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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[
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[
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[
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4.2248257446990... | [
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[
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[
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29,
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47,
47
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1,
1
] | alex<agm003396084> | P4/mbm | Ag-Cu-Ho | 0.024857 | null | null | 0.000452 | 2,415.317154 | 68.908829 |
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[
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5.6... | [
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48,
29,
29,
29,
29
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1,
1
] | mp-12009 | F-43m | Cd-Cu-Yb | 0 | 0 | null | 0.000015 | 1,971.396036 | 95.847298 |
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... | [
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29
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1,
1
] | mp-1190072 | I4/mcm | Cd-Cu-Yb | 0 | 0 | null | 0.00015 | 2,732.763738 | 32.59602 |
[
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] | [
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48,
29,
29
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1,
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] | alex<agm002266627> | Immm | Cd-Cu-Yb | 0.020729 | null | null | 0.000001 | 2,407.208372 | 47.313858 |
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[
3.1565835... | [
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48,
48,
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29,
29,
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29
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1,
1
] | alex<agm002268449> | Pnma | Cd-Cu-Yb | 0.016381 | null | null | -0.00004 | 2,228.893945 | 49.25378 |
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] | [
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70,
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48,
29,
29
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1,
1,
1
] | alex<agm002334748> | P4/mmm | Cd-Cu-Yb | 0.052858 | null | null | -0 | 2,565.232401 | 49.35548 |
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48,
48,
48,
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29,
29
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] | alex<agm002208352> | Cmcm | Cd-Cu-Yb | 0.004489 | null | null | -0 | 2,002.591199 | 50.775745 |
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[
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1.902... | [
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] | mp-1206409 | I4/mmm | Fe-K-P | 0 | 0 | null | 0.00198 | 3,543.390663 | 63.384277 |
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1,
1
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[
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49
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1,
1,
1
] | mp-1018681 | P6_3/mmc | Dy-In-Zn | 0 | 0 | null | 0 | 2,502.46727 | 62.53297 |
[
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50,
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6
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1,
1,
1
] | alex<agm003052206> | I4/m | C-La-Sn | 0.055852 | null | null | -0.000065 | 2,717.686094 | 31.804764 |
[
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4.1024409... | [
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1,
1,
1
] | alex<agm003052202> | Cmmm | C-La-Sn | 0.048294 | null | null | 0.00039 | 2,717.686094 | 46.322273 |
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50,
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1,
1,
1
] | alex<agm003447012> | P2_1/m | C-La-Sn | 0.075286 | null | null | 0.000028 | 2,618.841589 | 40.835289 |
[
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33
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1,
1,
1
] | alex<agm002191208> | Pnma | As-Mn-Ti | 0 | null | null | 0.046254 | 2,673.555679 | 138.020874 |
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[... | [
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33
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1,
1,
1
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[
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53
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1,
1,
1
] | mp-1205615 | P6_3/mmc | Co-I-La | 0 | 0 | null | -0.000065 | 3,422.611777 | 56.611744 |
[
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] | [
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30,
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1,
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] | alex<agm001269048> | P-6m2 | Dy-In-Zn | 0.011538 | null | null | 0.000096 | 2,502.46727 | 63.765278 |
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[
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] | [
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27,
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53
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1,
1,
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] | alex<agm002263920> | P-3m1 | Co-I-La | 0.036746 | null | null | 0.001075 | 3,691.74252 | 30.02186 |
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[
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] | [
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[
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] | [
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1,
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[... | [
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1,
1
] | mp-1205371 | I4/mcm | Ba-Cl-In-S | 0.012586 | 2.8257 | null | -0.000001 | 1,967.571599 | 29.49588 |
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1,
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] | mp-12011 | P2_1 | Ge-K-S-Tb | 0 | 2.2297 | null | 0.000002 | 2,608.149066 | 15.932804 |
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13.412681027465... | [
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1,
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] | mp-1189828 | Fm-3m | Cl-Cu-O-Y | 0 | 0 | null | 0.009454 | 1,452.340068 | 115.211617 |
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1,
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] | mp-1206435 | Fm-3m | Ba-Dy-O-Ta | 0.001035 | 3.3837 | null | -0 | 2,873.557158 | 123.322685 |
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] | mp-1206294 | I4/mmm | B-C-Ce-Pd | 0.076305 | 0 | null | 0.011047 | 5,655.43936 | 161.381424 |
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[
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1,
1,
1
] | mp-11914 | P2_1/c | Ir-La-Na-O | 0 | 0 | null | null | 4,532.797528 | 110.298264 |
[
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1,
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] | alex<agm004968348> | P2_1/c | Ir-La-Na-O | 0 | null | null | 0.010298 | 4,757.508344 | 80.966415 |
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[
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2.92... | [
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1,
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] | alex<agm005079943> | P312 | Ir-La-Na-O | 0.007122 | null | null | 0.006514 | 4,974.965033 | 91.100113 |
[
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1,
1,
1
] | mp-1205543 | Cmcm | C-Fe-Si-Tb | 0 | 0 | null | 0.013844 | 2,198.583976 | 144.980301 |
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1,
1
] | mp-1205605 | Fm-3m | Eu-O-Ta-Tb | 0.095688 | 0.781 | null | null | 3,178.427875 | 111.810394 |
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[
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1,
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] | mp-11903 | P2_1/c | Eu-Ir-Li-O | 0 | 0 | null | 0.083992 | 4,621.237245 | 141.863983 |
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[
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1,
1
] | mp-1205536 | P6_3/mmc | I-La-Os | 0 | 0 | null | 0.000041 | 6,282.088444 | 67.85524 |
[
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1,
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] | mp-31322 | P-1 | I-La-Os | 0 | 0.0879 | null | 0.002649 | 4,538.803668 | 9.24509 |
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[
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] | alex<agm002374468> | P-3m1 | I-La-Os | 0.015862 | null | null | 0.000107 | 6,075.874435 | 32.586506 |
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[
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] | alex<agm003657734> | C2/m | I-La-Os | 0 | null | null | 0.00134 | 4,708.308781 | 13.625193 |
[
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] | alex<agm005124268> | R3m | I-La-Os | 0.045972 | null | null | 0.000001 | 5,381.079199 | 41.29105 |
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[
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] | [
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1,
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] | mp-1205554 | Fm-3m | F-Ga-Tl | 0 | 3.3277 | null | -0.000004 | 5,382.270178 | 30.779543 |
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[
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-3.93775498889... | [
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1,
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] | mp-1216587 | R-3 | F-Ga-Tl | 0 | 2.7277 | null | null | 4,205.010499 | 9.905159 |
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[
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] | [
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1,
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] | alex<agm002148042> | C2/c | F-Ga-Tl | 0 | null | null | 0.000041 | 4,498.588865 | 24.682671 |
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[
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] | alex<agm003734385> | P4/mbm | F-Ga-Tl | 0.006311 | null | null | 0.000022 | 4,498.588865 | 31.692059 |
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[
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1.188922229359... | [
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31,
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] | [
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] | alex<agm002148040> | P4/mmm | F-Ga-Tl | 0.014767 | null | null | 0.000076 | 4,498.588865 | 43.344131 |
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[
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2.72292... | [
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] | alex<agm003368896> | C2/m | F-Ga-Tl | 0.070921 | null | null | 0.002692 | 5,217.843356 | 20.294693 |
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] | alex<agm003469353> | I4mm | F-Ga-Tl | 0.013521 | null | null | 0 | 5,112.534634 | 14.077428 |
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] | mp-1189700 | C2/m | Ge-Mg-Pr | 0 | 0 | null | -0.000003 | 2,274.62861 | 48.809563 |
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[
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[
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3.76613... | [
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[
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32
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1,
1,
1
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[
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[
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32
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1,
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[
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1,
1,
1
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[
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1,
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[
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[
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[
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] | alex<agm003528046> | C2/m | Bi-Ni-Y | 0.099856 | null | null | 0.000859 | 3,741.933528 | 48.954502 |
[
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83
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[
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83,
83
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1,
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] | alex<agm002227549> | P-62m | Bi-Ni-Y | 0.021387 | null | null | 0.009776 | 3,942.954509 | 57.280483 |
[
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[
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1,
1
] | mp-1189588 | I4/mcm | Cd-Cu-Eu | 0 | 0 | null | 0.147247 | 2,694.038164 | 29.84819 |
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[
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[
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[
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49
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1,
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[
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29
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1,
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] | alex<agm002209128> | P4/mbm | Cd-Cu-Eu | 0.018922 | null | null | 0.119317 | 2,353.471002 | 57.005432 |
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[
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2.58756... | [
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48,
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1,
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] | alex<agm002268447> | Pnma | Cd-Cu-Eu | 0.027884 | null | null | 0.102952 | 2,172.906584 | 52.919796 |
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[
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29
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1,
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[
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29
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] | mp-1205396 | R-3 | Mn-O-Pr | 0.024954 | 0 | null | 0.127944 | 1,707.437253 | 165.697235 |
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[
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-22564 | Pnma | Mn-O-Pr | 0 | 0 | null | -0.063538 | 2,295.326262 | 139.663666 |
[
[
1.5820399229748543,
1.0818358345123535,
2.7814925824533554
],
[
4.870448035597283,
3.4849969650523454,
8.179892283378168
],
[
3.2262439792860684,
2.2834163997823493,
5.480692432915761
],
[
0,
0,
0
],
[
2.2493097814120637,
3.0320006718882757,
... | [
[
4.847564213029566,
0,
2.6695977469042624
],
[
1.6049237455425713,
4.566832799564699,
2.7226989089272604
],
[
0,
0,
5.56908821
]
] | [
59,
59,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002297831> | C2/c | Mn-O-Pr | 0.021561 | null | null | 0.064888 | 2,295.326262 | 145.312744 |
[
[
-2.333616959344629,
1.2204249706954706,
3.08967587
],
[
0,
0,
0
],
[
-1.2765052149049623,
-2.4408499413909412,
1.6900748617802854
],
[
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-1.2204249706954702,
-1.3996010082197143
],
[
-3.446790880860424,
-2.9164203599056675,... | [
[
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[
0,
0,
6.17935174
],
[
-3.3907287037842964,
4.8816998827818825,
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]
] | [
59,
59,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301330> | I4_1/amd | Mn-O-Pr | 0.01377 | null | null | 0.022308 | 2,184.782163 | 76.236435 |
[
[
0,
0,
5.883837031645008
],
[
0,
0,
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],
[
1.801556565,
1.801556565,
2.2062704808101507e-16
],
[
1.801556565,
1.801556565,
3.813085555
]
] | [
[
3.60311313,
0,
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],
[
-2.2062704808101507e-16,
3.60311313,
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],
[
0,
0,
7.62617111
]
] | [
66,
66,
30,
49
] | [
1,
1,
1
] | alex<agm001139311> | P4/mmm | Dy-In-Zn | 0 | null | null | 0.000001 | 2,694.656263 | 57.161949 |
[
[
4.193762169366785,
-1.4813468022108864,
0.29612161637319656
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[
2.1870674860583157,
1.4813468022108867,
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[
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[
0,
0,
0
],
[
0.7240650402499554,
1.81223820011... | [
[
2.3674402888081643,
5.9253872088435475,
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[
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[
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0,
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] | [
37,
37,
37,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1206108 | I4/mmm | F-Nd-Rb | 0.089011 | 4.5833 | null | 0.000031 | 4,190.451089 | 23.697475 |
[
[
0.041134570588233756,
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],
[
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],
[
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],
[
0,
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0
],
[
-2.6380405007759653,
-3.7698040... | [
[
2.054525886480118,
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[
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0,
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],
[
0,
0,
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]
] | [
37,
37,
37,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148910> | Fmmm | F-Nd-Rb | 0.06319 | null | null | 0.000036 | 4,190.451089 | 17.881319 |
[
[
1.954305632333194,
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[
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[
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],
[
0,
0,
0
],
[
-0.19882821463844355,
-4.863269... | [
[
5.928583710063348,
0,
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],
[
1.8862790362358617,
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3.3436820984259126
],
[
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0,
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]
] | [
37,
37,
37,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210590> | I4/m | F-Nd-Rb | 0.017014 | null | null | 0 | 4,190.451089 | 20.29987 |
[
[
3.84771882290263,
1.3519344636923625,
0.8910075696795574
],
[
3.4197868339534954,
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1.1012698842449247e-16
],
[
1.7098934169767475,
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3.5602105450000003
],
[
0,
0,
0
],
[
2.6105521738423256,
3.64023198589... | [
[
1.2819614280276121,
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2.669202975320443
],
[
5.557612239879378,
0,
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],
[
-1.2819614280276121,
5.407737854769449,
4.451218114679557
]
] | [
37,
37,
60,
60,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362213> | I4_1/amd | F-Nd-Rb | 0.03579 | null | null | -0 | 3,513.037062 | 54.087605 |
[
[
0,
0,
0
],
[
2.0217173,
2.0217173,
3.3085613900000004
],
[
2.0217173,
0,
4.6226063068018055
],
[
-1.2379448101129147e-16,
2.0217173,
4.6226063068018055
],
[
2.0217173,
0,
1.9945164731981946
],
[
-1.2379448101129147e-16,
2.0217... | [
[
4.0434346,
0,
2.4758896202258294e-16
],
[
-2.4758896202258294e-16,
4.0434346,
2.4758896202258294e-16
],
[
0,
0,
6.61712278
]
] | [
37,
60,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003749172> | P4/mmm | F-Nd-Rb | 0.012431 | null | null | -0 | 3,513.037062 | 63.389935 |
[
[
0,
0,
0
],
[
2.28977642,
1.918979483417088,
3.9078966961465036
],
[
2.2897764199999995,
4.353634720460311,
0.001888473176970007
],
[
-1.0996502020087584e-16,
1.7958650653794672,
4.1054137498567735
],
[
-2.741218251523582e-16,
4.47674913849793... | [
[
4.57955284,
0,
2.8041673635160856e-16
],
[
-3.8408684535323404e-16,
6.272614203877399,
-3.076801900676526
],
[
0,
0,
6.98658707
]
] | [
37,
60,
60,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210907> | Cmmm | F-Nd-Rb | 0.0143 | null | null | -0 | 3,169.188585 | 47.193542 |
[
[
1.9077603749999998,
2.032326439049923,
3.5200926500000005
],
[
1.9077603749999998,
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3.52009265
],
[
0,
0,
0
],
[
1.9077603750000003,
-4.745681525112184,
4.300264793988246
],
[
1.9077603749999998,
2.7814373695213446e-16,
... | [
[
3.81552075,
0,
2.3363326367839043e-16
],
[
-3.7333231026075405e-16,
6.09697931714977,
3.5200926500000014
],
[
3.7333231026075405e-16,
-6.09697931714977,
3.5200926499999987
]
] | [
37,
37,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148875> | P-62m | F-Nd-Rb | 0.030416 | null | null | 0.006181 | 3,830.083686 | 30.526554 |
[
[
-3.0373697699597746,
1.0116361021088935,
-7.080534274961606
],
[
-1.0189967098793233,
3.0349083063266806,
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],
[
-3.0422748598793232,
3.0349083063266806,
-1.232595164407831e-32
],
[
-1.0140916199597745,
1.0116361021088935,
0
],
[
... | [
[
-4.0465563,
0,
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],
[
-0.009810179839097719,
4.046544408435574,
2.477801110182278e-16
],
[
0,
0,
-10.252109415
]
] | [
33,
33,
33,
33,
79,
79,
64,
64
] | [
1,
1,
1
] | mp-1189241 | Cmce | As-Au-Gd | 0 | 0 | null | -0.082694 | 2,546.948691 | 85.214828 |
[
[
0.9141346324999996,
6.351657931633806,
5.756942404780522
],
[
0.9141346324999995,
8.900613703366192,
0.4710831747805226
],
[
2.7424038974999996,
3.8165231583661927,
4.814776055219478
],
[
2.7424038975,
1.267567386633807,
10.100635285219477
],
[
2... | [
[
3.65653853,
0,
2.238984103361734e-16
],
[
-6.226215212509572e-16,
10.16818109,
6.226215212509572e-16
],
[
0,
0,
10.57171846
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-1190267 | Pnma | As-Hf | 0 | 0 | null | 0.000551 | 2,906.108915 | 137.185165 |
[
[
7.564842457509299e-16,
5.968980377679502,
1.735471727437599e-16
],
[
6.247900718017345e-16,
2.9844901888397497,
4.92586642031334e-16
],
[
2.220446049250313e-16,
8.953470566519254,
5.551115123125783e-16
],
[
0,
0,
0
]
] | [
[
1.4069021672755386,
3.979320251786335,
2.4368260350000006
],
[
1.4069021672755386,
3.979320251786335,
-2.4368260349999997
],
[
-2.813804334551077,
3.979320251786335,
0
]
] | [
66,
30,
30,
49
] | [
1,
1,
1
] | alex<agm002325223> | Fm-3m | Dy-In-Zn | 0.093361 | null | null | -0 | 2,405.914205 | 59.155136 |
[
[
-1.900345195,
1.0971648098864621,
-4.908387361584001
],
[
-1.9003451950000003,
-1.0971648098864624,
-11.310971361584
],
[
-1.9003451950000003,
-1.0971648098864624,
-7.896780638416
],
[
-1.900345195,
1.0971648098864621,
-1.4941966384160013
],
[
-1... | [
[
-1.9003451950000005,
-3.291494429659386,
-4.654503320663605e-16
],
[
-1.9003451949999997,
3.291494429659386,
2.3272516603318027e-16
],
[
0,
0,
-12.805168
]
] | [
72,
72,
72,
72,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-9954 | P6_3/mmc | As-Hf | 0 | 0 | 127.394612 | -0 | 3,013.912544 | 126.852875 |
[
[
0,
0,
0
],
[
2.220446049250313e-16,
4.693407418370085,
4.440892098500626e-16
]
] | [
[
1.1062467374669116,
3.12893827891339,
1.9160755550000004
],
[
1.1062467374669116,
3.12893827891339,
-1.9160755549999995
],
[
-2.2124934749338228,
3.12893827891339,
0
]
] | [
72,
33
] | [
1,
1,
1
] | alex<agm002136245> | Fm-3m | As-Hf | 0.085219 | null | null | 0.000001 | 3,013.912544 | 132.400345 |
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