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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1.27612576671739... | [
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77
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1,
1,
1
] | alex<agm003619635> | Cmcm | Er-Ge-Ir | 0.053636 | null | null | 0.00002 | 5,039.483632 | 124.838562 |
[
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1,
1,
1
] | mp-21153 | Pnma | Er-Ge-Ir | 0 | 0 | null | 0.000002 | 5,567.240278 | 141.908081 |
[
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77,
77
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1,
1,
1
] | alex<agm002214845> | P-62m | Er-Ge-Ir | 0.05732 | null | null | 0.000021 | 5,567.240278 | 146.523209 |
[
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[
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77
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1,
1,
1
] | alex<agm002277700> | R-3m | Er-Ge-Ir | 0.048196 | null | null | 0.000175 | 6,528.24471 | 175.42009 |
[
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[
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[
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2.943996965057... | [
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77
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1,
1,
1
] | alex<agm003337680> | C2/m | Er-Ge-Ir | 0.081752 | null | null | -0 | 4,763.817344 | 114.727074 |
[
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[
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8.687785489870848... | [
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[
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32,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003330029> | Cmcm | Er-Ge-Ir | 0.030937 | null | null | -0.000013 | 4,952.225868 | 118.218582 |
[
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[
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[
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-5.946191509556718e... | [
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77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002339497> | I-42m | Er-Ge-Ir | 0.091324 | null | null | -0 | 6,081.267042 | 140.606995 |
[
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[
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32,
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77,
77
] | [
1,
1,
1
] | alex<agm002277029> | C2/m | Er-Ge-Ir | 0.028905 | null | null | 0.000003 | 4,556.762126 | 108.298195 |
[
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[
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[
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[
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[
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77
] | [
1,
1,
1
] | alex<agm002339238> | P6_3/mmc | Er-Ge-Ir | 0.082575 | null | null | 0.000001 | 6,795.014564 | 175.102493 |
[
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6... | [
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68,
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32,
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77
] | [
1,
1,
1
] | alex<agm003552966> | Pmm2 | Er-Ge-Ir | 0.063446 | null | null | 0.000366 | 3,926.371675 | 89.903648 |
[
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[
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[
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... | [
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[
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35,
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35,
35
] | [
1,
1,
1
] | mp-1206319 | P6_3/mmc | Br-Co-Rb | 0.024132 | 0 | null | 0.019645 | 6,055.351568 | 14.955174 |
[
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[
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[
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... | [
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] | [
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27,
35,
35,
35,
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35,
35
] | [
1,
1,
1
] | alex<agm004481633> | Fm-3m | Br-Co-Rb | 0.067779 | null | null | 0 | 6,298.205595 | 12.77343 |
[
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[
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35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003571231> | R-3 | Br-Co-Rb | 0.057962 | null | null | -0 | 6,298.205595 | 7.171161 |
[
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[
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1.54973694... | [
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] | [
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35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004481613> | I4/mmm | Br-Co-Rb | 0.085182 | null | null | 0.005735 | 6,391.43045 | 9.76461 |
[
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[
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10... | [
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] | [
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37,
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35,
35,
35,
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35,
35
] | [
1,
1,
1
] | alex<agm002144971> | Fm-3m | Br-Co-Rb | 0.02903 | null | null | 0.003389 | 6,334.138537 | 13.103686 |
[
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... | [
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] | [
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37,
27,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003478550> | I4mm | Br-Co-Rb | 0.03864 | null | null | 0.006789 | 6,262.299643 | 12.617806 |
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... | [
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[
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] | [
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70,
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50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | mp-11973 | P-62m | Rh-Sn-Yb | 0.0191 | 0 | null | 0.000025 | 3,926.472582 | 82.891335 |
[
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[
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[
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] | [
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50,
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45,
45,
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45
] | [
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1
] | alex<agm002235827> | Pnma | Rh-Sn-Yb | 0 | null | null | -0.000159 | 3,926.472582 | 76.869156 |
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[
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2.23... | [
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] | [
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50,
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45,
45
] | [
1,
1,
1
] | alex<agm002309048> | P4/nmm | Rh-Sn-Yb | 0.040252 | null | null | -0.000157 | 3,926.472582 | 77.681816 |
[
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] | [
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1,
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] | mp-865992 | Fm-3m | Rh-Sn-Yb | 0 | 0 | null | 0.000001 | 4,768.958982 | 141.33197 |
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1.570552784925... | [
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1,
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[
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] | mp-1189790 | Im-3 | Cu-Fe-Nd-O | 0.02462 | 0.873 | null | 0.095227 | 1,521.934473 | 188.879486 |
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] | alex<agm004874948> | P-3m1 | Ba-Mo-O-Zn | 0.027025 | null | null | 0.000034 | 2,910.559131 | 42.348633 |
[
[
-2.9107629100000003,
-1.6805297496356792,
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[
0,
0,
0
],
[
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[
0,
0,
-3.60719484
],
[
-2.9107629100000003,
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-1.2261833532400612
],
[
-2.... | [
[
-2.9107629100000003,
-5.0415892489070355,
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],
[
-2.9107629099999994,
5.0415892489070355,
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[
0,
0,
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] | [
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56,
56,
30,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673253> | P-3m1 | Ba-Mo-O-Zn | 0.030414 | null | null | 0.009445 | 2,656.939328 | 121.398819 |
[
[
3.9946547191291457,
1.8301959943365809,
3.169992450000001
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[
1.1995986308708548,
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[
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0
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[
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],
[
3.8067549416069033,
-0.7658686658094711,
... | [
[
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0,
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[
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[
3.3620154994149027e-16,
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3.169992449999999
]
] | [
55,
55,
3,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1206440 | P-3m1 | Cr-Cs-F-Li | 0 | 4.3359 | null | null | 4,577.185759 | 22.29022 |
[
[
-5.956640349611947e-17,
3.7510527680594223,
1.0405878825281443e-16
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[
4.440892098500626e-16,
11.253158304178264,
1.4432899320127035e-15
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[
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0
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[
4.440892098500626e-16,
7.502105536118844,
5.481479981028771e-16
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[
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... | [
[
1.7682632325889245,
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[
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5.001403690745895,
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[
-3.5365264651778485,
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0
]
] | [
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55,
3,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002283591> | Fm-3m | Cr-Cs-F-Li | 0.052919 | null | null | 0.01846 | 4,577.185759 | 25.514996 |
[
[
3.1839503249999996,
5.369841022997955,
5.845065685972087
],
[
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1.8871323859720863
],
[
3.1839503249999996,
5.369841022997955,
2.0708009140279144
],
[
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1.4886884770020452,
6.028734214027914... | [
[
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0,
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[
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6.8585295,
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],
[
0,
0,
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] | [
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55,
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55,
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3,
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24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004927964> | Pmmn | Cr-Cs-F-Li | 0.023463 | null | null | 0.017355 | 4,577.185759 | 24.793709 |
[
[
-3.1542856250716333,
-2.227476855697376,
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],
[
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[
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0
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[
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0,
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[
0,
0,
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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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0,
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] | [
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24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1226357 | R-3m | Cr-Cs-F-Li | 0 | 3.1832 | null | null | 3,967.500267 | 24.637522 |
[
[
4.944978070872862e-10,
2.6754535274835116,
11.66815449760578
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[
2.2926473664080715,
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[
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[
2.292647366446003,
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],
... | [
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[
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] | [
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66,
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49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-1189860 | Cmc2_1 | Ba-Dy-In-Te | 0.001726 | 0.7071 | null | null | 3,774.282252 | 23.866213 |
[
[
2.2772228849999996,
3.8401737826951856,
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[
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[
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[
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5.783220996286038,
0.489521548581713... | [
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[
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[
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0,
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] | [
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66,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004861432> | P2/m | Ba-Dy-In-Te | 0.090173 | null | null | -0.00011 | 3,634.934698 | 31.974773 |
[
[
3.607107437992593,
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[
1.8035537189962967,
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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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37,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205717 | I4/mmm | F-K-Mn-Rb | 0.005133 | 1.7047 | null | 0.021597 | 4,161.351149 | 37.525738 |
[
[
0,
0,
0
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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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5.98525727,
3.6649130788894627e-16
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[
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] | [
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19,
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37,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1223892 | P-4m2 | F-K-Mn-Rb | 0.001973 | 3.37 | null | 0.019807 | 3,509.081432 | 16.170023 |
[
[
5.307565740640705,
4.5502543056144225,
9.760078280217284
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[
5.820564123745287,
6.510119911799532,
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[
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],
[
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],
[... | [
[
4.5370792202069845,
0,
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[
1.7234927759709762,
6.584453919117706,
1.9752946628724926
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[
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0,
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] | [
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28,
28,
28,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-1209867 | C2/m | Mo-Ni-P | 0.017711 | 0 | null | 0.0001 | 4,485.821406 | 248.265045 |
[
[
2.4343393167476154e-16,
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2.2953009158259596
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[
1.6653451100714551e-16,
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6.16082999582596
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[
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3.1404563283480793
],
[
1.927504,
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5.713754499... | [
[
3.855008,
0,
2.3605116039437203e-16
],
[
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6.69529276469498,
3.8655290800000013
],
[
4.09968442681907e-16,
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3.8655290799999986
]
] | [
65,
65,
65,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | mp-567413 | P-62m | In-Pt-Tb | 0 | 0 | null | 0 | 5,327.268098 | 100.609283 |
[
[
4.440892098500626e-16,
11.099075105376556,
1.4432899320127035e-15
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[
3.3306690738754696e-16,
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[
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[
0.9890062000638697,
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1.7130089875112506
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[
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8.7... | [
[
1.7440513937579019,
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[
1.7440513937579019,
4.932922269056247,
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],
[
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0
]
] | [
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37,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1223322 | F-43m | F-K-Mn-Rb | 0.003113 | 3.3435 | null | 0.019239 | 3,625.922929 | 16.366764 |
[
[
2.674931605,
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[
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[
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[
3.733479828109573,
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[
3.733479828109572,
... | [
[
5.34986321,
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[
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3.114468010000001
],
[
3.303127653206836e-16,
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3.114468009999999
]
] | [
19,
37,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005087407> | P312 | F-K-Mn-Rb | 0.030598 | null | null | 0.016702 | 3,625.922929 | 11.248025 |
[
[
0,
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[
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[
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[
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[
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-2.49624394... | [
[
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[
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[
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0,
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] | [
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37,
37,
25,
25,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592104> | I4/mmm | F-K-Mn-Rb | 0.001975 | null | null | 0.048649 | 3,763.2723 | 35.254261 |
[
[
1.80376320599128,
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[
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[
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[
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[
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[
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],
[
7.2150528263643166,
0,
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] | [
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25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004705437> | Im-3m | F-K-Mn-Rb | 0.075287 | null | null | 0.040579 | 3,588.518246 | 33.793369 |
[
[
2.762454080306111,
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1.81874042543921
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[
1.310263240809567,
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[
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0.0002626298861694962
],
[
0.1906972814628879,
-2.0231631026060524,
0.642679420254... | [
[
0.35973509469208154,
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],
[
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0,
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],
[
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4.069984536927117,
6.278795357404308
]
] | [
19,
37,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005052140> | I4mm | F-K-Mn-Rb | 0.003906 | null | null | 0.04013 | 3,942.083363 | 39.98418 |
[
[
-2.998202685,
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[
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[
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[
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[
-2.998202685,
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],
[
-2.9982026... | [
[
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],
[
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3.67173932138025e-16
],
[
0,
0,
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]
] | [
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37,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004676990> | P-3m1 | F-K-Mn-Rb | 0.066032 | null | null | 0.033171 | 3,745.851977 | 26.913094 |
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