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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4.088330309947687... | [
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] | mp-676599 | Fmm2 | Cu-N-O | 0.035645 | 0 | null | null | 1,227.937029 | 79.788727 |
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] | mp-1187355 | Fm-3m | Mg-Tb-Tl | 0.039398 | 0 | null | 0.000001 | 5,340.912626 | 42.477505 |
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] | mp-976885 | R32 | Li-Mg | 0.010679 | 0 | null | 0.000009 | 1,845.049362 | 22.146446 |
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] | mp-1206540 | P-62m | Mg-Tb-Tl | 0 | 0 | null | 0.00003 | 4,729.741935 | 41.081882 |
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[
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[
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[
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[
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[
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65,
12,
12,
12,
81,
81,
81
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1,
1,
1
] | alex<agm003329729> | Pmmm | Mg-Tb-Tl | 0.058256 | null | null | -0 | 4,987.739029 | 40.67012 |
[
[
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[
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[
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[
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[
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[
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[
2.50475733... | [
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[
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[
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65,
12,
81,
81,
81,
81,
81,
81,
81,
81
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1,
1,
1
] | alex<agm003534522> | P4/mmm | Mg-Tb-Tl | 0.030659 | null | null | 0 | 5,879.673948 | 34.196926 |
[
[
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[
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[
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[
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[
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[
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1.895820935,
2.016228279... | [
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[
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[
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] | [
65,
65,
65,
12,
81,
81
] | [
1,
1,
1
] | alex<agm003419214> | P4/mmm | Mg-Tb-Tl | 0.048905 | null | null | 0.001235 | 4,558.061072 | 46.657894 |
[
[
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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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3,
3,
3,
12,
12
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1,
1,
1
] | alex<agm003197898> | I4_1/amd | Li-Mg | 0.089022 | null | null | 0.000036 | 1,845.049362 | 27.108854 |
[
[
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[
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[
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65,
65,
65,
12,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003554782> | Pmm2 | Mg-Tb-Tl | 0.095829 | null | null | 0.000524 | 4,687.799283 | 41.217693 |
[
[
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[
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[
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[
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[
1.9057967549999997,
1.90... | [
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0,
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[
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[
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] | [
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65,
65,
65,
65,
12,
12,
12,
12,
81
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1,
1,
1
] | alex<agm003648087> | P4/mmm | Mg-Tb-Tl | 0.0449 | null | null | 0.000001 | 3,503.319741 | 46.263428 |
[
[
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[
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[
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[
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[
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[
1.9111888949999998,
1.911188895,
5.700... | [
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[
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[
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] | [
65,
65,
65,
12,
12,
81
] | [
1,
1,
1
] | alex<agm003439073> | P4/mmm | Mg-Tb-Tl | 0.04732 | null | null | -0 | 3,879.036856 | 46.185562 |
[
[
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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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4.54491895,
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[
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0,
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] | [
65,
12,
12,
81
] | [
1,
1,
1
] | alex<agm001213489> | P4/mmm | Mg-Tb-Tl | 0.080634 | null | null | -0.000004 | 4,480.168681 | 37.819321 |
[
[
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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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65,
12,
12,
12,
12,
12,
12,
81,
81,
81,
81,
81,
81,
81,
81
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1,
1,
1
] | alex<agm003335959> | Cmce | Mg-Tb-Tl | 0.099246 | null | null | 0.000053 | 5,243.537398 | 36.424118 |
[
[
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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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65,
65,
65,
65,
12,
81,
81,
81,
81
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1,
1,
1
] | alex<agm003648086> | P4/mmm | Mg-Tb-Tl | 0.041875 | null | null | -0 | 4,759.931598 | 45.404049 |
[
[
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[
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[
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[
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[
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4.92111499,
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[
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] | [
65,
65,
65,
65,
65,
65,
12,
81
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1,
1,
1
] | alex<agm003774896> | P4/mmm | Mg-Tb-Tl | 0.059537 | null | null | 0.00201 | 3,634.333136 | 46.202675 |
[
[
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0,
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[
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[
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[
4.83413654131... | [
[
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[
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[
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] | [
65,
12,
12,
81,
81
] | [
1,
1,
1
] | alex<agm003398378> | C2/m | Mg-Tb-Tl | 0.066832 | null | null | -0 | 5,150.002341 | 35.690956 |
[
[
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[
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[
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[
3.809074552500000... | [
[
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[
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12,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
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1,
1,
1
] | alex<agm003578908> | P2_1/m | Mg-Tb-Tl | 0.073219 | null | null | 0.000242 | 5,829.394921 | 32.60133 |
[
[
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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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65,
12,
81
] | [
1,
1,
1
] | alex<agm002161395> | Fm-3m | Mg-Tb-Tl | 0.032514 | null | null | 0.000003 | 4,255.837406 | 51.205402 |
[
[
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[
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[
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[
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3.597154917084321,
-1.3851781773389977... | [
[
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[
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[
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] | [
3,
3,
3,
3,
12,
12
] | [
1,
1,
1
] | alex<agm003280902> | Imma | Li-Mg | 0.097374 | null | null | -0.000106 | 1,845.049362 | 24.511316 |
[
[
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[
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[
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[
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1.92107538,
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[
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3.84215076,
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[
0,
0,
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] | [
65,
65,
12,
81
] | [
1,
1,
1
] | alex<agm001146958> | P4/mmm | Mg-Tb-Tl | 0.040691 | null | null | 0.00089 | 4,255.837406 | 49.79884 |
[
[
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[
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[
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[
2.2424059919395787,
-6.306963597427457,
-1.70653231611318... | [
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0,
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[
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[
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0,
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] | [
65,
65,
65,
65,
65,
65,
12,
12,
81,
81
] | [
1,
1,
1
] | alex<agm003706376> | C2/m | Mg-Tb-Tl | 0.059006 | null | null | 0.000245 | 3,995.453073 | 42.325516 |
[
[
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[
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[
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[
1.6747502374999998,
2.42... | [
[
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0,
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[
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[
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] | [
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65,
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65,
65,
65,
65,
65,
65,
65,
12,
12,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003567795> | P6_3/mcm | Mg-Tb-Tl | 0.010769 | null | null | 0.000004 | 4,511.593159 | 38.483524 |
[
[
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[
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[
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[
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-5.309514405654726,
1.995845624497361... | [
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[
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[
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0,
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] | [
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65,
65,
65,
65,
65,
65,
65,
12,
12,
81
] | [
1,
1,
1
] | alex<agm003532537> | C2/m | Mg-Tb-Tl | 0.037491 | null | null | -0.000001 | 3,472.945864 | 44.206329 |
[
[
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[
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[
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[... | [
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[
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] | [
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12,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003751947> | Amm2 | Mg-Tb-Tl | 0.099248 | null | null | 0.000013 | 5,814.34734 | 35.367016 |
[
[
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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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65,
65,
65,
12,
12,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003392327> | P4/mbm | Mg-Tb-Tl | 0.053189 | null | null | -0.000033 | 4,866.645417 | 41.687672 |
[
[
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[
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[
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81
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1,
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] | alex<agm003267124> | P-62m | Li-Mg | 0.066641 | null | null | 0.000192 | 1,845.049362 | 24.778339 |
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80
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[
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[
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] | [
38,
38,
31,
80
] | [
1,
1,
1
] | mp-1187068 | Fm-3m | Ga-Hg-Sr | 0.01535 | 0 | null | 0.000005 | 2,872.885381 | 36.124409 |
[
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[
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[
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38,
38,
38,
31,
31,
80,
80
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1,
1,
1
] | alex<agm003626572> | P2_1/m | Ga-Hg-Sr | 0.043164 | null | null | -0.000001 | 2,872.885381 | 28.385178 |
[
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[
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] | [
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80
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1,
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[
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] | [
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80
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1,
1
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[
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12,
12
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1,
1
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[
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] | [
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38,
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31,
80,
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1,
1,
1
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[
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] | [
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31,
80
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1,
1
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[
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80,
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1,
1
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[
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31,
31,
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31,
80,
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1,
1,
1
] | alex<agm003428076> | Fmmm | Ga-Hg-Sr | 0.02718 | null | null | -0.000001 | 2,640.979044 | 42.892979 |
[
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] | [
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38,
38,
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80
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] | alex<agm003745698> | R-3m | Ga-Hg-Sr | 0.095373 | null | null | 0.000702 | 2,908.767818 | 27.59267 |
[
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] | [
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1,
1,
1
] | alex<agm003723113> | Cmcm | Ga-Hg-Sr | 0.031456 | null | null | 0 | 2,577.732675 | 46.398712 |
[
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[
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1,
1,
1
] | alex<agm003380855> | C2/m | Ga-Hg-Sr | 0.062282 | null | null | -0 | 2,831.453629 | 40.901802 |
[
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80,
80,
80,
80,
80,
80,
80
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1,
1,
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] | alex<agm003716280> | Pnma | Ga-Hg-Sr | 0.062347 | null | null | 0.000001 | 2,978.239999 | 33.345131 |
[
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[
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[
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] | [
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31,
31,
80,
80
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1,
1,
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] | alex<agm002151099> | I4/mmm | Ga-Hg-Sr | 0.042538 | null | null | -0 | 2,819.700245 | 46.600952 |
[
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] | [
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38,
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31,
31,
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31,
80,
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1,
1
] | alex<agm003403362> | C2/m | Ga-Hg-Sr | 0.063319 | null | null | 0.001343 | 2,741.242363 | 32.580772 |
[
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[
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] | [
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80,
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1,
1,
1
] | alex<agm003644776> | P4/mmm | Ga-Hg-Sr | 0 | null | null | 0.000104 | 3,002.702447 | 31.186205 |
[
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[
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] | [
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38,
38,
38,
38,
31,
31,
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1,
1,
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] | alex<agm003531023> | C2/m | Ga-Hg-Sr | 0.016192 | null | null | 0.000187 | 2,871.9192 | 18.541538 |
[
[
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[
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[
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38,
38,
38,
38,
31,
80,
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1,
1,
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] | alex<agm003531022> | C2/m | Ga-Hg-Sr | 0.035837 | null | null | -0.000015 | 2,968.787051 | 19.461334 |
[
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[
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[
2.3999648... | [
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] | [
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38,
31,
31,
31,
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] | [
1,
1,
1
] | alex<agm003312791> | C2/m | Ga-Hg-Sr | 0.086931 | null | null | 0 | 2,758.184114 | 38.435078 |
[
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[
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31,
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80,
80,
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] | [
1,
1,
1
] | alex<agm003428075> | Fmmm | Ga-Hg-Sr | 0.017892 | null | null | 0.000109 | 2,980.491725 | 36.823589 |
[
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31,
31,
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] | alex<agm003339566> | C2/m | Ga-Hg-Sr | 0.016004 | null | null | 0.000147 | 2,939.273956 | 35.044243 |
[
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[
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3.5055... | [
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] | alex<agm003212347> | Pnma | Li-Mg | 0.035695 | null | null | 0.000073 | 1,845.049362 | 23.942656 |
[
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[
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] | [
[
1.4422052627348605,
4.079172484570985,
2.4979727900000004
],
[
1.4422052627348605,
4.079172484570985,
-2.4979727899999995
],
[
-2.8844105254697205,
4.079172484570985,
0
]
] | [
39,
39,
30,
78
] | [
1,
1,
1
] | mp-1187764 | Fm-3m | Pt-Y-Zn | 0.027354 | 0 | null | -0.000003 | 5,388.607332 | 86.069069 |
[
[
-1.5207702068943455e-16,
2.483606225,
1.5207702068943455e-16
],
[
0,
0,
2.483606225
],
[
1.781723265,
0,
1.0909908467243106e-16
],
[
1.7817232649999997,
2.483606225,
2.4836062250000004
]
] | [
[
3.56344653,
0,
2.1819816934486212e-16
],
[
-3.041540413788691e-16,
4.96721245,
3.041540413788691e-16
],
[
0,
0,
4.96721245
]
] | [
39,
39,
30,
78
] | [
1,
1,
1
] | alex<agm001233245> | P4/mmm | Pt-Y-Zn | 0.023312 | null | null | -0.000003 | 5,388.607332 | 85.498253 |
[
[
0.39155669603661214,
0,
1.101570090154824
],
[
1.401639336014717,
2.24223883,
3.9432451679270795
],
[
2.9694735768239036,
0,
2.655179546484804
],
[
2.428721666481588,
2.24223883,
1.1338770383481003
]
] | [
[
3.5969045932812582,
0,
-1.2785314523390836
],
[
-2.745950606083406e-16,
4.48447766,
2.745950606083406e-16
],
[
0,
0,
5.69886854
]
] | [
39,
39,
30,
78
] | [
1,
1,
1
] | alex<agm003192935> | Amm2 | Pt-Y-Zn | 0.003336 | null | null | -0.000003 | 5,388.607332 | 89.968697 |
[
[
-0.3534930298556003,
-0.6407993578150184,
-2.29237778315006
],
[
0.35349302985559977,
0.6407993578150183,
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],
[
1.2222190523041234,
2.215594418214398,
-0.8078063472192463
],
[
2.6192841724106986,
-1.5674573670674197e-33,
-0.403903173609... | [
[
-2.7941302402131507,
4.431188836428797,
-0.8078063472192463
],
[
5.238568344821397,
0,
-0.8078063472192463
],
[
-2.4444381046082464,
-4.431188836428797,
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]
] | [
39,
39,
30,
30,
30,
30,
30,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003365306> | Fmmm | Pt-Y-Zn | 0.058966 | null | null | -0 | 6,368.502965 | 110.771645 |
[
[
0,
0,
0
],
[
2.157280585,
-2.304742651056012,
1.3306437899999999
],
[
2.157280585,
2.3047426510560114,
1.330643790000001
],
[
2.157280585,
-1.882113741462619e-16,
2.66128758
],
[
4.31456117,
-1.5364951007040084,
2.66128758
],
[
4.... | [
[
4.31456117,
0,
2.64190676328298e-16
],
[
-2.82249571047413e-16,
4.609485302112024,
2.661287580000001
],
[
2.82249571047413e-16,
-4.609485302112024,
2.6612875799999993
]
] | [
39,
30,
30,
30,
78,
78
] | [
1,
1,
1
] | alex<agm002324492> | P6/mmm | Pt-Y-Zn | 0 | null | null | 0.000004 | 6,152.095485 | 117.451233 |
[
[
2.1571527417569576,
0.7817837201428866,
1.7739969775000002
],
[
-2.0595065440509613e-8,
4.116816466261483,
5.3219909325
],
[
2.157152742427533,
3.608967220184509,
3.135236871927131
],
[
-2.1265641040177484e-8,
1.28963296621986,
3.96075103807287
],
[
... | [
[
4.31430544,
0,
2.6417501738200065e-16
],
[
-2.157152718838108,
4.898600186404369,
3.2774801803102124e-16
],
[
0,
0,
7.09598791
]
] | [
39,
39,
30,
30,
30,
30,
78,
78
] | [
1,
1,
1
] | alex<agm002324372> | Cmcm | Pt-Y-Zn | 0.024496 | null | null | 0.000001 | 5,436.188852 | 100.514832 |
[
[
1.9407363300000002,
-3.7763014370603942,
5.13037857877201
],
[
1.9407363300000002,
-2.554887461717868,
1.4750649637720108
],
[
1.94073633,
1.9237714056295156e-16,
4.360497302455978
],
[
9.708009187444777e-17,
-1.5854382168318022,
6.395274048728638
],
... | [
[
3.88147266,
0,
2.3767165345234816e-16
],
[
-3.876735109843028e-16,
6.3311888987782625,
3.655313615000001
],
[
3.876735109843028e-16,
-6.3311888987782625,
3.6553136149999985
]
] | [
39,
39,
39,
30,
30,
30,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002246988> | P-62m | Pt-Y-Zn | 0.006016 | null | null | 0.000001 | 6,098.178944 | 105.345131 |
[
[
7.857307521212799e-17,
-1.2831956980058836,
2.2225601449999997
],
[
1.7709709649999998,
1.2831956980058838,
2.2225601450000005
],
[
1.770970965,
0,
4.44512029
]
] | [
[
3.54194193,
0,
2.1688139236701494e-16
],
[
-2.357192256363839e-16,
3.8495870940176515,
2.222560145000001
],
[
2.357192256363839e-16,
-3.8495870940176515,
2.222560144999999
]
] | [
39,
30,
78
] | [
1,
1,
1
] | alex<agm003161089> | P-6m2 | Pt-Y-Zn | 0.092184 | null | null | 0 | 6,098.178944 | 103.219841 |
[
[
1.0588850175,
0.2820875587098629,
2.553224613273134
],
[
3.1766550525,
3.184355506290137,
6.617465703273135
],
[
3.1766550524999997,
6.650798571290137,
5.575257566726867
],
[
1.0588850174999997,
3.7485306237098635,
1.5110164767268666
],
[
3.17665... | [
[
4.23554007,
0,
2.5935202946929283e-16
],
[
-4.2451684039787903e-16,
6.93288613,
4.2451684039787903e-16
],
[
0,
0,
8.12848218
]
] | [
39,
39,
39,
39,
30,
30,
30,
30,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002360804> | Pnma | Pt-Y-Zn | 0 | null | null | -0.000101 | 6,098.178944 | 102.630173 |
[
[
0,
0,
0
],
[
0.9998980792063781,
-0.918829642432418,
3.44277633
],
[
2.6885660132073466,
0.9188296424324184,
2.3715222593522762
],
[
2.3633001012734347,
-1.4420833505837751,
1.2515903332108986
],
[
1.3251639911402902,
1.4420833505837753,
... | [
[
0.31112822441178756,
-3.675318569729673,
1.071254070647724
],
[
3.688464092413725,
0,
-1.071254070647724
],
[
-0.31112822441178756,
3.675318569729673,
5.814298589352276
]
] | [
39,
30,
30,
78,
78
] | [
1,
1,
1
] | alex<agm002951466> | I4/mmm | Pt-Y-Zn | 0.0186 | null | null | 0.00005 | 6,608.119472 | 118.611679 |
[
[
2.11711265381475,
0.0002763702872777085,
-0.3359097708923306
],
[
4.179575954131018,
2.1158820315328235,
12.596330004762567
],
[
1.0317705063214067,
1.0583555711973278,
6.469498399107671
],
[
3.2019159451448194,
-1.0583555711973287,
6.466119887827451
]... | [
[
0.1076821385071448,
-4.232316803640202,
0.6751980530648817
],
[
4.233686451466227,
0,
-0.6751980530648817
],
[
-0.1076821385071448,
4.232316803640202,
12.935618286935117
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | alex<agm003212346> | I4_1/amd | Li-Mg | 0.039173 | null | null | 0.000223 | 1,845.049362 | 21.978802 |
[
[
1.73962393,
1.76660118,
2.971320705
],
[
1.73962393,
1.76660118,
2.1469436790257884e-16
],
[
0,
0,
1.349439441662306
],
[
0,
0,
4.593201968337694
]
] | [
[
3.47924786,
0,
2.1304248775946392e-16
],
[
-2.1634624804569373e-16,
3.53320236,
2.1634624804569373e-16
],
[
0,
0,
5.94264141
]
] | [
39,
30,
78,
78
] | [
1,
1,
1
] | alex<agm003184255> | P4/mmm | Pt-Y-Zn | 0.069785 | null | null | 0.000009 | 7,173.708244 | 130.671646 |
[
[
-2.7867374093944326,
-1.844737583603431,
-4.4854682818964635
],
[
0,
0,
0
],
[
-3.9902057325751557,
-2.641397950297296,
-7.134222049530487
],
[
-1.583269086213709,
-1.048077216909566,
-1.8367145142624397
]
] | [
[
-1.5655757954989487,
-3.689475167206862,
-1.874543991896464
],
[
-4.007899023289917,
0,
-1.874543991896464
],
[
0,
0,
-5.22184858
]
] | [
39,
30,
78,
78
] | [
1,
1,
1
] | alex<agm002246989> | R-3m | Pt-Y-Zn | 0.04493 | null | null | 0 | 7,173.708244 | 126.136719 |
[
[
2.379668480613105,
-1.8807253695319848,
1.3205753025216878e-17
],
[
0,
0,
0
],
[
1.1898342403065525,
-0.9403626847659925,
2.475305495
],
[
2.6762294858702975,
0.9403626847659924,
0.6169591194313938
]
] | [
[
0.8932732350493596,
-3.7614507390639695,
1.8583463755686067
],
[
3.8660637261768502,
0,
-1.8583463755686067
],
[
-0.8932732350493596,
3.7614507390639695,
3.092264614431394
]
] | [
39,
30,
78,
78
] | [
1,
1,
1
] | alex<agm002325161> | I4/mmm | Pt-Y-Zn | 0.090491 | null | null | 0.000019 | 7,173.708244 | 130.391174 |
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