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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] | alex<agm003572375> | P2_1/m | Ho-La-S | 0.088006 | null | null | -0.000002 | 2,578.036398 | 58.116604 |
[
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[
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67,
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1,
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[
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45,
45
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1,
1,
1
] | mp-1187363 | Fm-3m | Gd-Rh-Tb | 0.02797 | 0 | null | -0.084208 | 5,031.992858 | 128.175354 |
[
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8
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1,
1
] | mp-1188494 | P2_1/c | Eu-Ir-Mg-O | 0 | 0 | null | null | 4,463.48977 | 150.781738 |
[
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[
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1,
1
] | mp-1188395 | P2_1/m | H-K-Li-O | 0 | 4.2639 | null | -0.000002 | 3,602.858628 | 30.400557 |
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[
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1,
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] | mp-1189056 | Pmn2_1 | Cu-Ge-Mg-S | 0.000261 | 0.7922 | null | 0.000026 | 1,331.451872 | 65.817101 |
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1.9741812483737642... | [
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] | [
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12
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1,
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] | alex<agm003203869> | Cmmm | Li-Mg | 0.037422 | null | null | 0.000054 | 1,845.049362 | 62.728664 |
[
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1,
1
] | mp-2227086 | Cm | Cu-Ge-Mg-S | 0 | 0.673 | null | 0 | 1,331.451872 | 65.034843 |
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[
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1,
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] | mp-2222834 | I-42m | Cu-Ge-Mg-S | 0.024626 | 0.6525 | null | -0.000005 | 1,331.451872 | 65.205208 |
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[
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-1.2110925885... | [
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1,
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] | alex<agm004945081> | R-3 | C-La-Li-O | 0.052737 | null | null | 0.00002 | 1,955.012823 | 53.817024 |
[
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[
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[
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] | [
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45,
45,
45
] | [
1,
1,
1
] | mp-1186916 | P6_3/mmc | Rh | 0.039917 | 0 | null | 0.000222 | 8,000 | 250.956863 |
[
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[
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] | [
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45
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1,
1,
1
] | mp-2646993 | P6_3/mmc | Rh | 0.059015 | 0 | null | -0 | 8,000 | 250.419022 |
[
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] | [
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] | [
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1,
1
] | mp-74 | Fm-3m | Rh | 0 | 0 | 253.456719 | -0.000456 | 8,000 | 252.758163 |
[
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[
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[
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[
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48,
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] | [
1,
1,
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] | mp-1187152 | Fm-3m | Cd-Sr | 0.051308 | 0 | null | 0.000005 | 1,650.601267 | 39.44733 |
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[
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[
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] | [
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48,
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1,
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] | alex<agm001830319> | Pm-3m | Cd-Sr | 0.085994 | null | null | 0.000001 | 1,650.601267 | 34.443722 |
[
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[
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] | [
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1,
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] | alex<agm003161408> | P-3m1 | Li-Mg | 0.031701 | null | null | -0.000062 | 1,845.049362 | 22.465712 |
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... | [
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[
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] | [
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38,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm002243823> | P6_3/mmc | Cd-Sr | 0.023099 | null | null | -0 | 1,650.601267 | 34.768837 |
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] | [
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] | alex<agm003163499> | Pmmm | Cd-Sr | 0.086123 | null | null | -0.000034 | 1,650.601267 | 35.886581 |
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[
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48,
48,
48,
48
] | [
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1,
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] | alex<agm003218199> | P6_3/mmc | Cd-Sr | 0.072241 | null | null | 0.000174 | 1,650.601267 | 33.326885 |
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3.3... | [
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38,
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48,
48,
48,
48,
48
] | [
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1,
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] | alex<agm002189423> | Pmmn | Cd-Sr | 0.019496 | null | null | -0.000049 | 1,650.601267 | 34.649002 |
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] | alex<agm003296881> | Pmma | Cd-Sr | 0.030075 | null | null | -0.000023 | 1,650.601267 | 33.408943 |
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] | [
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] | [
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1,
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] | alex<agm004454451> | I4/mmm | Cd-Sr | 0.094468 | null | null | -0 | 2,044.654579 | 26.592419 |
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[
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1,
1
] | alex<agm003187373> | Imma | Cd-Sr | 0.080902 | null | null | -0.000013 | 2,044.654579 | 21.04595 |
[
[
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[
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[
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],
[
0.9654264762193902,
-3.482071185043335,
-3.5408885629611... | [
[
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0,
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[
0.6042455797550799,
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1.903011867956556
],
[
-3.796684179796443,
0,
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]
] | [
38,
38,
48,
48
] | [
1,
1,
1
] | alex<agm003187365> | C2/m | Cd-Sr | 0.074456 | null | null | 0.000002 | 2,044.654579 | 28.115082 |
[
[
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1.4233587052820509
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[
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-4.0159927570199,
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[
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[
0,
0,
0
],
[
-0.13638122589001356,
1.419174807272925,
... | [
[
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3.600656625074828
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[
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0,
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[
-1.6453185348430892,
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] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-542484 | I4/mcm | Cd-Sr | 0.00311 | 0 | null | 0.000672 | 2,260.580809 | 26.326529 |
[
[
-2.148635188687453,
1.2415165129925156,
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[
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[
0,
0,
0
]
] | [
[
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0,
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[
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[
0.46340196272542833,
-3.759076620142794,
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]
] | [
3,
3,
12
] | [
1,
1,
1
] | alex<agm003203865> | Immm | Li-Mg | 0.034518 | null | null | 0 | 1,845.049362 | 22.486115 |
[
[
0,
0,
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[
2.041956965,
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11.360613692417582
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[
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[
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[
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0
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[
2.041956965,
2.041956965,
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],
... | [
[
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0,
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[
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4.08391393,
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[
0,
0,
18.71361318
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] | [
38,
38,
38,
38,
38,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003290676> | P4/mmm | Cd-Sr | 0 | null | null | 0.000403 | 2,260.580809 | 20.529383 |
[
[
0,
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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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1.609316526309871
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[
-2.19153... | [
[
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0,
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[
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7.158095289005527,
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[
0,
0,
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]
] | [
38,
38,
38,
38,
38,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003261292> | Cmmm | Cd-Sr | 0.072396 | null | null | 0.00029 | 2,260.580809 | 24.194204 |
[
[
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3.9116801708814983
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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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] | [
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38,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-677 | Imma | Cd-Sr | 0 | 0 | null | -0 | 1,776.741283 | 33.466049 |
[
[
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0
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[
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[
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1.177144405328112,
3.2754670852769627
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] | [
[
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[
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[
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] | [
38,
48,
48
] | [
1,
1,
1
] | alex<agm001851431> | I4/mmm | Cd-Sr | 0.094347 | null | null | 0 | 1,776.741283 | 33.843552 |
[
[
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0
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[
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],
[
2.104284525,
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2.531554505
]
] | [
[
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0,
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[
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[
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-4.38478102478988,
2.531554504999999
]
] | [
38,
48,
48
] | [
1,
1,
1
] | alex<agm003295488> | P6/mmm | Cd-Sr | 0.015763 | null | null | 0.000034 | 1,776.741283 | 40.861366 |
[
[
0,
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0
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[
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[
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[
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2.1816341279234166
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[
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1.9085102704230776,
6... | [
[
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[
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0,
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[
-0.30723048823311355,
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]
] | [
38,
38,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003201509> | I4_1/amd | Cd-Sr | 0.066048 | null | null | 0.000109 | 1,776.741283 | 35.262741 |
[
[
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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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]
] | [
38,
38,
38,
38,
48,
48,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm002189414> | P6_3/mmc | Cd-Sr | 0.046842 | null | null | 0 | 1,776.741283 | 44.833019 |
[
[
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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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]
] | [
38,
38,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm005422556> | Cmcm | Cd-Sr | 0.092444 | null | null | -0.000053 | 1,776.741283 | 30.905499 |
[
[
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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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0,
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]
] | [
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38,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003286406> | R-3m | Cd-Sr | 0.003525 | null | null | 0 | 1,442.7975 | 39.661133 |
[
[
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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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]
] | [
38,
38,
38,
38,
48,
48
] | [
1,
1,
1
] | alex<agm003200246> | Cmc2_1 | Cd-Sr | 0.041627 | null | null | -0.000024 | 2,335.657794 | 19.88229 |
[
[
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[
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[
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],
[
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4.3664475327179... | [
[
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0,
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[
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5.535981508184468,
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],
[
0,
0,
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]
] | [
3,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | mp-1094609 | Cm | Li-Mg | 0.030882 | 0 | null | -0.000405 | 699.910482 | 35.216949 |
[
[
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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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]
] | [
38,
38,
38,
38,
48,
48
] | [
1,
1,
1
] | alex<agm003200241> | C2/m | Cd-Sr | 0.021483 | null | null | -0 | 2,335.657794 | 16.976398 |
[
[
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[
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[
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],
[
-3.8365277742099595,
-0.9531932729792659,
2.7268800806909037... | [
[
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],
[
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0,
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],
[
-3.7318167430980878,
5.5174358917946655,
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]
] | [
38,
38,
38,
38,
48,
48
] | [
1,
1,
1
] | alex<agm003201635> | I4/mcm | Cd-Sr | 0.012281 | null | null | 0.000002 | 2,335.657794 | 15.722191 |
[
[
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],
[
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],
[
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0,
0
]
] | [
[
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],
[
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0,
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],
[
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3.9789125035619017,
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]
] | [
38,
38,
48
] | [
1,
1,
1
] | alex<agm002189301> | I4/mmm | Cd-Sr | 0.003008 | null | null | -0.000011 | 2,335.657794 | 17.545809 |
[
[
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[
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[
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],
[
-2.7923387710879757,
0.24540265033738654,
-5.542670129529... | [
[
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0,
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],
[
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],
[
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]
] | [
38,
38,
38,
38,
48,
48
] | [
1,
1,
1
] | alex<agm003200242> | I4_1/amd | Cd-Sr | 0.051692 | null | null | 0.000193 | 2,335.657794 | 19.65373 |
[
[
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],
[
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[
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],
[
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-2.671310695888193,
2.00719486508478... | [
[
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0,
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],
[
-3.7265412215770057,
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],
[
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0,
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]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
48,
48
] | [
1,
1,
1
] | alex<agm003297887> | C2/m | Cd-Sr | 0.086662 | null | null | -0.000001 | 2,587.162637 | 14.302975 |
[
[
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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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],
[
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],
[
0,
0,
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]
] | [
38,
38,
38,
38,
38,
48
] | [
1,
1,
1
] | alex<agm001192870> | Cmmm | Cd-Sr | 0.088522 | null | null | 0 | 2,652.870333 | 11.786353 |
[
[
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0,
5.96154159
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[
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[
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[
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[
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],
[
-1.58066... | [
[
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0,
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],
[
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2.980770795000001
],
[
3.1613316974913557e-16,
-5.162846462657475,
2.9807707949999993
]
] | [
38,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm002243824> | P6/mmm | Cd-Sr | 0.020673 | null | null | -0 | 1,529.274637 | 39.052711 |
[
[
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0
],
[
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[
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[
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[
2.56881040985546,
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],
[
-2.... | [
[
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0,
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],
[
-2.568810410380732,
4.499916803783519,
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],
[
0,
0,
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]
] | [
38,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003196700> | C2/m | Cd-Sr | 0.035721 | null | null | 0 | 1,529.274637 | 36.026123 |
[
[
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[
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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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48,
48,
48,
48,
48
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1,
1,
1
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[
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[
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] | [
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38,
38,
48
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1,
1,
1
] | alex<agm003190543> | P4/mmm | Cd-Sr | 0.002632 | null | null | 0.000002 | 2,490.771469 | 15.721137 |
[
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[
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] | [
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38,
38,
48
] | [
1,
1,
1
] | alex<agm003163496> | P-6m2 | Cd-Sr | 0.090037 | null | null | 0.000184 | 2,490.771469 | 14.827581 |
[
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48,
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48,
48,
48,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003288929> | R-3m | Cd-Sr | 0.041437 | null | null | 0 | 1,609.638017 | 35.694092 |
[
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[
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48,
48,
48,
48,
48,
48,
48,
48
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1,
1
] | alex<agm003221853> | P6_3/mcm | Cd-Sr | 0.065602 | null | null | 0.002703 | 2,138.946813 | 27.42441 |
[
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-... | [
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38,
38,
38,
38,
38,
38,
38,
48
] | [
1,
1,
1
] | alex<agm003266930> | I4/mmm | Cd-Sr | 0.064569 | null | null | -0.000004 | 2,765.053463 | 11.446568 |
[
[
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[
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38,
38,
38,
38,
38,
38,
38,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003288304> | C2/c | Cd-Sr | 0.017709 | null | null | 0.001467 | 2,423.465506 | 16.083405 |
[
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[
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1.696650083534145,... | [
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[
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48,
48,
48,
48
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1,
1,
1
] | alex<agm003298441> | I4/mmm | Cd-Sr | 0 | null | null | -0.000073 | 1,577.245451 | 34.235394 |
[
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[
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-6.130... | [
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[
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62,
62,
62,
62,
62,
62,
62,
62,
62,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-1188575 | P6_3/mcm | Bi-Sm | 0 | 0 | null | 0.00247 | 4,418.688003 | 51.426537 |
[
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[
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0.9150007194214357,
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] | [
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12,
12,
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12,
12
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1,
1,
1
] | mp-1094588 | P-6m2 | Li-Mg | 0.046476 | 0 | null | 0.000006 | 699.910482 | 45.743053 |
[
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[
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62,
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83,
83
] | [
1,
1,
1
] | mp-1206229 | I4/mmm | Bi-Sm | 0.025388 | 0 | null | 0.001069 | 4,289.018412 | 60.472847 |
[
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] | [
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83
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1,
1,
1
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[
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[
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83,
83,
83,
83,
83
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1,
1,
1
] | mp-23283 | I-43d | Bi-Sm | 0.020598 | 0 | null | 0.003022 | 4,580.102007 | 66.589668 |
[
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83,
83,
83
] | [
1,
1,
1
] | mp-972658 | I4/mmm | Bi-Sm | 0.051194 | 0 | null | 0.000016 | 5,439.028269 | 38.016563 |
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[
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62,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-978744 | P6_3/mmc | Bi-Sm | 0.056252 | 0 | null | -0 | 5,439.028269 | 52.752819 |
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62,
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83,
83,
83,
83,
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83,
83,
83
] | [
1,
1,
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] | alex<agm003295697> | Pnma | Bi-Sm | 0.048868 | null | null | 0.000034 | 5,232.750235 | 52.778793 |
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[
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] | [
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62,
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83,
83,
83
] | [
1,
1,
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] | alex<agm002319870> | Cmcm | Bi-Sm | 0.040186 | null | null | -0 | 5,232.750235 | 52.351387 |
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[
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83,
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83,
83,
83
] | [
1,
1,
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] | alex<agm001194404> | Cmmm | Bi-Sm | 0.074768 | null | null | 0.000025 | 5,635.189607 | 47.783852 |
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1.82243478083... | [
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] | [
1,
1,
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] | mp-1094599 | Amm2 | Li-Mg | 0.001717 | 0 | null | -0.000103 | 699.910482 | 35.867714 |
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[
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[
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] | [
1,
1,
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] | mp-1187712 | P6_3/mmc | Tm-Zr | 0.017346 | 0 | null | 0.000003 | 2,790.840307 | 96.987984 |
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[
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[
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] | [
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] | alex<agm001281181> | I4/mmm | Tm-Zr | 0.085043 | null | null | 0.000003 | 2,790.840307 | 101.144035 |
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[
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] | [
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40,
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] | alex<agm001190939> | Pm-3m | Tm-Zr | 0.084274 | null | null | 0.000312 | 2,790.840307 | 98.391983 |
[
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] | [
69,
40,
40,
40
] | [
1,
1,
1
] | alex<agm001829463> | Pmm2 | Tm-Zr | 0.02618 | null | null | 0.000035 | 2,790.840307 | 94.070412 |
[
[
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[
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[
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[
-0.8479289502439166,
0.428669647829317,
-3.072298795... | [
[
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0,
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[
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-2.655200399979859
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[
0.732813257059943,
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] | [
69,
40,
40,
40
] | [
1,
1,
1
] | alex<agm001283598> | Imm2 | Tm-Zr | 0.032645 | null | null | 0.000055 | 2,790.840307 | 92.808342 |
[
[
0,
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[
-1.69269846,
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] | [
[
-1.6926984600000003,
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[
-1.6926984599999995,
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[
0,
0,
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] | [
69,
40
] | [
1,
1,
1
] | mp-979011 | P-6m2 | Tm-Zr | 0.060796 | 0 | null | 0.000233 | 2,924.675915 | 76.76899 |
[
[
-4.323755883500776,
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[
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[
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[
-3.4756246300082223,
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-10.396748798649... | [
[
-1.6078284472359214,
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[
-3.311200530655556,
0,
-0.5114484928038369
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[
0,
0,
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]
] | [
69,
69,
40,
40
] | [
1,
1,
1
] | alex<agm003293837> | R-3m | Tm-Zr | 0.071208 | null | null | -0.000002 | 2,924.675915 | 36.1716 |
[
[
-1.6562429565217102e-16,
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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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[
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5.40970003,
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],
[
0,
0,
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]
] | [
69,
69,
69,
40
] | [
1,
1,
1
] | alex<agm001829464> | Pmm2 | Tm-Zr | 0.040606 | null | null | 0.00054 | 3,023.729149 | 46.217514 |
[
[
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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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]
] | [
69,
69,
69,
69,
69,
69,
40,
40
] | [
1,
1,
1
] | alex<agm003296870> | P2_1/m | Tm-Zr | 0.042117 | null | null | 0.006441 | 3,023.729149 | 39.731247 |
[
[
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[
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[
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[
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[
-1.562293065,
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],
[
0,
... | [
[
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[
-1.5622930649999995,
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[
0,
0,
-14.599611
]
] | [
3,
3,
3,
3,
3,
12
] | [
1,
1,
1
] | mp-1094590 | P-6m2 | Li-Mg | 0.017991 | 0 | null | 0.000163 | 2,676.046433 | 17.827063 |
[
[
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[
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0,
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[
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[
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] | [
[
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[
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[
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] | [
69,
69,
69,
40
] | [
1,
1,
1
] | alex<agm001190938> | Pm-3m | Tm-Zr | 0.079378 | null | null | 0.000015 | 3,023.729149 | 79.608505 |
[
[
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[
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[
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[
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1.7121555373727346,
0.988513460396657
... | [
[
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0,
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[
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[
3.0226112667905203e-16,
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] | [
69,
40,
40,
40,
40,
40
] | [
1,
1,
1
] | alex<agm002247391> | P-62m | Tm-Zr | 0.006848 | null | null | -0.000001 | 2,735.135647 | 97.653839 |
[
[
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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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2.59984267,
0.68065043... | [
[
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0,
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[
-3.1838890041022087e-16,
5.19968534,
3.1838890041022087e-16
],
[
0,
0,
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]
] | [
69,
40,
40,
40,
40,
40
] | [
1,
1,
1
] | alex<agm003299348> | Amm2 | Tm-Zr | 0.017636 | null | null | -0.000133 | 2,735.135647 | 93.022774 |
[
[
-3.5977357773746377,
-2.136525849339688,
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[
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[
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-1.4689171603307762,
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]
] | [
[
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[
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0,
-0.6927337961556689
],
[
0,
0,
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]
] | [
69,
69,
40
] | [
1,
1,
1
] | alex<agm003295426> | R-3m | Tm-Zr | 0.055557 | null | null | 0.000004 | 2,993.701222 | 33.396057 |
[
[
2.2320852827234954,
-1.1367011740217392,
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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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[
-0.17369313242662537,
3.3060750601342916,
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]
] | [
69,
69,
40
] | [
1,
1,
1
] | alex<agm001851089> | I4/mmm | Tm-Zr | 0.060994 | null | null | -0.000001 | 2,993.701222 | 59.361027 |
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