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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2.642742175... | [
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[
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1,
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[
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1.86566952... | [
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[
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] | alex<agm002248751> | P6/mmm | Al-Ni-Yb | 0.061619 | null | null | -0 | 2,136.537122 | 96.734901 |
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1.75190807257198... | [
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] | alex<agm002195314> | C2/m | Al-Ni-Yb | 0.018101 | null | null | 0.0001 | 2,494.74385 | 76.071823 |
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28
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28
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1.88492002501... | [
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28
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] | alex<agm003538847> | R-3m | Mg-Ni-Tm | 0.069137 | null | null | -0.013971 | 2,079.825183 | 139.970764 |
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28
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[
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[
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] | alex<agm002208539> | Pnma | Cu-Ge-Tm | 0.034603 | null | null | -0.000011 | 2,481.091144 | 70.260292 |
[
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7.5902684... | [
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29,
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[
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[
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[
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2.... | [
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29,
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[
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] | alex<agm002267021> | P6_3/mmc | Cu-Ge-Tm | 0.09764 | null | null | 0.00014 | 2,150.50074 | 83.123772 |
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32
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] | alex<agm003456002> | R-3m | Cu-Ge-Tm | 0.068995 | null | null | -0 | 2,077.77581 | 88.04332 |
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[
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29,
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] | alex<agm003628659> | P2_1/m | Cu-Ge-Tm | 0.066499 | null | null | 0.000002 | 2,701.645735 | 70.997841 |
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[
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3.1525385469195... | [
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69,
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[
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1.3835252868566232
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[
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[
2.7476639... | [
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[
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[
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] | [
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69,
69,
29,
29,
29,
29,
32,
32
] | [
1,
1,
1
] | alex<agm002146231> | P-62m | Cu-Ge-Tm | 0.040259 | null | null | -0.000018 | 2,458.874772 | 70.025963 |
[
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[
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] | [
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64,
28,
28,
50
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1,
1,
1
] | mp-1206945 | Immm | Gd-Ni-Sn | 0 | 0 | null | 0.138141 | 2,435.477649 | 93.755173 |
[
[
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[
4.1... | [
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22,
22,
22,
29,
29,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-1208239 | P6_3/mcm | Cu-Sn-Ti | 0 | 0 | null | 0.003606 | 1,590.357369 | 110.582977 |
[
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[
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[
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0,
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] | [
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22,
29,
29,
50,
50
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1,
1,
1
] | mp-19983 | P6_3mc | Cu-Sn-Ti | 0.013042 | 0 | 102.813068 | -0 | 1,572.386072 | 98.386475 |
[
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[
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[
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] | [
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29,
50
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1,
1,
1
] | alex<agm001259459> | P-6m2 | Cu-Sn-Ti | 0.083071 | null | null | -0.000001 | 1,572.386072 | 106.638268 |
[
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[
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] | [
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22,
22,
22,
29,
29,
29,
29,
50,
50
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1,
1,
1
] | alex<agm002321798> | P4/mbm | Cu-Sn-Ti | 0.090842 | null | null | 0.000065 | 1,562.78811 | 122.643555 |
[
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] | [
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22,
29,
29,
50
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1,
1,
1
] | alex<agm002358323> | Cmmm | Cu-Sn-Ti | 0.074194 | null | null | 0.000398 | 1,562.78811 | 124.655777 |
[
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[
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[
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] | [
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41,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182756> | C2/m | Mn-Nb-S | 0.0555 | null | null | 0.016806 | 3,783.802541 | 22.059649 |
[
[
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[
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5.596253386147858... | [
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[
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22,
22,
22,
22,
22,
29,
50,
50
] | [
1,
1,
1
] | alex<agm003500910> | P-62m | Cu-Sn-Ti | 0.076932 | null | null | 0.000455 | 1,589.195944 | 104.387299 |
[
[
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[
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5.585830834698437,
-1.237737665... | [
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] | [
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29,
29,
29,
29,
50
] | [
1,
1,
1
] | alex<agm001186178> | F-43m | Cu-Sn-Ti | 0.099045 | null | null | 0.021701 | 1,539.589458 | 118.109528 |
[
[
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[
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... | [
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[
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] | [
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22,
29,
29,
29,
29,
50,
50
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1,
1,
1
] | alex<agm003635026> | Pmmn | Cu-Sn-Ti | 0.090536 | null | null | -0.000001 | 1,556.722705 | 102.958549 |
[
[
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[
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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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29,
29,
50
] | [
1,
1,
1
] | alex<agm001228698> | P4/mmm | Cu-Sn-Ti | 0.05212 | null | null | 0.000381 | 1,556.722705 | 112.200417 |
[
[
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[
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[
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] | [
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[
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] | [
22,
22,
29,
50
] | [
1,
1,
1
] | alex<agm001228131> | P4/mmm | Cu-Sn-Ti | 0.060912 | null | null | 0.001068 | 1,577.140904 | 120.258446 |
[
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[
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-0.63726951357203... | [
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[
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] | [
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22,
22,
22,
22,
22,
29,
50,
50
] | [
1,
1,
1
] | alex<agm003526392> | C2/m | Cu-Sn-Ti | 0.060901 | null | null | 0.004492 | 1,590.708318 | 109.868172 |
[
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[
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[
2.754660187634448,
0.9543547039127682,... | [
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[
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] | [
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15,
15,
46,
46
] | [
1,
1,
1
] | mp-1207218 | I4/mmm | Ce-P-Pd | 0 | 0 | null | 0.002233 | 5,912.246656 | 128.254822 |
[
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[
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... | [
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[
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] | [
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58,
15,
15,
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46,
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] | [
1,
1,
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] | alex<agm002232450> | P4/nmm | Ce-P-Pd | 0.03152 | null | null | 0.00686 | 5,912.246656 | 122.740547 |
[
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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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58,
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15,
46,
46
] | [
1,
1,
1
] | mp-7003 | P6_3/mmc | Ce-P-Pd | 0 | 0 | null | 0.01656 | 5,202.288294 | 105.189049 |
[
[
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[
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1.912818007837025e-33,
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[
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] | [
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59,
21,
21,
14,
14
] | [
1,
1,
1
] | mp-1024960 | I4/mmm | Pr-Sc-Si | 0.010158 | 0 | null | null | 3,118.503128 | 68.813347 |
[
[
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[
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[
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] | [
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15,
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] | [
1,
1,
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] | alex<agm002233352> | P-6m2 | Ce-P-Pd | 0.002285 | null | null | 0.016005 | 5,202.288294 | 103.893745 |
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[
3.... | [
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[
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] | [
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15,
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46,
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] | [
1,
1,
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] | alex<agm003632444> | Pnma | Ce-P-Pd | 0.076181 | null | null | 0.001548 | 5,192.01788 | 109.089363 |
[
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... | [
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[
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] | [
1,
1,
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] | alex<agm002305131> | I4/mmm | Ce-P-Pd | 0.060227 | null | null | 0.00002 | 5,192.01788 | 111.761917 |
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[
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3... | [
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] | alex<agm003476684> | Immm | Ce-P-Pd | 0.03219 | null | null | 0.008022 | 6,820.131767 | 121.289169 |
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[
3.2832088446221066,
0.6194444610631424,
0.607231209650985
],
[
2.051212672818679,
6.750570618936858,
5.397362014124837
],
[
... | [
[
5.334421517440786,
0,
-2.0272927762241792
],
[
-4.512832688694862e-16,
7.37001508,
4.512832688694862e-16
],
[
0,
0,
8.031886
]
] | [
58,
58,
58,
58,
15,
15,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003336164> | Cmce | Ce-P-Pd | 0.085113 | null | null | -0.000077 | 5,605.109956 | 112.401276 |
[
[
-3.512957288753971,
0.7457539673251663,
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],
[
-0.33401636538021556,
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],
[
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3.270318589936312,
-0.7756931030815258
],
[
-2.732234925069565,
-1.8056812933865642,
-2.625519128047955... | [
[
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0,
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],
[
-0.9174822215540054,
6.540637179872624,
-3.5435008382896234
],
[
0.9174822215540054,
-6.540637179872624,
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]
] | [
58,
58,
58,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003379335> | Immm | Ce-P-Pd | 0.002841 | null | null | 0.002786 | 5,505.986847 | 114.705971 |
[
[
2.04693465,
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2.5067719671863073e-16
],
[
0,
0,
3.534256705
],
[
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2.04693465,
2.1225826863486703
],
[
-1.2533859835931537e-16,
2.04693465,
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],
[
2.04693465,
0,
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],
[... | [
[
4.0938693,
0,
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],
[
-2.5067719671863073e-16,
4.0938693,
2.5067719671863073e-16
],
[
0,
0,
7.06851341
]
] | [
58,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002378800> | P4/mmm | Ce-P-Pd | 0.050022 | null | null | 0.003022 | 6,895.899298 | 135.997787 |
[
[
0,
0,
0
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[
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[
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[
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],
[
1.4818448403120645,
-2.182308804493967... | [
[
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[
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[
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0,
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] | [
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15,
15,
15,
15,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003662491> | I-42m | Ce-P-Pd | 0.087948 | null | null | 0.00375 | 6,841.187745 | 139.791916 |
[
[
2.24015,
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[
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[
2.24015,
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[
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[
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0
],
[
... | [
[
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0,
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],
[
-4.549249961575235e-16,
7.429489,
4.549249961575235e-16
],
[
0,
0,
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]
] | [
59,
59,
59,
59,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1205499 | P4/mbm | Pr-Sc-Si | 0 | 0 | null | 0.000018 | 2,956.320819 | 65.731186 |
[
[
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0,
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],
[
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3.86549394,
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[
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],
[
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1.6975162790851188,
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],
[
1.9402... | [
[
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0,
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],
[
-4.733864780744491e-16,
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],
[
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0,
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] | [
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58,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003457082> | P4_2/mnm | Ce-P-Pd | 0 | null | null | -0.006693 | 6,620.111261 | 131.469193 |
[
[
-1.303554109471152e-16,
2.1288654171614825,
3.687303065
],
[
1.3035541094711528e-16,
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[
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[
2.094108355,
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],
[
... | [
[
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0,
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[
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],
[
3.910662328413456e-16,
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3.6873030649999987
]
] | [
58,
58,
15,
15,
15,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003350027> | P-62m | Ce-P-Pd | 0.004573 | null | null | 0.008225 | 6,376.344861 | 122.774513 |
[
[
4.686558544640591,
4.675156864597229,
0.2487451680360006
],
[
1.0860844565458545,
2.2017121315418935,
6.782522831964
],
[
4.546384456545854,
2.2017121315418935,
3.764379168036
],
[
1.2262585446405898,
4.675156864597229,
3.2668888319640006
],
[
6.... | [
[
6.9206,
0,
4.2376453190895867e-16
],
[
-1.1479569988135558,
6.876868996139121,
4.2691340437894287e-16
],
[
0,
0,
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]
] | [
62,
62,
62,
62,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1208844 | P2_1/c | Br-S-Sm | 0 | 2.9463 | null | 0.000029 | 4,000.772313 | 18.244572 |
[
[
-2.09585448,
1.2100421482102832,
-2.484646173005986
],
[
-2.0958544800000003,
-1.2100421482102834,
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],
[
0,
0,
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]
] | [
[
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],
[
-2.0958544799999994,
3.630126444630849,
2.5666814804106404e-16
],
[
0,
0,
-6.80636925
]
] | [
62,
16,
35
] | [
1,
1,
1
] | alex<agm001278049> | P3m1 | Br-S-Sm | 0.095524 | null | null | 0.000023 | 4,000.772313 | 13.579478 |
[
[
-3.923072729701355e-16,
6.406863974874636,
4.267892525
],
[
2.7740649999999993,
4.267892525,
2.128921075125364
],
[
2.7740649999999993,
4.267892525,
6.406863974874636
],
[
-1.3035881901448093e-16,
2.1289210751253638,
4.267892525
],
[
-2.613330459... | [
[
5.54813,
0,
3.397249822876702e-16
],
[
-5.226660919846164e-16,
8.53578505,
5.226660919846164e-16
],
[
0,
0,
8.53578505
]
] | [
62,
62,
62,
62,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003609806> | P4_2/mmc | Br-S-Sm | 0.046104 | null | null | 0 | 4,000.772313 | 9.948607 |
[
[
-0.7058572204517994,
-0.4173808479476985,
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],
[
-5.199559530729598,
-3.0745546025602404,
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],
[
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],
[
-1.610465375456334,
-0.9522852278370568,
-2.38589417532600... | [
[
-1.9202991736427828,
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],
[
-3.9851175775386145,
0,
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],
[
0,
0,
-10.84275419
]
] | [
62,
62,
16,
35,
35
] | [
1,
1,
1
] | alex<agm002311420> | R-3m | Br-S-Sm | 0 | null | null | -0 | 4,196.105507 | 13.733603 |
[
[
3.6549085511637167,
4.545904203213612,
5.070744773987359
],
[
7.309817100168861,
2.351105498066768,
6.146189337379136
],
[
6.663861793109528,
0,
7.741342027563035
],
[
0.645955306306439,
0,
2.4001475196083653
],
[
1.712752791525703,
0,
4.... | [
[
7.309817099415967,
0,
2.1508891271714004
],
[
3.6549085519166105,
6.897009701280381,
1.0754445641950943
],
[
0,
0,
7.99060042
]
] | [
62,
62,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002353181> | C2/m | Br-S-Sm | 0.004355 | null | null | 0 | 4,362.623364 | 5.113966 |
[
[
3.780758315473766,
4.011355963597248,
5.714020119757421
],
[
-0.02101912278600851,
2.0554833044248997,
-1.121028227660626
],
[
5.9515072069926,
0.17588616395493728,
0.22482252953193543
],
[
-2.1917680143048424,
5.8909531040672105,
4.36816936256486
],
... | [
[
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0,
-0.12560060751529878
],
[
-3.860339079619914,
6.0668392680221475,
-3.246410860387906
],
[
0,
0,
7.96500336
]
] | [
62,
62,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002353182> | P-1 | Br-S-Sm | 0 | null | null | 0.000004 | 4,362.623364 | 4.927306 |
[
[
-2.8050661148694952e-8,
1.9823196814741446,
4.119060175314723
],
[
2.7882495125328486,
4.121582843634867,
2.2681349555308636
],
[
-5.105441943001167e-10,
6.018220214193299,
0.21362493828731324
],
[
2.7882494849927317,
0.08568231091571274,
6.1735701925582... | [
[
5.57649897,
0,
3.414620807029506e-16
],
[
-2.788249485517813,
6.103902525109012,
-2.0080025891544144
],
[
0,
0,
8.39519772
]
] | [
62,
62,
62,
62,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | alex<agm003400104> | C2/m | Br-S-Sm | 0.080904 | null | null | -0 | 3,479.900349 | 18.092073 |
[
[
4.3318598590859265,
4.412988405806569,
10.253874429904185
],
[
3.470627324933141,
3.971475983086384,
4.292973157212423
],
[
1.8669966636885453,
1.6209167140834881,
1.5718333126687094
],
[
2.7282291978413302,
2.062429136803674,
7.532734585360473
],
[
... | [
[
4.232138634407272,
0,
0.9698034458776931
],
[
1.9667178883672,
6.033905119890058,
1.1366584866952012
],
[
0,
0,
9.71924581
]
] | [
59,
59,
59,
59,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003406712> | C2/m | Pr-Sc-Si | 0.014213 | null | null | 0.000356 | 2,956.320819 | 70.755608 |
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