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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1.5... | [
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] | mp-1028139 | Amm2 | Ca-Ga-Mg | 0.057366 | 0 | null | 0 | 805.929953 | 37.169514 |
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71,
76
] | [
1,
1,
1
] | alex<agm002284997> | I4/mmm | Lu-Os | 0.009003 | null | null | 0.000002 | 5,213.024933 | 75.2276 |
[
[
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[
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],
[
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2.41892864395,
5.333342605016
],
[
5.371570916033,
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],
[
4.328105583967001,
... | [
[
6.466451,
0,
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[
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7.480837,
4.580691543496544e-16
],
[
0,
0,
9.443188
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] | [
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62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
76,
76,
76,
76
] | [
1,
1,
1
] | mp-1190029 | Pnma | Os-Sm | 0 | 0 | null | -0.00001 | 4,879.763297 | 63.56752 |
[
[
2.013419962621157e-8,
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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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[
0,
0,
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] | [
62,
62,
62,
62,
62,
62,
76,
76
] | [
1,
1,
1
] | alex<agm002357246> | Cmcm | Os-Sm | 0.069528 | null | null | 0.000108 | 4,879.763297 | 72.957809 |
[
[
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[
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[
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[
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[
-2.673... | [
[
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[
-2.6739938999999997,
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[
0,
0,
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] | [
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62,
62,
62,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | mp-570007 | P6_3/mmc | Os-Sm | 0 | 0 | null | 0.00004 | 7,400.440827 | 200.253983 |
[
[
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[
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[
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[
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-1... | [
[
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[
1.564289825194551,
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[
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0
]
] | [
62,
62,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002188806> | Fd-3m | Os-Sm | 0.044243 | null | null | 0.000008 | 7,400.440827 | 191.566162 |
[
[
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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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] | [
62,
62,
62,
62,
62,
62,
62,
62,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002319853> | Pnma | Os-Sm | 0.091987 | null | null | 0.000001 | 5,424.839597 | 92.726501 |
[
[
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[
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[
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[
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18.225754997066
],
... | [
[
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[
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0,
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[
0,
0,
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] | [
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65,
65,
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33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
79
] | [
1,
1,
1
] | mp-1202146 | Cmce | As-Au-Tb | 0.035785 | 0 | null | 0.000104 | 2,548.780786 | 86.447479 |
[
[
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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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2.0122386,
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],
[
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... | [
[
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0,
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[
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4.0244772,
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],
[
0,
0,
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] | [
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65,
33,
33,
33,
33,
79,
79
] | [
1,
1,
1
] | alex<agm002198452> | P4/nmm | As-Au-Tb | 0.033752 | null | null | 0 | 2,548.780786 | 84.320953 |
[
[
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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,
65,
33,
33,
33,
33,
79,
79
] | [
1,
1,
1
] | alex<agm002136119> | I4/mmm | As-Au-Tb | 0.049721 | null | null | 0 | 2,548.780786 | 79.462769 |
[
[
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0
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[
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[
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[
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],
[
-1.6168639568025212,
2.7737794481565343,
-5.2... | [
[
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[
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[
0,
0,
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] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | mp-1028124 | P-6m2 | Ca-Ga-Mg | 0.072025 | 0 | null | -0 | 805.929953 | 38.144119 |
[
[
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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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],
[
-2.209120265,... | [
[
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[
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],
[
0,
0,
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]
] | [
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65,
65,
65,
33,
33,
33,
33,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002199032> | P6_3/mmc | As-Au-Tb | 0.089132 | null | null | 0.000279 | 2,296.403224 | 85.776009 |
[
[
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0,
7.310512903040584
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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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1.986231995,
4.93... | [
[
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0,
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[
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3.97246399,
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],
[
0,
0,
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]
] | [
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65,
33,
33,
33,
33,
79
] | [
1,
1,
1
] | alex<agm003450974> | P-4m2 | As-Au-Tb | 0.071944 | null | null | 0.000244 | 2,923.313215 | 75.866379 |
[
[
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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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7.611539,
4.660723436467622e-16
],
[
0,
0,
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]
] | [
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39,
39,
39,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-1205518 | P4/mbm | Mg-Pd-Y | 0.010137 | 0 | null | 0.000191 | 5,246.771338 | 71.551521 |
[
[
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[
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[
2.046116,
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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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]
] | [
39,
39,
39,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | mp-12696 | P-62m | Mg-Pd-Y | 0 | 0 | 70.180938 | 0.000396 | 4,984.125454 | 67.377487 |
[
[
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[
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],
[
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[
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],
[
3... | [
[
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0,
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[
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7.22146026,
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],
[
0,
0,
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]
] | [
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39,
39,
39,
12,
12,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002344832> | Pnma | Mg-Pd-Y | 0.037175 | null | null | 0.000152 | 4,984.125454 | 65.679565 |
[
[
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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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]
] | [
39,
39,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003307759> | C2/m | Mg-Pd-Y | 0.084919 | null | null | 0.000001 | 5,572.287691 | 71.218674 |
[
[
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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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0,
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[
-2.214074879315587e-16,
3.61585868,
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],
[
0,
0,
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]
] | [
39,
39,
12,
46
] | [
1,
1,
1
] | alex<agm001123639> | P4/mmm | Mg-Pd-Y | 0.066056 | null | null | -0.000001 | 4,297.131978 | 58.199581 |
[
[
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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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[
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],
[
0,
0,
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]
] | [
39,
12,
46,
46
] | [
1,
1,
1
] | alex<agm001214960> | P4/mmm | Mg-Pd-Y | 0.092015 | null | null | 0.000065 | 5,968.47918 | 88.407349 |
[
[
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[
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[
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[
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],
[
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1.94557595142... | [
[
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0,
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],
[
-1.9917748155022976,
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],
[
0,
0,
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]
] | [
39,
39,
12,
12,
12,
46,
46
] | [
1,
1,
1
] | alex<agm003312345> | C2/m | Mg-Pd-Y | 0.083763 | null | null | -0.000145 | 4,749.020842 | 58.690372 |
[
[
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[
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[
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],
[
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0.9587269644217848,
-2.865562624849... | [
[
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0,
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[
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],
[
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]
] | [
39,
39,
39,
12,
12,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003377694> | Immm | Mg-Pd-Y | 0.082249 | null | null | -0.000001 | 5,252.562624 | 74.632957 |
[
[
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[
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[
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[
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[
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[
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],
[
1.665504645,
1.665504645,
... | [
[
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0,
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],
[
-2.0396549324642986e-16,
3.33100929,
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],
[
0,
0,
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]
] | [
39,
12,
12,
12,
12,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003640366> | P4/mmm | Mg-Pd-Y | 0.049849 | null | null | 0.000091 | 6,316.349112 | 84.96431 |
[
[
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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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],
[
0,
0,
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]
] | [
39,
39,
39,
12,
46,
46
] | [
1,
1,
1
] | alex<agm002221407> | P4/mmm | Mg-Pd-Y | 0.068504 | null | null | -0 | 4,779.752196 | 65.241646 |
[
[
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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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19,
19,
62,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205731 | Fm-3m | F-K-Sm | 0.094624 | 5.7545 | null | -0.000004 | 3,882.203801 | 31.921558 |
[
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[
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[
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... | [
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[
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] | [
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9,
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9,
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1,
1,
1
] | alex<agm002210205> | C2/m | F-K-Sm | 0.027281 | null | null | -0 | 3,882.203801 | 31.038614 |
[
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[
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1,
1,
1
] | alex<agm002210207> | C2 | F-K-Sm | 0.027379 | null | null | 0 | 3,882.203801 | 32.850697 |
[
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9,
9,
9,
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1,
1,
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] | alex<agm003579815> | P2_1/c | F-K-Sm | 0.018351 | null | null | 0 | 3,882.203801 | 33.257061 |
[
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[
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1.97290... | [
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9,
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9,
9,
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] | [
1,
1,
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] | alex<agm002209757> | I4_1/amd | F-K-Sm | 0.031473 | null | null | 0 | 3,245.83903 | 53.797104 |
[
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[
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1,
1,
1
] | alex<agm003744426> | Cmc2_1 | F-K-Sm | 0.068443 | null | null | -0 | 3,245.83903 | 45.054905 |
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[
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] | [
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31
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1,
1,
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] | alex<agm002220232> | P6_3/mmc | Ca-Ga-Mg | 0.053184 | null | null | 0 | 1,526.726619 | 39.354523 |
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[
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1,
1,
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] | alex<agm002210877> | Cm | F-K-Sm | 0.049619 | null | null | -0.004446 | 3,769.240423 | 34.871822 |
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[
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9,
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1,
1,
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] | alex<agm003588441> | I4/mmm | F-K-Sm | 0.075946 | null | null | 0.008858 | 3,666.505397 | 45.398357 |
[
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[
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0.4509455375... | [
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9,
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] | [
1,
1,
1
] | alex<agm002390161> | C2/m | F-K-Sm | 0.055804 | null | null | 0.006122 | 3,503.510705 | 46.702972 |
[
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[
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] | [
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9,
9,
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] | [
1,
1,
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] | alex<agm002269857> | C2/m | F-K-Sm | 0.089407 | null | null | 0.006108 | 3,503.510705 | 40.702965 |
[
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] | [
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53
] | [
1,
1,
1
] | mp-1205548 | Cmcm | I-K-Sr | 0.003927 | 3.9993 | null | 0.000009 | 4,674.110981 | 8.080749 |
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[
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[
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[
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] | [
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1,
1,
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] | alex<agm003708666> | P-6c2 | I-K-Sr | 0.033319 | null | null | 0 | 4,674.110981 | 9.757811 |
[
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[
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... | [
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[
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] | [
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19,
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53
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1,
1,
1
] | alex<agm001084578> | I4/mmm | I-K-Sr | 0.086905 | null | null | 0 | 4,844.482189 | 10.676292 |
[
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[
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1.6076680547400... | [
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] | [
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19,
38,
53,
53,
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53
] | [
1,
1,
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] | alex<agm003450629> | C2/m | I-K-Sr | 0.025117 | null | null | 0 | 4,844.482189 | 7.840917 |
[
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[
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[
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... | [
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] | [
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12,
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14,
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14
] | [
1,
1,
1
] | alex<agm002221688> | Pnma | Mg-Nd-Si | 0.075924 | null | null | -0 | 2,478.675702 | 57.269814 |
[
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[
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... | [
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] | [
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51,
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51,
51,
51,
51
] | [
1,
1,
1
] | mp-1189310 | I-43d | Cu-Ho-Sb | 0 | 0.4436 | null | -0.000016 | 2,964.466519 | 76.452614 |
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[
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] | [
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67,
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67,
67,
67,
29,
29,
51,
51
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1,
1,
1
] | alex<agm003714351> | C2/m | Cu-Ho-Sb | 0.083493 | null | null | 0.001283 | 3,004.211305 | 56.694027 |
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[
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0.0881757125... | [
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[
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67,
67,
67,
29,
29,
29,
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51
] | [
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1,
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] | alex<agm003477719> | I4/mcm | Cu-Ho-Sb | 0.004027 | null | null | 0.000007 | 2,944.603036 | 57.385426 |
[
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[
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[
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] | [
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] | alex<agm001265310> | P3m1 | Cu-Ho-Sb | 0.089721 | null | null | -0.000008 | 2,913.995305 | 76.164085 |
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[
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3.335323... | [
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] | [
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] | [
1,
1,
1
] | mp-1205739 | P-31m | F-Li-Sn | 0 | 5.0089 | null | null | 1,700.145656 | 53.231724 |
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[
2.41679848... | [
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[
-3.335221646196909e-16,
5.4468303,
3.335221646196909e-16
],
[
0,
0,
8.66945902
]
] | [
3,
3,
3,
3,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485405> | Pnnm | F-Li-Sn | 0.027564 | null | null | 0 | 1,700.145656 | 30.220158 |
[
[
3.4548489599999996,
7.458040946674377,
6.960629492333612
],
[
1.1516163199999998,
3.916909863325623,
2.700708162333611
],
[
1.15161632,
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1.5592131676663894
],
[
3.4548489599999996,
3.666390676674377,
5.81913449766639
],
[
3.45... | [
[
4.60646528,
0,
2.8206464802677084e-16
],
[
-4.643432366641697e-16,
7.58330054,
4.643432366641697e-16
],
[
0,
0,
8.51984266
]
] | [
20,
20,
20,
20,
12,
12,
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002286771> | Pnma | Ca-Ga-Mg | 0.006153 | null | null | -0.000001 | 1,526.726619 | 39.830276 |
[
[
0.16580692840101294,
4.183480496475808,
0.8196982542663305
],
[
3.41426916988963,
1.9230684114758085,
7.667610750158288
],
[
2.323765173677868,
2.0779569108630787,
2.2764964290576417
],
[
1.2563109246127746,
4.338368995863079,
6.210812575366977
],
[
... | [
[
3.5800760982906428,
0,
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[
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4.52082417,
2.768206424649245e-16
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[
0,
0,
9.21147974
]
] | [
3,
3,
50,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003705211> | Cmc2_1 | F-Li-Sn | 0.034782 | null | null | 0.000138 | 1,667.601069 | 40.981148 |
[
[
-2.286416120830013,
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],
[
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0,
0
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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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[
0,
0,
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]
] | [
3,
50,
9,
9
] | [
1,
1,
1
] | alex<agm002767867> | R-3m | F-Li-Sn | 0.098305 | null | null | 0.000002 | 1,687.058419 | 56.007011 |
[
[
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[
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0
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[
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[
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[
-3.6349576668108194,
-0.525877274... | [
[
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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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50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003764010> | R-3 | F-Li-Sn | 0.026735 | null | null | 0.009034 | 1,627.739604 | 14.284912 |
[
[
2.152111360061662,
4.398401441450802,
8.093578717500002
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[
2.7999965346551595e-11,
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2.6978595725
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[
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],
[
2.1521113815853345,
4.580933934060374,
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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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3,
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50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003473025> | Cmcm | F-Li-Sn | 0.08784 | null | null | 0 | 1,625.187336 | 35.553303 |
[
[
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4.648157554169833
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[
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[
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],
[
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1.2386647183330206,
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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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65,
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14,
14,
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14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | mp-1190079 | P2_1/c | Mo-Si-Tb | 0 | 0 | null | null | 3,653.313054 | 158.543823 |
[
[
0.936943685,
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[
2.8108310549999995,
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[
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[
2.810831055,
3.3345831364442144,
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],
[
0.936943... | [
[
3.74777474,
0,
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[
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7.28786474,
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[
0,
0,
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] | [
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65,
65,
65,
14,
14,
14,
14,
42,
42,
42,
42
] | [
1,
1,
1
] | alex<agm002187744> | Pnma | Mo-Si-Tb | 0.015248 | null | null | 0.000001 | 3,637.508369 | 121.110321 |
[
[
0.8497369999999997,
3.3383297307750004,
3.912035950719
],
[
0.849737,
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1.484962549281
],
[
2.5492109999999997,
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6.881961049280999
],
[
2.5492109999999992,
5.218637769225,
9.309034450719
],
[
0.8497369999999996,
... | [
[
3.398948,
0,
2.0812553943341488e-16
],
[
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5.704645,
3.4930876197609763e-16
],
[
0,
0,
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] | [
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66,
66,
66,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-1189253 | Pnma | C-Dy-Mo | 0.056603 | 0 | null | 0.000011 | 3,626.133341 | 183.324234 |
[
[
1.333936,
0.060606145831,
2.147559228864
],
[
1.3339359999999998,
3.0196016458309995,
1.0354812711360002
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[
4.0018080000000005,
5.857384854169,
4.218521771136001
],
[
4.0018080000000005,
2.898389354169,
5.330599728864001
],
[
0.4501713855359999... | [
[
5.335744,
0,
3.2672009053348473e-16
],
[
-3.6237243677664217e-16,
5.917991,
3.6237243677664217e-16
],
[
0,
0,
6.366081
]
] | [
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66,
66,
66,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | mp-1189977 | Pnma | B-Dy-Ru | 0 | 0 | null | -0.000154 | 4,753.127717 | 182.942688 |
[
[
0,
0,
0
],
[
3.036716,
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2.75454988
],
[
3.036716,
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2.7545498800000003
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[
1.518358,
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1.3772749399999997
],
[
1.5183579999999999,
-1.7924437799894642e-16,
2.75454988
],
[
1.... | [
[
3.036716,
0,
1.859452264659777e-16
],
[
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4.771020344142754,
2.754549880000001
],
[
2.9214073965606637e-16,
-4.771020344142754,
2.754549879999999
]
] | [
66,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | mp-3092 | P6/mmm | B-Dy-Ru | 0 | 0 | null | 0.000085 | 6,099.894938 | 214.366882 |
[
[
8.516027885402933e-17,
-1.3907728973500146,
2.4088893199999997
],
[
1.8341905049999998,
1.3907728973500149,
2.4088893200000006
],
[
1.834190505,
0,
4.81777864
]
] | [
[
3.66838101,
0,
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],
[
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4.172318692050045,
2.408889320000001
],
[
2.5548083656208793e-16,
-4.172318692050045,
2.4088893199999992
]
] | [
20,
12,
31
] | [
1,
1,
1
] | alex<agm001267817> | P-6m2 | Ca-Ga-Mg | 0.071026 | null | null | -0 | 1,526.726619 | 41.874916 |
[
[
4.440108410181464,
2.1566981552736224,
3.11141453609537
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[
3.429993666103615,
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[
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4.155427989869723
],
[
2.083418886320718,
0.508013030163158,
6.77848703669182
],
[
... | [
[
3.846389471840706,
0,
1.1788858693208806
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[
1.8553563501927854,
5.151893081115673,
0.8107814571619748
],
[
0,
0,
6.86431328
]
] | [
66,
66,
5,
5,
5,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002255012> | C2 | B-Dy-Ru | 0.065044 | null | null | -0 | 5,190.490499 | 168.682983 |
[
[
3.1810484925000004,
0.5530460607905553,
1.1471569765064207
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[
1.0603494974999998,
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[
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8.50219857349358
],
[
3.1810484925000004,
3.5189980557905556,
3.6775207984935796
],
[... | [
[
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0,
2.597107236181759e-16
],
[
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5.93190399,
3.632243617101457e-16
],
[
0,
0,
9.64935555
]
] | [
66,
66,
66,
66,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003619983> | Pnma | B-Dy-Ru | 0.005931 | null | null | -0.000152 | 5,706.449044 | 166.504135 |
[
[
0,
0,
0
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[
2.098342625,
2.098342625,
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[
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2.098342625,
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[
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0,
2.098342625
],
[
2.098342625,
2.098342625,
2.5697285792207045e-16
]
] | [
[
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],
[
-2.5697285792207045e-16,
4.19668525,
2.5697285792207045e-16
],
[
0,
0,
4.19668525
]
] | [
66,
5,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002255448> | Pm-3m | B-Dy-Ru | 0.08325 | null | null | 0.000126 | 6,192.910701 | 217.617325 |
[
[
0,
0,
0
],
[
2.68541967,
2.68541967,
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[
2.6854196699999995,
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],
[
2.68541967,
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],
[
4.446938909681863,
2.68541967,
1.1075032975934933
],
[
... | [
[
5.37083934,
0,
3.2886906032328415e-16
],
[
-3.2886906032328415e-16,
5.37083934,
3.2886906032328415e-16
],
[
0,
0,
7.35580342
]
] | [
66,
66,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003592099> | P4_2/nmc | B-Dy-Ru | 0.043698 | null | null | -0.000114 | 6,269.389401 | 227.657349 |
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