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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1,
1
] | alex<agm003366876> | P2/m | Cd-Nd-Rh | 0.013898 | null | null | 0.000268 | 3,097.60186 | 63.96632 |
[
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[
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[
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1.33... | [
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48,
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45,
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1,
1
] | alex<agm002308726> | F-43m | Cd-Nd-Rh | 0.011893 | null | null | 0.000051 | 5,815.361191 | 155.065109 |
[
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48,
45,
45,
45,
45,
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45,
45,
45
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1,
1
] | alex<agm003334625> | Cmce | Cd-Nd-Rh | 0.048573 | null | null | -0 | 4,459.178051 | 114.370209 |
[
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45,
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] | [
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1,
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] | alex<agm003585488> | R3m | Cd-Nd-Rh | 0.004391 | null | null | -0.00005 | 5,900.06504 | 159.102448 |
[
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31,
27,
27
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1,
1
] | alex<agm003709523> | C2/m | Co-Ga-Tb | 0.073917 | null | null | 0.00232 | 2,922.868903 | 62.147034 |
[
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48,
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45,
45
] | [
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1,
1
] | alex<agm003458450> | Cc | Cd-Nd-Rh | 0.057235 | null | null | 0.000136 | 4,000.51732 | 74.379097 |
[
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48,
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45,
45
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1,
1
] | alex<agm002308447> | P6/mmm | Cd-Nd-Rh | 0.093108 | null | null | 0.000076 | 3,684.115637 | 86.345627 |
[
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[
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0... | [
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1,
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] | mp-1206247 | P4/mbm | Mg-Ni-Sm | 0 | 0 | null | 0.000079 | 2,532.628424 | 61.522034 |
[
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] | [
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28,
28
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1,
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] | alex<agm002221626> | Immm | Mg-Ni-Sm | 0.077956 | null | null | -0.000084 | 2,532.628424 | 71.582466 |
[
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1,
1
] | mp-1219044 | R3m | Mg-Ni-Sm | 0 | 0 | null | -0.002199 | 1,741.997153 | 121.236839 |
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[
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-1.72005500934... | [
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28
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1,
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] | mp-569494 | R-3m | Mg-Ni-Sm | 0 | 0 | null | -0.013612 | 1,763.9758 | 131.129761 |
[
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[
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[
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[
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] | [
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62,
12,
12,
28,
28,
28,
28
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1,
1,
1
] | alex<agm002220846> | P6_3/mmc | Mg-Ni-Sm | 0.08789 | null | null | 0 | 2,240.522743 | 86.966774 |
[
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] | [
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62,
12,
12,
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12,
28,
28
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1,
1,
1
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[
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[
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1.71... | [
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12,
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1,
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] | alex<agm002160919> | F-43m | Mg-Ni-Sm | 0 | null | null | 0.000789 | 2,028.21351 | 115.336403 |
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] | [
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31,
27,
27
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1,
1,
1
] | alex<agm002332765> | R-3m | Co-Ga-Tb | 0.076169 | null | null | 0.013715 | 2,722.486028 | 125.294594 |
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62,
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12,
12,
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28,
28,
28
] | [
1,
1,
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] | alex<agm002220886> | P-62m | Mg-Ni-Sm | 0.046146 | null | null | -0.000052 | 2,426.776152 | 63.066582 |
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] | [
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24,
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] | [
1,
1,
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] | mp-1206170 | P4/mmm | C-Cr-Si-Y | 0 | 0 | null | 0.016044 | 2,756.627352 | 173.826263 |
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] | [
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6
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1,
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] | alex<agm005008044> | Cmcm | C-Cr-Si-Y | 0.024356 | null | null | -0.000006 | 2,968.374026 | 161.42955 |
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] | alex<agm002140542> | C2/m | C-Cr-Si-Y | 0 | null | null | 0.000126 | 2,716.83975 | 127.110382 |
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] | [
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] | mp-1189739 | Cmc2_1 | Ba-Ga-Te-Y | 0.007951 | 0.4222 | null | null | 3,847.287493 | 24.723068 |
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] | [
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] | mp-1189729 | P-1 | Ba-Ga-Sm-Te | 0.013281 | 1.0132 | null | 0.000008 | 3,845.988875 | 19.239847 |
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[
4.204695566244748,
3.323155904863869,
6.58903515495366
],
[
1.2371328850060361,
2.1424434616232286,
2.641369718392159
],
[
3... | [
[
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0,
1.4389792584368644
],
[
1.5473305273344689,
5.465599366487098,
1.8018412349089545
],
[
0,
0,
5.98958438
]
] | [
60,
60,
14,
14,
76,
76,
6
] | [
1,
1,
1
] | alex<agm002330663> | C2/m | C-Nd-Os-Si | 0 | null | null | 0 | 5,994.449454 | 141.974945 |
[
[
0,
7.715650680180424,
2.220446049250313e-16
],
[
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3.8578253400902103,
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[
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],
[
0,
0,
0
],
[
2.06161896726947,
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... | [
[
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3.149901200000001
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[
1.8185963057407255,
5.143767120120283,
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[
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0
]
] | [
19,
37,
37,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1206427 | Fm-3m | Cu-F-K-Rb | 0.000683 | 0.8802 | null | 0.011413 | 4,059.717452 | 36.007496 |
[
[
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1.23246,
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[
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2.0329282816772687
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[
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4.445906754039291
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[
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2.2412361259607088
],
[
-2.263992291... | [
[
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0,
2.4367607527724863e-16
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[
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4.92984,
3.018656388154294e-16
],
[
0,
0,
6.68714288
]
] | [
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65,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002262940> | Pmma | Co-Ga-Tb | 0.002644 | null | null | 0.029258 | 2,722.486028 | 119.274628 |
[
[
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2.5709330530724754,
3.1099661798510665
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[
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[
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[
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0
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[
1.0507738392770627,
0.9169915573601879,... | [
[
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0,
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[
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[
0,
0,
6.2987682
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] | [
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37,
37,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003269626> | I4/m | Cu-F-K-Rb | 0 | null | null | 0.011355 | 4,059.717452 | 34.27961 |
[
[
0,
0,
0
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[
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[
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[
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2.404630123859764,
10.105182512878644
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[
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1.6646713543459337,
... | [
[
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0,
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[
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[
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0,
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] | [
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37,
37,
29,
29,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592008> | I4/mmm | Cu-F-K-Rb | 0.005315 | null | null | 0.010692 | 3,610.273222 | 46.022053 |
[
[
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1.48161505,
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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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5.9264602,
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],
[
0,
0,
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]
] | [
19,
19,
37,
37,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005057337> | Cmcm | Cu-F-K-Rb | 0.008411 | null | null | 0.00858 | 3,800.084324 | 30.155188 |
[
[
0,
0,
0
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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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[
-1.75... | [
[
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[
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[
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0,
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] | [
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29,
29,
29,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004705297> | Im-3m | Cu-F-K-Rb | 0 | null | null | 0.012587 | 3,702.734364 | 34.299656 |
[
[
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0,
3.43076235
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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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[
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0,
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] | [
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37,
37,
29,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004577708> | C2/m | Cu-F-K-Rb | 0.087305 | null | null | 0.004553 | 3,699.145692 | 31.650286 |
[
[
0,
0,
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[
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[
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[
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[
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[
-3.0364802... | [
[
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[
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[
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0,
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] | [
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37,
37,
37,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004676510> | P-3m1 | Cu-F-K-Rb | 0.02504 | null | null | 0.012172 | 3,819.278221 | 30.441648 |
[
[
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[
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[
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[
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-1.5275... | [
[
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[
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[
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]
] | [
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37,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005071102> | P312 | Cu-F-K-Rb | 0.056949 | null | null | 0.005625 | 3,510.792269 | 10.668646 |
[
[
0,
0,
0
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[
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[
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[
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[
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-2.0893951311... | [
[
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[
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0,
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[
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] | [
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37,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004893666> | I-4 | Cu-F-K-Rb | 0.027852 | null | null | -0.000004 | 3,004.948457 | 18.591509 |
[
[
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[
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[
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[
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[
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-1.6316147820570728,... | [
[
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[
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0,
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[
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4.051413003291689,
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] | [
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19,
37,
29,
29,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592007> | I4/mmm | Cu-F-K-Rb | 0.010763 | null | null | 0.011058 | 3,459.492818 | 46.22155 |
[
[
1.8678311712005213,
2.7540353812307625,
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[
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[
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[
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[
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[
4.... | [
[
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0,
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[
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[
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0,
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] | [
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19,
37,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004909902> | P2/m | Cu-F-K-Rb | 0.028136 | null | null | 0.000525 | 3,689.691243 | 21.512362 |
[
[
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[
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[
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[
-2.7604886750000004,
-1.5937688796061638,
-0.43824452020326... | [
[
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[
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[
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0,
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]
] | [
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65,
65,
65,
31,
31,
31,
31,
31,
31,
27,
27
] | [
1,
1,
1
] | alex<agm002264963> | P6_3/mmc | Co-Ga-Tb | 0.044067 | null | null | -0.000074 | 2,631.402472 | 91.00843 |
[
[
1.8440687238417635,
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[
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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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0,
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] | [
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29,
29,
29,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004705298> | Im-3 | Cu-F-K-Rb | 0.04348 | null | null | 0.005422 | 3,431.998928 | 20.250088 |
[
[
3.2473735925814124,
3.9333792362869366,
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[
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[
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[
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],
[
1.695944271836... | [
[
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[
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],
[
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0,
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]
] | [
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19,
37,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002269849> | R-3m | Cu-F-K-Rb | 0.028236 | null | null | 0.010272 | 3,933.539644 | 24.164974 |
[
[
6.1163731341074286,
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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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6.47068022,
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],
[
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0,
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]
] | [
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37,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004937539> | P2_1/c | Cu-F-K-Rb | 0.017828 | null | null | 0.011276 | 3,933.539644 | 24.957596 |
[
[
0.786846872280344,
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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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] | [
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71,
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14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1189864 | P-1 | Li-Lu-O-Si | 0.098466 | 0 | null | 0.009225 | 2,252.324526 | 86.908661 |
[
[
7.994803519359334e-10,
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[
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[
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1.7820597500000002
... | [
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[
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],
[
0,
0,
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]
] | [
69,
69,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | mp-1205703 | Cmcm | C-Ru-Si-Tm | 0 | 0 | null | 0.000018 | 5,289.551116 | 156.595718 |
[
[
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[
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[
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[
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],
[
-3.0406297200000005... | [
[
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],
[
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],
[
0,
0,
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]
] | [
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11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-12047 | P-3m1 | K-Na-O-Ru | 0.005936 | 0.4916 | null | 0.016006 | 5,393.343118 | 23.902903 |
[
[
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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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[
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1.174526385... | [
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