pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | 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 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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37,
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9,
9,
9,
9
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1,
1,
1
] | alex<agm005086573> | P312 | Cs-Cu-F-Rb | 0.050604 | null | null | 0.004982 | 3,982.080397 | 16.0937 |
[
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[
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9,
9,
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1,
1,
1
] | alex<agm004592005> | I4/mmm | Cs-Cu-F-Rb | 0.030629 | null | null | 0.009954 | 3,924.599569 | 34.956924 |
[
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1.52459... | [
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9,
9,
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1,
1,
1
] | alex<agm005056305> | Cmcm | Cs-Cu-F-Rb | 0.004311 | null | null | 0.007647 | 4,245.583438 | 28.797348 |
[
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[
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1,
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] | alex<agm004572815> | C2/m | Cs-Cu-F-Rb | 0.063126 | null | null | 0.004038 | 4,168.565012 | 23.807327 |
[
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[
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9,
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9,
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1,
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] | alex<agm004705294> | Im-3m | Cs-Cu-F-Rb | 0.029142 | null | null | 0.011178 | 4,181.163068 | 39.653599 |
[
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1,
1
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[
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[
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9,
9,
9,
9
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1,
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] | alex<agm004705293> | Im-3 | Cs-Cu-F-Rb | 0.036643 | null | null | 0.004813 | 3,891.432413 | 19.11858 |
[
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9,
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1,
1,
1
] | alex<agm004893663> | I-4 | Cs-Cu-F-Rb | 0.018332 | null | null | -0 | 3,475.424142 | 23.294649 |
[
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9,
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1,
1,
1
] | alex<agm004592004> | I4/mmm | Cs-Cu-F-Rb | 0.020432 | null | null | 0.009714 | 4,085.637582 | 39.118553 |
[
[
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[
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1.7740854843563... | [
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1,
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] | mp-1208321 | R32 | Al-B-O-Tb | 0.004096 | 5.5144 | null | -0.000008 | 1,591.426718 | 144.785507 |
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[
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1,
1,
1
] | mp-1207065 | Fm-3m | Ba-O-Ta-Tb | 0.00209 | 3.371 | null | 0 | 2,872.417922 | 127.222153 |
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[
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-3.6250057324... | [
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1,
1,
1
] | mp-1207064 | I4/m | Ba-O-Ta-Tb | 0 | 3.5128 | null | -0 | 2,872.417922 | 126.388611 |
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[... | [
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1,
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] | alex<agm004673643> | P-3m1 | Ba-O-Ta-Tb | 0.022947 | null | null | 0.000442 | 3,017.581502 | 130.568954 |
[
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1,
1,
1
] | mp-1209331 | P-3m1 | Er-O-Rb-V | 0 | 3.3909 | null | null | 3,775.317249 | 32.290176 |
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[
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6.844952575899... | [
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1,
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] | alex<agm004713139> | C2/m | Er-O-Rb-V | 0.081344 | null | null | 0.007667 | 3,759.037122 | 83.523643 |
[
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[
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] | [
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1,
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] | alex<agm003200339> | P6_3/mmc | Au-La | 0.051457 | null | null | -0.000003 | 1,547.448106 | 70.485291 |
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[
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1,
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] | mp-1208534 | P2_1/c | Mg-O-Tb-Ti | 0.015622 | 3.2311 | null | 0.000005 | 2,308.705707 | 153.627106 |
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] | alex<agm002174941> | R-3 | Mg-O-Tb-Ti | 0.088406 | null | null | 0 | 2,308.705707 | 146.05484 |
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] | alex<agm002365460> | C2/m | Mg-O-Tb-Ti | 0.075532 | null | null | -0 | 2,308.705707 | 152.498627 |
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1.41843036... | [
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] | mp-1209822 | P-42m | Nd-S | 0.050159 | 0 | null | -0.000005 | 2,511.851794 | 73.618668 |
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16,
16
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1,
1,
1
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[
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[
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1,
1,
1
] | mp-13568 | P2_1/c | Nd-S | 0 | 0.3379 | null | -0 | 2,453.689555 | 59.400337 |
[
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60,
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16,
16,
16
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1,
1,
1
] | mp-7698 | P4/nmm | Nd-S | 0.077637 | 0 | null | 0 | 2,453.689555 | 84.104607 |
[
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[
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16
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1,
1
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[
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[
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16,
16
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1,
1,
1
] | mp-2656 | I-43d | Nd-S | 0.037738 | 0 | null | 0.000087 | 2,619.870371 | 73.739044 |
[
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[
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[
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1,
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] | alex<agm003289683> | C2/m | Nd-S | 0.07714 | null | null | 0.00001 | 2,619.870371 | 57.799156 |
[
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1,
1
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[
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[
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16,
16,
16
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1,
1,
1
] | mp-438 | Pnma | Nd-S | 0 | 0.7596 | 74.32358 | 0.000013 | 2,574.862158 | 69.799881 |
[
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[
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1,
1,
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] | alex<agm002182417> | C2/m | Nd-S | 0.069008 | null | null | 0.000028 | 2,574.862158 | 57.640564 |
[
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1,
1,
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] | alex<agm002182418> | R-3c | Nd-S | 0.054425 | null | null | 0.000027 | 2,574.862158 | 66.432999 |
[
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60,
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16,
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16
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1,
1,
1
] | alex<agm002182959> | C2/m | Nd-S | 0.013376 | null | null | 0 | 2,601.561864 | 58.053909 |
[
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[
1.06... | [
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16,
16
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1,
1,
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] | alex<agm002238054> | Cmcm | Nd-S | 0.041102 | null | null | 0.009607 | 2,259.823571 | 23.680201 |
[
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[
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1,
1,
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] | alex<agm002312972> | P2_1/m | Nd-S | 0 | null | null | 0 | 1,994.553579 | 8.357734 |
[
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1,
1,
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] | alex<agm005217693> | R-3c | Nd-S | 0.089702 | null | null | -0.000001 | 2,828.949635 | 80.468643 |
[
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[
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[
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] | [
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16
] | [
1,
1,
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] | alex<agm003292852> | C2/m | Nd-S | 0 | null | null | -0.000001 | 2,657.772548 | 68.496078 |
[
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[
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[
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0.65102... | [
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62,
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62,
35,
35,
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35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1208711 | Pnma | Br-Sm | 0.020298 | null | null | 0.00915 | 5,057.875732 | 6.287799 |
[
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[
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] | [
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35,
35
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1,
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] | alex<agm003295393> | R-3m | Br-Sm | 0.046238 | null | null | 0 | 5,057.875732 | 6.260437 |
[
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[
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] | [
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62,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003284272> | P6_3mc | Br-Sm | 0.046364 | null | null | 0.001001 | 5,057.875732 | 6.446148 |
[
[
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[
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] | [
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62,
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35,
35,
35
] | [
1,
1,
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] | alex<agm002257573> | R-3m | Br-Sm | 0.046382 | null | null | 0.000967 | 5,057.875732 | 6.502789 |
[
[
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[
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] | [
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35,
35
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1,
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] | alex<agm002257572> | R3m | Br-Sm | 0 | null | null | 0.009624 | 5,057.875732 | 7.364491 |
[
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[... | [
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] | [
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62,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-27976 | Cmcm | Br-Sm | 0 | 3.016 | 8.951655 | -0 | 5,435.224266 | 9.237862 |
[
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62,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm002330418> | P2_1/m | Br-Sm | 0.028102 | null | null | 0 | 5,435.224266 | 10.233486 |
[
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35,
35,
35,
35,
35,
35
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1,
1,
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] | alex<agm002139078> | P6_3/mmc | Br-Sm | 0.053577 | null | null | 0.000015 | 5,435.224266 | 7.29495 |
[
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1.7553917906431606,
5.3618278091829765,
1.5430295473462872
],
[
0,
0,
6.82980339
]
] | [
57,
57,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003200907> | C2/m | Au-La | 0.009604 | null | null | 0.000005 | 1,547.448106 | 67.492729 |
[
[
0,
0,
0
],
[
-1.6019448621770755,
-1.0131837785650177,
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],
[
-6.109151436783637,
-3.863861536491605,
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],
[
-3.0128570295287362,
-1.9055449045266037,
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],
[
-4.698239269431976,
-2.971500410... | [
[
-2.3132531188553638,
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],
[
-5.397843180105348,
0,
-2.040479319686463
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[
0,
0,
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] | [
81,
81,
81,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003212990> | R-3m | O-S-Tl | 0.018783 | null | null | 0.000001 | 5,108.318822 | 29.069788 |
[
[
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1.0365290796901767
],
[
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[
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2.2759232227403334
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[
3.1589271633786162,
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],
... | [
[
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0,
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[
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[
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] | [
81,
81,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003711529> | P1 | O-S-Tl | 0.012154 | null | null | -0 | 4,867.54293 | 16.643171 |
[
[
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3.2535325269781405
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[
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9.92828121809151
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[
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2.626120524739725
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[
1.9995227049560265,
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... | [
[
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0,
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[
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[
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0,
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] | [
81,
81,
81,
81,
81,
81,
81,
81,
16,
16,
8,
8
] | [
1,
1,
1
] | alex<agm003747420> | C2/m | O-S-Tl | 0.042791 | null | null | -0.000018 | 6,185.357376 | 21.946417 |
[
[
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[
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[
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[
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[
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0
],
... | [
[
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[
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7.553444,
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[
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0,
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] | [
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58,
58,
58,
39,
39,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1207182 | P4/mbm | Ce-Si-Y | 0.024439 | 0 | null | 0.010572 | 2,718.131565 | 73.521889 |
[
[
0.9756354999999995,
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[
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[
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[
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[
0.9756354999999... | [
[
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0,
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[
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[
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] | [
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24,
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34,
34,
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34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-1208345 | Pnma | Cr-Se-Tb | 0.037116 | 0.114 | null | 0.028017 | 2,581.332854 | 46.480026 |
[
[
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[
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[
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[
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-2.0124066121260893,
-4.635448660642278... | [
[
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[
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[
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24,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003572022> | R-3 | Cr-Se-Tb | 0.057964 | null | null | 0.010986 | 2,584.788692 | 37.164738 |
[
[
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[
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[
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[
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[
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[
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[
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] | [
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38,
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38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
83,
83
] | [
1,
1,
1
] | mp-1208727 | I4/mcm | Bi-Sn-Sr | 0 | 0 | null | 0 | 2,960.034242 | 36.738884 |
[
[
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[
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[
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[
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[
... | [
[
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0,
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[
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[
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] | [
38,
38,
50,
50,
83,
83
] | [
1,
1,
1
] | alex<agm001023811> | Cm | Bi-Sn-Sr | 0.061798 | null | null | 0 | 4,109.404436 | 33.222759 |
[
[
2.607118514416009,
1.5625371609917404,
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[
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[
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[
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[
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[
2.8196084... | [
[
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],
[
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0,
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[
0,
0,
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]
] | [
57,
57,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003210205> | Cmcm | Au-La | 0.050533 | null | null | 0.000005 | 1,547.448106 | 73.890251 |
[
[
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[
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[
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2.704623959367509,
6.8810112143675095
],
[
-3.4584947464672194e-16,
5.64815055063249,
1.471763... | [
[
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0,
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[
-5.11459928383555e-16,
8.35277451,
5.11459928383555e-16
],
[
0,
0,
8.35277451
]
] | [
38,
38,
38,
38,
50,
50,
50,
50,
83,
83
] | [
1,
1,
1
] | alex<agm003021045> | P4/mbm | Bi-Sn-Sr | 0.041224 | null | null | 0 | 3,473.832138 | 26.325277 |
[
[
0,
0,
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[
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2.40570905,
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[
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0,
1.47307194388116e-16
],
[
2.40570905,
2.40570905,
2.6517991500000004
]
] | [
[
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0,
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],
[
-2.94614388776232e-16,
4.8114181,
2.94614388776232e-16
],
[
0,
0,
5.3035983
]
] | [
38,
50,
50,
83
] | [
1,
1,
1
] | alex<agm001227021> | P4/mmm | Bi-Sn-Sr | 0.041473 | null | null | 0.000024 | 3,551.576681 | 41.837219 |
[
[
2.401636215,
0,
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[
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2.401636215,
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[
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[
2.401636215,
0,
1.9215217236228854
],
[
-1.4705780517080573e-16,
2.401636215,
8.7586... | [
[
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0,
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],
[
-2.9411561034161147e-16,
4.80327243,
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],
[
0,
0,
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]
] | [
38,
38,
50,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003445625> | P-4m2 | Bi-Sn-Sr | 0.084147 | null | null | 0 | 5,072.422035 | 33.899021 |
[
[
2.4919351049999996,
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[
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[
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],
[
2.491935105,
1.463788694910033,
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],
[
0,
0,... | [
[
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0,
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],
[
-5.159808687973978e-16,
8.42660707,
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],
[
0,
0,
8.42660707
]
] | [
38,
38,
38,
38,
50,
50,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003021067> | P4/mbm | Bi-Sn-Sr | 0.063268 | null | null | 0.000022 | 4,527.843657 | 26.515392 |
[
[
6.6445363757706,
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[
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[
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],
[
3.2282093896258814,
9.630472796991443,
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],
[
... | [
[
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0,
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],
[
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1.9041996120248852
],
[
0,
0,
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]
] | [
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38,
38,
38,
38,
38,
50,
50,
50,
50,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003340780> | C2/c | Bi-Sn-Sr | 0.093201 | null | null | -0 | 4,628.030381 | 28.62933 |
[
[
0.8879919965793365,
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[
6.295673475254303,
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[
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1.5644803343631455
],
[
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],
[
... | [
[
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0,
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],
[
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6.286895369963136,
1.71121881518787
],
[
0,
0,
8.75255004
]
] | [
38,
38,
38,
38,
50,
83,
83
] | [
1,
1,
1
] | alex<agm003463133> | C2/m | Bi-Sn-Sr | 0.089117 | null | null | 0.000019 | 4,226.046801 | 26.829628 |
[
[
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],
[
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0,
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],
[
-1.7364636410433454e-16,
2.835860335,
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[
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0,
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[
0,
0,
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],
[
2.835860... | [
[
5.67172067,
0,
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],
[
-3.4729272820866907e-16,
5.67172067,
3.4729272820866907e-16
],
[
0,
0,
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]
] | [
38,
38,
38,
38,
50,
83
] | [
1,
1,
1
] | alex<agm003753977> | P4/mmm | Bi-Sn-Sr | 0.052107 | null | null | -0.000003 | 3,679.39739 | 25.555536 |
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