003,
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0.8376386260637794,
1.5737277953059519,
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0.8376386260637794,
4.596553574694048,
2.5323230949999997,
4.97378430393622,
4.658... | [
5.06464619,
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3.101201372698669e-16,
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3.5584702448580163e-16,
0,
0,
6.17028137
] | [
21,
21,
21,
21,
21,
21,
51,
51
] | [
1,
1,
1
] | alex<agm003262045> | Sc3Sb | Pmmn | Sb-Sc | 8 | # generated using pymatgen
data_Sc3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06464619
_cell_length_b 5.81142293
_cell_length_c 6.17028137
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.084172 | null | null | 0.001369 | 3,978.092267 | 66.340302 |
[
1.2081757575,
0.8116199708923336,
2.3992453572440655,
3.6245272724999995,
5.1810160476729274,
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3.6245272724999995,
5.252871355083491,
2.4612149176916844,
1.2081757575,
0.883475278302898,
5.600658518499216,
1.2081757574999998,
3.867284576809201,
3.9503971357556735,
3... | [
4.83270303,
0,
2.9591771484596076e-16,
-3.713429945406591e-16,
6.064491325975825,
-1.4618662750642506,
0,
0,
6.32232655
] | [
21,
21,
21,
21,
21,
21,
51,
51
] | [
1,
1,
1
] | alex<agm003296617> | Sc3Sb | P2_1/m | Sb-Sc | 8 | # generated using pymatgen
data_Sc3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83270303
_cell_length_b 6.23819750
_cell_length_c 6.32232655
_cell_angle_alpha 103.55278806
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091186 | null | null | 0.000204 | 3,978.092267 | 67.876549 |
[
0.8242997351342936,
0.11146725060769319,
6.8642786175,
3.8512685751342937,
3.4117094393923066,
2.2880928725000005,
2.2026691048657057,
3.634643940607693,
6.8642786175,
5.229637944865706,
6.934886129392307,
2.288092872500001,
3.772332916287947,
1.3807493628143754,
8.818506523554605,
0.7... | [
6.05393768,
0,
3.7069677010247764e-16,
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7.04635338,
4.314647056239067e-16,
0,
0,
9.15237149
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003218491> | Sc3Sb | Pnma | Sb-Sc | 16 | # generated using pymatgen
data_Sc3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05393768
_cell_length_b 7.04635338
_cell_length_c 9.15237149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.089878 | null | null | -0.000026 | 3,978.092267 | 62.019909 |
[
1.4012609417064787,
2.244351435,
4.352412546864881,
0.6910710828304681,
0,
2.146514122846686,
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2.244351435,
1.3742689005172594e-16,
3.57404708446623,
0,
3.790782222814931,
2.8638572255902197,
2.244351435,
1.5848837987967357,
2.1325590836483492,
0,
-0.6865782... | [
4.2651181672966985,
0,
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4.48870287,
2.748537801034519e-16,
0,
0,
7.31045285
] | [
21,
21,
21,
21,
21,
51
] | [
1,
1,
1
] | alex<agm003198696> | Sc5Sb | Cmmm | Sb-Sc | 6 | # generated using pymatgen
data_Sc5Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48071331
_cell_length_b 4.48870287
_cell_length_c 7.31045285
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.84598367
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07165 | null | null | 0.003837 | 4,113.504444 | 63.157444 |
[
-9.530722159802832e-17,
1.5564850480054317,
0.8986370614555631,
5.09605356,
3.3401679906570796,
3.725721011455563,
5.040554897116111e-33,
1.5433784527705443e-17,
3.856893777088873,
2.54802678,
1.6322176795541703,
2.82708395,
2.54802678,
3.2644353591083406,
-6.789321734442429e-16,
2.548... | [
5.09605356,
0,
3.120432840268737e-16,
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4.896653038662511,
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0,
0,
5.6541679
] | [
21,
21,
21,
21,
21,
51
] | [
1,
1,
1
] | alex<agm003198694> | Sc5Sb | P-62m | Sb-Sc | 6 | # generated using pymatgen
data_Sc5Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09605356
_cell_length_b 5.65416790
_cell_length_c 5.65416790
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085815 | null | null | 0.004722 | 4,113.504444 | 63.940159 |
[
1.0177263316391886e-9,
3.219789325150662,
1.4753525255949569,
1.985481160523586,
1.6564749823218903,
4.64837778050836,
1.9854811415257396,
4.367661406740627,
3.5512902555021633,
1.98548116048748,
1.5422452725849027,
-0.18522090187469742,
1.0538327084989432e-9,
3.3340190348876493,
6.30895... | [
3.97096232,
0,
2.431513147361374e-16,
-1.9854811584586871,
4.876264307472552,
-1.7981805638966826,
0,
0,
7.92191087
] | [
21,
21,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003198692> | ScSb2 | C2/m | Sb-Sc | 6 | # generated using pymatgen
data_ScSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97096232
_cell_length_b 5.56359078
_cell_length_c 7.92191087
_cell_angle_alpha 108.85686311
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.90812371
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034669 | null | null | -0 | 3,571.423336 | 61.298367 |
[
0.9927036774999997,
5.662589356916168,
1.6046495120938071,
2.9781110325,
1.795834923083832,
8.446122117906194,
0.9927036774999999,
1.9333772169161683,
3.4207363029061932,
2.9781110324999998,
5.525047063083832,
6.6300353270938075,
0.9927036774999995,
6.909855906273872,
8.487351890748199,
... | [
3.97081471,
0,
2.431422762304363e-16,
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7.45842428,
4.566967710592451e-16,
0,
0,
10.05077163
] | [
21,
21,
21,
21,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002314842> | ScSb2 | Pnma | Sb-Sc | 12 | # generated using pymatgen
data_ScSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97081471
_cell_length_b 7.45842428
_cell_length_c 10.05077163
_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 | -0.000001 | 3,571.423336 | 61.642014 |
[
0.640443820492777,
1.1684605098960876,
-0.8731842039622623,
1.9213314614783323,
3.5053815296882616,
3.193468038113212,
3.1536290212963154,
0.6958146815231696,
3.2441656446560234,
2.783652225882828,
3.032735654576924,
0.28695773051691753,
-0.5918537393252061,
3.978027358061179,
-0.9238818... | [
5.544493346284161,
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-2.982718064313051,
4.673842039584349,
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0,
0,
5.8130206499999995
] | [
21,
21,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002184806> | ScSb2 | I4/mcm | Sb-Sc | 6 | # generated using pymatgen
data_ScSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81302065
_cell_length_b 5.81302065
_cell_length_c 5.81302065
_cell_angle_alpha 107.48304540
_cell_angle_beta 107.48304540
_cell_angle_gamma 113.52523052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065267 | null | null | 0.000004 | 3,571.423336 | 62.228905 |
[
1.5612331413003047,
1.7890402634377653,
4.24337011840941,
0.48336867795390065,
0.553899353061371,
1.3137770073829798,
2.639097604646709,
3.0241811738141604,
1.6009053396638702
] | [
3.6113209724096995,
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-1.3286877711345306,
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3.5780805268755307,
-1.3286877715905892,
0,
0,
5.57205788977197
] | [
21,
51,
51
] | [
1,
1,
1
] | alex<agm001850773> | ScSb2 | I4/mmm | Sb-Sc | 3 | # generated using pymatgen
data_ScSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84799303
_cell_length_b 3.84799303
_cell_length_c 5.57205789
_cell_angle_alpha 110.19972566
_cell_angle_beta 110.19972566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061611 | null | null | 0.000062 | 3,571.423336 | 62.386265 |
[
2.105161688836476,
2.281156848799476,
0.6661451464698624,
4.210323314530622,
4.696733900972048,
8.65119827256805,
3.5046305148686403,
2.3391302816110984,
3.562431108653249,
1.4169588459868236,
0,
2.8410137439011733,
5.60979218265522,
4.638760468160426,
4.22857624846188,
2.7933644891580... | [
4.210323335144856,
0,
1.3322902795625817,
2.1051616682222427,
6.9778907497715235,
0.6661451398642496,
0,
0,
7.318907999611082
] | [
21,
21,
21,
21,
21,
21,
21,
21,
51
] | [
1,
1,
1
] | alex<agm003267249> | Sc8Sb | I4/mmm | Sb-Sc | 9 | # generated using pymatgen
data_Sc8Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41608650
_cell_length_b 7.31890800
_cell_length_c 7.31890800
_cell_angle_alpha 84.77788224
_cell_angle_beta 72.44084768
_cell_angle_gamma 72.44084768
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.066102 | null | null | 0.003616 | 4,221.782364 | 59.150391 |
[
1.9069378515478888,
2.468834014533745,
1.8366602574643947,
0.9854387588802299,
2.3118147531159936,
4.715062889756142,
0,
0,
0,
1.6246401167638196,
3.8956796881235713,
0.4859405287644587,
0.6376881692966566,
3.34405128767122,
3.05116862441055,
2.6158562006642816,
3.314741703754612,
... | [
2.918670987744097,
0,
-0.609996428092767,
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4.780648767649738,
-0.1258116157382988,
0,
0,
7.2875311910516025
] | [
22,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-766454 | TiO2 | C2/m | O-Ti | 9 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98173372
_cell_length_b 4.78237625
_cell_length_c 7.28753119
_cell_angle_alpha 91.50747368
_cell_angle_beta 101.80478305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.059544 | 1.9292 | 154.988857 | null | 1,159.277187 | 140.513 |
[
5.511920151741803,
3.9605354008349054,
6.270028002452583,
2.7559600759038245,
3.9605354008349054,
5.247251418764876,
0.8292021611179567,
1.1386809385914687,
6.214592554710247,
7.438678066527672,
6.782389863078342,
5.302686866507211,
5.115741520602058,
5.537810861568021,
3.113090882209035... | [
5.511920151675958,
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2.045553167375413,
2.7559600759696696,
7.921070801669811,
1.022776584004708,
0,
0,
8.448949669837337
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003219512> | Sc5Sb3 | I4/mcm | Sb-Sc | 16 | # generated using pymatgen
data_Sc5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87924753
_cell_length_b 8.44894967
_cell_length_c 8.44894967
_cell_angle_alpha 83.04708175
_cell_angle_beta 69.63938273
_cell_angle_gamma 69.63938273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087833 | null | null | 0.005895 | 3,819.038234 | 72.601601 |
[
0.9338780640449985,
2.6414060475503334,
4.852572765,
3.7355122561799954,
2.641406047550334,
3.2350485099999995,
0.9338780640449985,
2.6414060475503334,
8.087621275,
4.669390320224994,
5.282812095100668,
11.322669784999999,
1.8677561280899975,
5.282812095100668,
6.47009702,
4.6693903202... | [
5.6032683842699935,
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3.235048509999999,
1.8677561280899975,
5.282812095100668,
3.2350485100000004,
0,
0,
6.47009702
] | [
21,
21,
21,
21,
21,
21,
21,
51
] | [
1,
1,
1
] | alex<agm003262046> | Sc7Sb | Fm-3m | Sb-Sc | 8 | # generated using pymatgen
data_Sc7Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47009702
_cell_length_b 6.47009702
_cell_length_c 6.47009702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.094201 | null | null | 0.011064 | 4,193.125042 | 61.321335 |
[
2.96179923,
3.323837470495832,
5.757055375,
0.9872664099999996,
6.647674940991664,
-1.7943383538258454e-15,
0.9872664099999997,
5.625872160097609,
5.757055317429444,
0.9872664099999999,
2.17282007583738,
3.763434767056004,
0.9872664099999999,
2.172820075837381,
7.750675867802887,
2.961... | [
3.94906564,
0,
2.418105297824397e-16,
-6.105790378693133e-16,
9.971512411487495,
-5.757055375000004,
0,
0,
11.51411075
] | [
68,
68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-866003 | ErI3 | P6_3/mmc | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94906564
_cell_length_b 11.51411075
_cell_length_c 11.51411075
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064507 | 2.0376 | 2.826962 | null | 4,281.104715 | 5.404192 |
[
0.9920453324999997,
6.285804909661722,
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2.9761359975,
3.142902454830861,
5.443666735,
0.9920453324999999,
1.44744621960568,
6.998995429633751,
2.9761359974999997,
6.785030858549775,
2.2459724635899376,
2.9761359974999997,
7.981261144886904,
-1.555328694633753,
0... | [
3.96818133,
0,
2.4298102821103935e-16,
-5.77341814701146e-16,
9.428707364492583,
-5.443666735000003,
0,
0,
10.88733347
] | [
68,
68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216861> | ErI3 | P6_3/m | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96818133
_cell_length_b 10.88733347
_cell_length_c 10.88733347
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060714 | null | null | -0.000014 | 4,281.104715 | 5.387522 |
[
0,
0,
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3.7542736649999995,
6.860166923554574,
3.9607192199999974,
1.8771368325,
8.434667689406977e-17,
5.548226893511475,
5.631410497500001,
8.611151207680332e-17,
2.3732115464885246,
1.8771368324999997,
2.0552614878136164,
1.1866057732442614,
5.631410497500001,
2.055261487813617,
... | [
7.50854733,
0,
4.597659226965452e-16,
-4.200640732273827e-16,
6.860166923554574,
-3.9607192200000023,
0,
0,
7.921438439999999
] | [
68,
68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154537> | ErI3 | P6_3/mcm | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50854733
_cell_length_b 7.92143844
_cell_length_c 7.92143844
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | 0.030308 | null | null | 0 | 4,281.104715 | 5.768213 |
[
7.910735622962731,
5.2859225750668,
9.913400528990286,
1.5805198298626477,
1.056097163045221,
5.48513296577619,
3.076989124615903,
0.41955663287578765,
8.031451123734982,
3.034809126217272,
3.6597720799786173,
4.997525204039315,
6.991620483249766,
1.4033734798647597,
6.1839534849671,
6... | [
6.864484107347487,
0,
3.3253994873832378,
2.6267713454778914,
6.342019738112022,
3.325399487383239,
0,
0,
8.74773452
] | [
68,
68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154535> | ErI3 | R-3 | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62754376
_cell_length_b 7.62754376
_cell_length_c 8.74773452
_cell_angle_alpha 64.15280690
_cell_angle_beta 64.15280690
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | 0 | null | null | -0.000007 | 4,281.104715 | 5.422089 |
[
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3.1091731400000002,
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12.43669256
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68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154536> | ErI3 | Cmcm | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96503793
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060418 | null | null | -0 | 4,281.104715 | 7.196243 |
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68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216860> | ErI3 | C2/m | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62969946
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_chemical_formula_structural E... | 0.000244 | null | null | -0.000009 | 4,281.104715 | 4.732143 |
[
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3.0201644999999995,
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1.00672... | [
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68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm005488765> | ErI3 | P2_1/m | Er-I | 8 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02688600
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_chemical_formula_structural ... | 0.065136 | null | null | -0.000092 | 4,281.104715 | 4.66623 |
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68,
53,
53,
53
] | [
1,
1,
1
] | alex<agm001283173> | ErI3 | Imm2 | Er-I | 4 | # generated using pymatgen
data_ErI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95657573
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_cell_angle_beta 75.13684665
_cell_angle_gamma 75.13684665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | 0.062553 | null | null | 0.000004 | 4,281.104715 | 5.616063 |
[
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0,
4.80353
] | [
22,
22,
8
] | [
1,
1,
1
] | mp-1215 | Ti2O | P-3m1 | O-Ti | 3 | # generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98280442
_cell_length_b 2.98280442
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0 | 0 | 183.785028 | 0.000004 | 1,442.488101 | 155.226089 |
[
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4.289777819634052,
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9.58433565063867... | [
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0,
10.52642821
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68,
68,
68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003287829> | Er2I3 | C2/m | Er-I | 10 | # generated using pymatgen
data_Er2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03010288
_cell_length_b 10.12081141
_cell_length_c 10.52642821
_cell_angle_alpha 71.63183505
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_cell_angle_gamma 78.51567778
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07193 | null | null | -0.000029 | 4,004.899852 | 4.563844 |
[
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14.113598725742534,
4.033919505211704,
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3.28283676062557... | [
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68,
68,
68,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002341074> | Er2I3 | C2/m | Er-I | 10 | # generated using pymatgen
data_Er2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03551352
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_cell_angle_alpha 69.24990781
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03074 | null | null | -0.000029 | 4,004.899852 | 4.033734 |
[
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2.91785483883027... | [
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0,
6.291952250585332
] | [
23,
23,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-4909 | V2NiS4 | C2/m | Ni-S-V | 7 | # generated using pymatgen
data_V2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22423600
_cell_length_b 5.85472676
_cell_length_c 6.29195225
_cell_angle_alpha 114.84997412
_cell_angle_beta 104.84583132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020086 | 0 | 101.436737 | 0.000014 | 1,948.169621 | 102.414833 |
[
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... | [
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] | [
23,
23,
23,
28,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-676058 | V3NiS6 | R-3 | Ni-S-V | 10 | # generated using pymatgen
data_V3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63245466
_cell_length_b 5.63245466
_cell_length_c 6.57675481
_cell_angle_alpha 64.64603095
_cell_angle_beta 64.64603095
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037284 | 0 | 70.113634 | null | 1,980.732241 | 66.02774 |
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... | [
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1.1377642912496826,
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0,
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] | [
23,
23,
28,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002237635> | V2NiS6 | C2/m | Ni-S-V | 9 | # generated using pymatgen
data_V2NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08813003
_cell_length_b 6.67588796
_cell_length_c 8.78244583
_cell_angle_alpha 80.18724243
_cell_angle_beta 79.87404763
_cell_angle_gamma 76.62697848
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043003 | null | null | -0.000085 | 1,775.897932 | 24.032915 |
[
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3.852469868215299,
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1.5770659992154101,
3.852469868215299,
2.8268926461711503,
6.584251811291837,
6.72447... | [
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0,
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] | [
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23,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003463884> | V(NiS2)2 | Imma | Ni-S-V | 14 | # generated using pymatgen
data_V(NiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54774848
_cell_length_b 6.79632466
_cell_length_c 6.79632466
_cell_angle_alpha 61.73839212
_cell_angle_beta 61.20269497
_cell_angle_gamma 61.20269497
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038353 | null | null | 0.009978 | 1,610.115099 | 61.643318 |
[
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1.7912217509230062,
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2.8997... | [
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0,
10.50499103
] | [
21,
21,
6,
6,
35,
35
] | [
1,
1,
1
] | alex<agm002140518> | ScCBr | C2/m | Br-C-Sc | 6 | # generated using pymatgen
data_ScCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58244350
_cell_length_b 3.77999308
_cell_length_c 10.50499103
_cell_angle_alpha 97.34477897
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.28573982
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085967 | null | null | 0.000013 | 5,550.092477 | 48.994026 |
[
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8.197329065825938,
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2.035357025668435,
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] | [
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0,
0,
10.28290923
] | [
21,
21,
6,
35,
35
] | [
1,
1,
1
] | alex<agm002140505> | Sc2CBr2 | P-3m1 | Br-C-Sc | 5 | # generated using pymatgen
data_Sc2CBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52534178
_cell_length_b 3.52534178
_cell_length_c 10.28290923
_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 | 5,781.839026 | 44.341309 |
[
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] | [
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0,
6.90148139
] | [
21,
21,
6,
35
] | [
1,
1,
1
] | alex<agm002258808> | Sc2CBr | R-3m | Br-C-Sc | 4 | # generated using pymatgen
data_Sc2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48426488
_cell_length_b 3.48426488
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_cell_angle_alpha 75.37871919
_cell_angle_beta 75.37871919
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000285 | 5,290.461132 | 77.185318 |
[
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10.90547478019155
] | [
21,
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21,
6,
6,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002202006> | Sc4C2Br5 | Immm | Br-C-Sc | 11 | # generated using pymatgen
data_Sc4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59045004
_cell_length_b 7.52444687
_cell_length_c 10.90547478
_cell_angle_alpha 109.99901463
_cell_angle_beta 99.47497784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.088077 | null | null | -0.000019 | 5,929.917763 | 24.776249 |
[
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3.3649696586341165,
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6.04756415131423,
-7... | [
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] | [
22,
22,
22,
22,
22,
22,
8,
8,
8
] | [
1,
1,
1
] | mp-1217152 | Ti2O | P2/m | O-Ti | 9 | # generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94673687
_cell_length_b 4.76632793
_cell_length_c 8.16572412
_cell_angle_alpha 92.19802015
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.049292 | 0 | null | null | 1,442.488101 | 145.336761 |
[
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] | [
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-2.4365246469928447e-16,
3.97914672,
2.4365246469928447e-16,
0,
0,
6.90855397
] | [
63,
63,
17,
17,
8,
8
] | [
1,
1,
1
] | mp-542757 | EuClO | P4/nmm | Cl-Eu-O | 6 | # generated using pymatgen
data_EuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97914672
_cell_length_b 3.97914672
_cell_length_c 6.90855397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | 0.080831 | 0 | null | null | 2,616.640546 | 62.802433 |
[
4.094686390262831,
2.425896875453549,
9.703742103455108,
1.6190447380499946,
0.9592030248262517,
1.9513189583847654,
5.096955336640499,
3.019691094020221,
4.643041471013606,
0.6167757916723264,
0.3654088062595792,
7.0120195908262675,
2.0696104909667747,
1.2261406967286492,
9.802573516827... | [
3.8596167505128087,
0,
0.7643949509199366,
1.8541143778000166,
3.3850999002798,
0.7643949509199366,
0,
0,
10.12627116
] | [
63,
63,
17,
17,
8,
8
] | [
1,
1,
1
] | alex<agm002231227> | EuClO | R-3m | Cl-Eu-O | 6 | # generated using pymatgen
data_EuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93458271
_cell_length_b 3.93458271
_cell_length_c 10.12627116
_cell_angle_alpha 78.79756795
_cell_angle_beta 78.79756795
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097939 | null | null | 0.090701 | 2,616.640546 | 50.184143 |
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