pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
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[
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81
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1,
1
] | alex<agm003567058> | P6_3/mcm | Ce-Tl-Y | 0.020317 | null | null | 0.010615 | 4,654.894453 | 49.494038 |
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1,
1
] | mp-1206600 | I4/mmm | As-K-Ru | 0 | 0 | null | null | 6,387.416843 | 54.582268 |
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1,
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] | mp-1206542 | P-62m | Au-Cd-Dy | 0 | 0 | null | null | 1,794.641078 | 69.210281 |
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] | alex<agm002331972> | Pnma | Au-Cd-Dy | 0.024846 | null | null | -0 | 1,794.641078 | 66.792854 |
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] | mp-867827 | Fm-3m | Au-Cd-Dy | 0 | 0 | null | 0.000018 | 1,560.62882 | 82.087852 |
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1.819... | [
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] | alex<agm003641286> | P4/mmm | Au-Cd-Dy | 0.013273 | null | null | 0.000157 | 2,015.878319 | 71.24955 |
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] | alex<agm003315666> | Cmce | Au-Cd-Dy | 0.094927 | null | null | -0.000009 | 2,239.259551 | 64.401085 |
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5.311... | [
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[
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[
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[
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[
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-3.70590841921... | [
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[
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[
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] | [
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58,
39,
39,
81,
81
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1,
1,
1
] | alex<agm003608125> | P3m1 | Ce-Tl-Y | 0.06346 | null | null | 0.001942 | 4,600.790415 | 49.043579 |
[
[
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[
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[
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[
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66,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002204241> | Cmcm | Au-Cd-Dy | 0.026987 | null | null | 0.000092 | 1,699.477316 | 62.973225 |
[
[
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[
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[
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[
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1.3346445881645261... | [
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] | [
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48,
48,
48,
48,
79,
79
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1,
1,
1
] | alex<agm003461537> | Cmmm | Au-Cd-Dy | 0.056031 | null | null | -0 | 1,473.267091 | 62.226665 |
[
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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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66,
48,
79
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1,
1,
1
] | alex<agm001125373> | P4/mmm | Au-Cd-Dy | 0.006949 | null | null | -0.000001 | 2,129.017379 | 61.055191 |
[
[
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[
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[
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[
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[
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] | [
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66,
48,
79
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1,
1,
1
] | alex<agm001200738> | P4/mmm | Au-Cd-Dy | 0.031508 | null | null | 0.000033 | 2,129.017379 | 61.983639 |
[
[
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[
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[
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[
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[
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3.4101156313... | [
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[
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[
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] | [
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66,
48,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003436770> | P4/mmm | Au-Cd-Dy | 0.07479 | null | null | 0.000154 | 1,696.504758 | 77.42942 |
[
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[
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[
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2.00127550349... | [
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[
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[
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] | [
66,
66,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003306886> | C2/m | Au-Cd-Dy | 0.064063 | null | null | -0.000202 | 1,741.994911 | 62.559189 |
[
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[
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[
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[
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[
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[
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5.639198475
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[
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[
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0,
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] | [
66,
66,
66,
48,
48,
79
] | [
1,
1,
1
] | alex<agm003436771> | P4/mmm | Au-Cd-Dy | 0.003407 | null | null | 0.000125 | 2,200.055337 | 57.911404 |
[
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[
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[
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[
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[
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[
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1.82001327,
1.8440241129390... | [
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[
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] | [
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66,
66,
48,
79,
79
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1,
1,
1
] | alex<agm002331853> | P4/mmm | Au-Cd-Dy | 0.013026 | null | null | 0 | 2,064.02328 | 64.217232 |
[
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[
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[
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[
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[
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[
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4.70477094,
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[
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] | [
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39,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003774437> | P4/mmm | Ce-Tl-Y | 0.02016 | null | null | 0.001954 | 5,934.401862 | 40.529125 |
[
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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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66,
66,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003328410> | Immm | Au-Cd-Dy | 0.087045 | null | null | 0.000153 | 1,837.306956 | 65.669518 |
[
[
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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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] | [
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48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003518767> | C2/m | Au-Cd-Dy | 0.022511 | null | null | -0.000333 | 1,208.194214 | 99.564186 |
[
[
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[
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[
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[
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] | [
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66,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003425528> | C2/m | Au-Cd-Dy | 0.065007 | null | null | -0.000114 | 1,495.061725 | 62.751656 |
[
[
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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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] | [
66,
66,
66,
66,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002204343> | P4/mbm | Au-Cd-Dy | 0.004909 | null | null | 0.001804 | 1,861.524448 | 71.468025 |
[
[
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[
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[
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[
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[
1.01763873,... | [
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[
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] | [
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48,
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48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003725542> | Pnma | Au-Cd-Dy | 0.088217 | null | null | 0.000202 | 1,635.022497 | 52.552319 |
[
[
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[
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[
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0,
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] | [
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66,
66,
66,
66,
66,
66,
66,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003528305> | C2/m | Au-Cd-Dy | 0.044559 | null | null | 0.000383 | 2,530.009283 | 53.091988 |
[
[
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[
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[
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[
-1.5150... | [
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[
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21,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | mp-1209388 | P4_2/mnm | Au-In-Sc | 0 | 0 | null | -0.000002 | 1,717.447731 | 83.003143 |
[
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[
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[
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] | [
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21,
21,
21,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002238478> | P4/mbm | Au-In-Sc | 0.002067 | null | null | -0.000084 | 1,717.447731 | 83.451378 |
[
[
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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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49,
79,
79
] | [
1,
1,
1
] | mp-30395 | Fm-3m | Au-In-Sc | 0 | 0 | 99.898232 | null | 1,491.530119 | 99.520279 |
[
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[
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[
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] | [
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49,
79,
79
] | [
1,
1,
1
] | alex<agm003170862> | P2/m | Au-In-Sc | 0.063989 | null | null | -0 | 1,491.530119 | 85.233658 |
[
[
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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,
39,
39,
39,
39,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003394192> | C2/m | Ce-Tl-Y | 0.061129 | null | null | -0.000013 | 4,890.162094 | 46.074043 |
[
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[
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[
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[
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1,
1
] | alex<agm003170863> | P4/mmm | Au-In-Sc | 0.064179 | null | null | 0 | 1,491.530119 | 86.679688 |
[
[
-1.4996708284241758e-16,
2.449148325,
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[
0,
0,
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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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[
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0,
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]
] | [
21,
21,
49,
79
] | [
1,
1,
1
] | alex<agm003170865> | P4/mmm | Au-In-Sc | 0.045292 | null | null | -0.000005 | 2,069.238837 | 82.265846 |
[
[
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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
]
] | [
21,
21,
49,
79
] | [
1,
1,
1
] | alex<agm002732807> | Fm-3m | Au-In-Sc | 0.039445 | null | null | -0.000007 | 2,069.238837 | 80.335754 |
[
[
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0,
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[
0,
0,
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[
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],
[
1.66806603,
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3.82282376
]
] | [
[
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0,
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[
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3.33613206,
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[
0,
0,
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]
] | [
21,
21,
49,
79
] | [
1,
1,
1
] | alex<agm003191377> | P4/mmm | Au-In-Sc | 0.015835 | null | null | 0.000003 | 2,069.238837 | 75.890938 |
[
[
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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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] | [
21,
21,
21,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002313776> | P-62m | Au-In-Sc | 0 | null | null | -0.000056 | 1,934.997445 | 73.06369 |
[
[
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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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3.35578893,
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[
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0,
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] | [
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21,
21,
21,
21,
49,
49,
49,
49,
79
] | [
1,
1,
1
] | alex<agm003645947> | P4/mmm | Au-In-Sc | 0.007506 | null | null | 0.002412 | 2,414.273349 | 65.989555 |
[
[
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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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3.44035312,
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[
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0,
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] | [
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21,
21,
21,
21,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003645945> | P4/mmm | Au-In-Sc | 0 | null | null | 0.000211 | 1,799.623395 | 91.159073 |
[
[
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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
]
] | [
21,
49,
79
] | [
1,
1,
1
] | alex<agm002184539> | F-43m | Au-In-Sc | 0.074348 | null | null | -0.000002 | 1,762.917881 | 70.550644 |
[
[
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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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... | [
[
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[
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[
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0,
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] | [
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21,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002184537> | P6_3/mmc | Au-In-Sc | 0.061161 | null | null | 0.003845 | 1,762.917881 | 94.060394 |
[
[
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[
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[
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[
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[
3.6... | [
[
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0,
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[
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[
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] | [
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21,
21,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002184538> | P-62m | Au-In-Sc | 0 | null | null | -0.000074 | 1,762.917881 | 88.582367 |
[
[
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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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-4.0989051296739625,
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]
] | [
21,
49,
79
] | [
1,
1,
1
] | alex<agm003160301> | P-6m2 | Au-In-Sc | 0.093836 | null | null | 0.005488 | 1,762.917881 | 89.659576 |
[
[
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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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[
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4.81801071,
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[
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0,
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] | [
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49,
49,
49,
49,
49,
79
] | [
1,
1,
1
] | alex<agm002314115> | P4/mmm | Au-In-Sc | 0.08228 | null | null | -0.000058 | 1,896.35356 | 51.066921 |
[
[
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[
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[
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[
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[
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[
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],
[
1.70071889,
1.70071889,
5.2... | [
[
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0,
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[
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3.40143778,
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[
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0,
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] | [
21,
21,
21,
21,
49,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003645946> | P4/mmm | Au-In-Sc | 0.057957 | null | null | 0.000378 | 1,581.645646 | 96.899879 |
[
[
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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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] | [
21,
21,
21,
49,
49,
79
] | [
1,
1,
1
] | alex<agm003438412> | P4/mmm | Au-In-Sc | 0.011423 | null | null | 0.000169 | 2,249.706476 | 73.438774 |
[
[
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[
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[
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[
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[
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[
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1.71536287,
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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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]
] | [
21,
21,
21,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003438413> | P4/mmm | Au-In-Sc | 0.000912 | null | null | 0.000141 | 1,911.805262 | 84.153038 |
[
[
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0,
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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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0,
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[
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[
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0,
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] | [
21,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003741971> | C2/m | Au-In-Sc | 0.018028 | null | null | -0.000108 | 1,287.201509 | 103.667503 |
[
[
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0,
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[
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[
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[
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[
1.75... | [
[
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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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49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003531650> | C2/m | Au-In-Sc | 0.046004 | null | null | -0.000165 | 1,209.142612 | 107.24131 |
[
[
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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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]
] | [
37,
82,
17,
17,
17
] | [
1,
1,
1
] | mp-1209191 | Pm-3m | Cl-Pb-Rb | 0.044491 | 2.1963 | null | -0.000013 | 2,619.636826 | 20.088985 |
[
[
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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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] | [
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37,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-998604 | Cmcm | Cl-Pb-Rb | 0.006138 | 3.263 | null | -0.000004 | 2,619.636826 | 16.602922 |
[
[
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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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58,
58,
58,
39,
39,
81,
81
] | [
1,
1,
1
] | alex<agm003634374> | P2_1/m | Ce-Tl-Y | 0.022144 | null | null | -0.001152 | 4,234.1348 | 58.075905 |
[
[
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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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]
] | [
37,
82,
17,
17,
17
] | [
1,
1,
1
] | mp-998605 | Cm | Cl-Pb-Rb | 0.04428 | 2.1948 | null | 0.000004 | 2,619.636826 | 18.005817 |
[
[
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[
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[
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[
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[
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[
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[
-2.540734870000000... | [
[
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[
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[
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0,
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] | [
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37,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003058171> | P6_3/mmc | Cl-Pb-Rb | 0.073495 | null | null | 0 | 2,619.636826 | 13.793808 |
[
[
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[
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[
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[
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-5.38459... | [
[
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[
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0,
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[
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0,
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] | [
37,
82,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142923> | R32 | Cl-Pb-Rb | 0.044418 | null | null | -0.000012 | 2,619.636826 | 20.812082 |
[
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[
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[
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[
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[
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[
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5.184054716186... | [
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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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[
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[
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[
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[
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[
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] | alex<agm003058159> | C2/m | Cl-Pb-Rb | 0.032904 | null | null | 0.000028 | 2,619.636826 | 10.293335 |
[
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[
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] | alex<agm003058158> | Cmcm | Cl-Pb-Rb | 0.029456 | null | null | 0.000062 | 2,619.636826 | 14.531402 |
[
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17
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[
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2.557466... | [
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[
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1.89... | [
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] | alex<agm003640336> | P4/mmm | Ce-Tl-Y | 0.001705 | null | null | 0.003664 | 5,272.234431 | 47.008461 |
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] | mp-23475 | Fm-3m | Cl-Pb-Rb | 0 | 1.2605 | 10.15087 | -0 | 2,907.066319 | 10.601575 |
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3.66... | [
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] | alex<agm002332402> | P-3m1 | Cl-Pb-Rb | 0.020716 | null | null | -0.00001 | 2,907.066319 | 10.168605 |
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1
] | alex<agm004484095> | Fm-3m | Cl-Pb-Rb | 0.09069 | null | null | 0.00248 | 3,297.925217 | 7.606044 |
[
[
0,
0,
0
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[
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[
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[
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2.1914985371058258,
4.7946500305831075
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[
-3.2269013985258753e-16,
5.26992991084869... | [
[
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0,
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[
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-3.176211762452344
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[
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] | [
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82,
82,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003512891> | Cmmm | Cl-Pb-Rb | 0.09928 | null | null | -0 | 2,180.345859 | 12.963686 |
[
[
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[
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[
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[
0.8280789255427934,
0.9177417191135802... | [
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[
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0,
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[
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] | [
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37,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm001077114> | I4/mmm | Cl-Pb-Rb | 0.039684 | null | null | 0 | 3,098.949971 | 10.936613 |
[
[
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[
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[
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[
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6.... | [
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[
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] | [
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37,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003448449> | C2/m | Cl-Pb-Rb | 0.019496 | null | null | 0.000055 | 3,098.949971 | 12.635288 |
[
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[
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[
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[
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81
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1,
1,
1
] | alex<agm003327761> | C2/m | Ce-Tl-Y | 0.061131 | null | null | 0.013196 | 4,782.054832 | 46.695553 |
[
[
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[
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[
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[
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-3.142525187742... | [
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[
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[
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37,
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82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003355874> | C2/m | Cl-Pb-Rb | 0 | null | null | 0.000056 | 2,388.056195 | 10.686119 |
[
[
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[
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[
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[
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13.76853325802095
... | [
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[
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[
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] | [
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37,
37,
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82,
82,
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17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003471141> | Cmcm | Cl-Pb-Rb | 0.058561 | null | null | 0.000071 | 2,996.883871 | 6.736632 |
[
[
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[
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[
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[
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-3.841653253929971,
3.1... | [
[
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0,
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[
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[
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] | [
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45,
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9,
9
] | [
1,
1,
1
] | mp-1206623 | P-3m1 | Cs-F-Rh | 0.008885 | 0 | null | null | 5,363.700963 | 20.451694 |
[
[
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[
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[
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[
0,
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[
-1.1485020795301966,
... | [
[
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[
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[
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0
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] | [
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55,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149506> | Fm-3m | Cs-F-Rh | 0.006261 | null | null | 0 | 5,501.072511 | 24.646418 |
[
[
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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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55,
55,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003571569> | C2/m | Cs-F-Rh | 0 | null | null | -0 | 5,501.072511 | 16.326658 |
[
[
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[
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[
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[
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[
-0.600890672014972,
-0.40987645696... | [
[
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[
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[
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] | [
55,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003770244> | R-3m | Cs-F-Rh | 0.007213 | null | null | 0.012887 | 5,121.942017 | 21.522669 |
[
[
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[
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[
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[
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[
0.17235998586623377,
-3.9982624... | [
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[
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0,
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[
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] | [
55,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210653> | R-3m | Cs-F-Rh | 0 | null | null | 0.012916 | 5,121.942017 | 22.840019 |
[
[
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[
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[
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[
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0,
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[
3.6110... | [
[
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[
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[
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] | [
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55,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149405> | P-1 | Cs-F-Rh | 0.017374 | null | null | 0.000087 | 5,563.315381 | 25.282824 |
[
[
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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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[
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] | [
55,
55,
45,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362239> | P4/mmm | Cs-F-Rh | 0.01263 | null | null | -0.000004 | 5,521.999035 | 26.27916 |
[
[
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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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38,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1208631 | Cmc2_1 | F-Ni-Sr | 0.02137 | 5.0013 | null | 0.023891 | 2,091.20942 | 68.626122 |
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