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
] | alex<agm003538262> | R-3m | Cu-Er-Mg | 0.071186 | null | null | 0.000347 | 2,048.945406 | 99.332672 |
[
[
-1.1864890202378868,
-1.8380551457028023,
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],
[
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],
[
-1.6566120423921673,
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0.26816857188905524
],
[
-0.9397034401445922,
1.1106023931814897,
-5.805020520... | [
[
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0,
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[
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],
[
0.1913154633877685,
-4.8363196861454325,
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]
] | [
68,
68,
68,
12,
12,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003328540> | Immm | Cu-Er-Mg | 0.071203 | null | null | 0.000201 | 2,517.82423 | 59.168697 |
[
[
-1.654514052218163e-16,
2.7020265,
1.654514052218163e-16
],
[
0,
0,
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],
[
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2.7020265,
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],
[
1.872208065,
0,
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]
] | [
[
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0,
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[
-3.309028104436326e-16,
5.404053,
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],
[
0,
0,
5.404053
]
] | [
20,
20,
12,
31
] | [
1,
1,
1
] | alex<agm001213716> | P4/mmm | Ca-Ga-Mg | 0.051663 | null | null | 0.000001 | 1,520.577091 | 34.935226 |
[
[
0,
0,
0
],
[
0,
0,
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[
0,
0,
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[
0,
0,
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[
0,
0,
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[
1.595519655,
1.595519655,
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],
[
1.595519655,
1.595519655,
... | [
[
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0,
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],
[
-1.9539480384724392e-16,
3.19103931,
1.9539480384724392e-16
],
[
0,
0,
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]
] | [
68,
12,
12,
12,
12,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003642972> | P4/mmm | Cu-Er-Mg | 0.099563 | null | null | 0 | 1,792.668784 | 72.748413 |
[
[
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[
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],
[
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4.330662678315353
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[
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1.120190851805058
],
[
-2.6475283... | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
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68,
68,
68,
12,
12,
12,
12,
12,
29,
29
] | [
1,
1,
1
] | alex<agm003367188> | P2/m | Cu-Er-Mg | 0.08719 | null | null | 0.000186 | 2,534.086523 | 46.412025 |
[
[
0,
0,
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],
[
0,
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[
0,
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[
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[
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0
],
[
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],
[
1.69529764,
1.69529764,
4.... | [
[
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0,
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[
-2.0761408284280618e-16,
3.39059528,
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],
[
0,
0,
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]
] | [
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68,
68,
68,
12,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003642973> | P4/mmm | Cu-Er-Mg | 0.033756 | null | null | 0.000009 | 2,534.697464 | 81.859581 |
[
[
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[
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],
[
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],
[
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1.827472235,
13.266245477327288
],
[
1.8274722349999997,
1.... | [
[
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0,
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[
-2.2380080231234095e-16,
3.65494447,
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],
[
0,
0,
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]
] | [
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68,
68,
68,
68,
12,
12,
12,
12,
29
] | [
1,
1,
1
] | alex<agm003642971> | P4/mmm | Cu-Er-Mg | 0.057338 | null | null | -0.000145 | 2,744.509614 | 45.990105 |
[
[
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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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]
] | [
68,
68,
12,
12,
12,
12,
29,
29
] | [
1,
1,
1
] | alex<agm002219813> | Cmcm | Cu-Er-Mg | 0.046386 | null | null | 0.00037 | 2,283.796146 | 58.980076 |
[
[
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[
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[
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[
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0,
0
],
[
1.929706073463546,
1.953524794103... | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
68,
68,
12,
12,
12,
29,
29
] | [
1,
1,
1
] | alex<agm003307113> | C2/m | Cu-Er-Mg | 0.047994 | null | null | -0.000036 | 2,364.905851 | 49.918922 |
[
[
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[
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[
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],
[
-3.5292482490222232,
-2.1611711755415626,
-5.643642809313... | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
68,
12,
12,
12,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003585734> | R3m | Cu-Er-Mg | 0.025376 | null | null | 0.001176 | 1,760.104844 | 93.021805 |
[
[
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[
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],
[
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],
[
0.17137604813291787,
5.2266107774633035,
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],
... | [
[
5.20941486,
0,
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],
[
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5.72089358,
3.5030370055048214e-16
],
[
0,
0,
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]
] | [
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71,
71,
71,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1205366 | Pnma | Lu-O-Rh | 0 | 1.0887 | null | 0.000031 | 4,264.393209 | 193.165329 |
[
[
4.737540871129385e-10,
2.380973853202776,
5.4090595725
],
[
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1.8030198575000003
],
[
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0
],
[
0,
0,
3.606039715
],
[
1.5893837352657052,
1.3353721996173769,
3.9765947694559256
],
[
6.9106... | [
[
3.17876747,
0,
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[
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3.101042909526093e-16
],
[
0,
0,
7.21207943
]
] | [
71,
71,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003206486> | Cmcm | Lu-O-Rh | 0.026156 | null | null | 0.000004 | 4,264.393209 | 185.200348 |
[
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
3.3137452078472873
],
[
1.73660121,
1.73660121,
5.44160422
],
[
1.73660121,
1.73660121,
9.193598056767993
],
[
1.73660121,
1.73660121,
1.689610383232008
]
] | [
[
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0,
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],
[
-2.1267231132219205e-16,
3.47320242,
2.1267231132219205e-16
],
[
0,
0,
10.88320844
]
] | [
69,
69,
69,
49,
29,
29
] | [
1,
1,
1
] | alex<agm003437265> | P4/mmm | Cu-In-Tm | 0.016519 | null | null | -0 | 2,659.71492 | 56.083069 |
[
[
0,
0,
6.104775417233904
],
[
0,
0,
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],
[
1.8699562199999997,
1.86995622,
3.9600524900000003
],
[
1.8699562199999997,
1.86995622,
2.2900358993686837e-16
]
] | [
[
3.73991244,
0,
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],
[
-2.2900358993686837e-16,
3.73991244,
2.2900358993686837e-16
],
[
0,
0,
7.92010498
]
] | [
20,
20,
12,
31
] | [
1,
1,
1
] | alex<agm001136888> | P4/mmm | Ca-Ga-Mg | 0.038392 | null | null | -0.000006 | 1,520.577091 | 32.731327 |
[
[
1.7747131824028852,
7.622607760698002,
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],
[
1.7747131824028854,
2.3700347485922326,
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],
[
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2.2691843110789085
],
[
5.012275172402886,
5.967658801238273,
6.487599901201249
],
[... | [
[
6.47512398,
0,
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],
[
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8.337693549830506,
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],
[
0,
0,
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] | [
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66,
66,
66,
66,
66,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-1189242 | Cmc2_1 | Dy-Ga-S | 0 | 2.0615 | null | null | 2,449.415498 | 50.438011 |
[
[
5.329845022068476,
3.499197172032113,
4.363355592069385
],
[
0.6447257010990843,
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],
[
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1.921263591059497
],
[
2.1874646205151143,
3.8138203045049672,
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],
[
... | [
[
4.016821181832829,
0,
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],
[
1.9577495413347312,
5.191972218107097,
0.6895351137772046
],
[
0,
0,
8.95695589
]
] | [
67,
67,
67,
67,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1205777 | C2/m | Co-Ho-Si | 0.010622 | 0 | null | 0.003622 | 2,781.924577 | 99.406105 |
[
[
3.5413921659075465,
2.0163485,
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],
[
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[
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0,
5.298742912600464
],
[
1.3627190927789932,
0,
8.400545810909128
],
[
0.3482900320653214,
0,
2.1470502507461... | [
[
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0,
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],
[
-2.469314736490567e-16,
4.032697,
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],
[
0,
0,
12.41576029
]
] | [
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67,
67,
27,
27,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1212314 | Amm2 | Co-Ho-Si | 0.018069 | 0 | null | 0.000001 | 2,531.572344 | 107.500076 |
[
[
-1.2417966518892518e-16,
2.028007835,
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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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2.028007835,
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],
[
3.4276137296708695,
2.028007835,
2.4... | [
[
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0,
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],
[
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4.05601567,
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],
[
0,
0,
12.40623008
]
] | [
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67,
67,
27,
27,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002356876> | Cmmm | Co-Ho-Si | 0.021783 | null | null | 0.000269 | 2,531.572344 | 104.819366 |
[
[
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],
[
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],
[
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8.310325608462609
],
[
2.041390664608776,
4.3459894257592255,
5.2748645715373925
],... | [
[
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0,
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],
[
-2.0413906849729506,
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],
[
0,
0,
13.58519018
]
] | [
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67,
67,
67,
67,
67,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1212311 | Cmcm | Co-Ho-Si | 0.016382 | 0 | null | null | 2,778.460679 | 103.219048 |
[
[
3.1341841575,
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[
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[
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],
[
1.0447280524999998,
3.317844395748398,
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],
[
3.134184... | [
[
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0,
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],
[
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6.87697531,
4.210932900603438e-16
],
[
0,
0,
6.8971193
]
] | [
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67,
67,
67,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-510688 | Pnma | Co-Ho-Si | 0.015626 | 0 | null | null | 2,772.343121 | 121.674706 |
[
[
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],
[
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[
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],
[
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[
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1.979798865,
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],
[... | [
[
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0,
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],
[
-2.424554342977813e-16,
3.95959773,
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],
[
0,
0,
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]
] | [
67,
67,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002317069> | P4/nmm | Co-Ho-Si | 0 | null | null | 0.00006 | 2,772.343121 | 125.836266 |
[
[
0.9910613175,
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[
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],
[
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],
[
0.9910613174999999,
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],
[
... | [
[
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0,
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],
[
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],
[
0,
0,
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]
] | [
67,
67,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-8743 | Cmcm | Co-Ho-Si | 0 | 0 | null | -0.000018 | 2,594.589522 | 122.122528 |
[
[
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[
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[
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] | [
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] | [
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27,
14,
14
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1,
1,
1
] | alex<agm001979459> | R-3m | Co-Ho-Si | 0.023345 | null | null | -0 | 2,594.589522 | 133.345917 |
[
[
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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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20,
12,
31
] | [
1,
1,
1
] | alex<agm002160269> | Fm-3m | Ca-Ga-Mg | 0.050298 | null | null | -0.000005 | 1,520.577091 | 34.600067 |
[
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[
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[
2.936... | [
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[
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[
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] | [
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27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003619952> | Pnma | Co-Ho-Si | 0.009965 | null | null | -0.00012 | 2,594.589522 | 121.837997 |
[
[
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[
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[
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] | [
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67,
67,
67,
27,
27,
27,
27,
27,
27,
14,
14
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1,
1,
1
] | alex<agm002187243> | P6_3/mmc | Co-Ho-Si | 0.024774 | null | null | 0.000002 | 2,857.455968 | 131.823044 |
[
[
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[
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[
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] | [
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67,
67,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316573> | I-43m | Co-Ho-Si | 0.073663 | null | null | 0.005508 | 2,708.227863 | 104.77771 |
[
[
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[
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0.9646398439... | [
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[
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] | [
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67,
67,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316572> | Immm | Co-Ho-Si | 0.056165 | null | null | 0.000613 | 2,708.227863 | 127.412827 |
[
[
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[
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[
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[
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] | [
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67,
67,
67,
27,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003553352> | Pmm2 | Co-Ho-Si | 0.061993 | null | null | 0.00029 | 2,850.268792 | 78.677696 |
[
[
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[
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[
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[
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] | [
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27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316818> | I-42m | Co-Ho-Si | 0.083971 | null | null | 0.000004 | 2,312.597978 | 134.531647 |
[
[
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[
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4.09458... | [
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[
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] | [
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67,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002240846> | Cmmm | Co-Ho-Si | 0.004556 | null | null | 0.000215 | 2,449.240821 | 115.518143 |
[
[
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[
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[
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... | [
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[
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] | [
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27,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002318402> | I4mm | Co-Ho-Si | 0.001076 | null | null | 0.000003 | 2,449.240821 | 111.677086 |
[
[
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[
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[
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[
1.00709... | [
[
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[
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] | [
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67,
67,
67,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm003629067> | P2_1/m | Co-Ho-Si | 0.052755 | null | null | -0.000051 | 2,901.974286 | 86.717712 |
[
[
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[
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[
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[
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0,
4.12463530301924... | [
[
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[
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[
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] | [
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20,
12,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003510899> | P-4m2 | Ca-Ga-Mg | 0.008648 | null | null | -0 | 1,788.46085 | 43.413876 |
[
[
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[
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[
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[
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-4.94957083890... | [
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[
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[
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] | [
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67,
67,
67,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003427887> | Fmmm | Co-Ho-Si | 0.031392 | null | null | -0 | 2,676.129826 | 100.598969 |
[
[
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[
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[
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[
1.803163799999... | [
[
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[
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[
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] | [
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67,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003456333> | P4_2/mnm | Co-Ho-Si | 0.049959 | null | null | 0.000171 | 2,635.384482 | 170.969528 |
[
[
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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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67,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003409548> | Cmcm | Co-Ho-Si | 0.076603 | null | null | 0 | 2,489.502122 | 152.4207 |
[
[
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[
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[
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[
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3.0839284088669... | [
[
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[
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[
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] | [
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67,
67,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003338314> | C2/m | Co-Ho-Si | 0.05718 | null | null | -0.000058 | 2,709.565504 | 107.914276 |
[
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[
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[
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[
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[
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[
9.1493018325... | [
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[
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] | [
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27,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002240013> | P6/mmm | Co-Ho-Si | 0 | null | null | 0.000026 | 2,625.814263 | 158.420441 |
[
[
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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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3,
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29,
29,
15,
15
] | [
1,
1,
1
] | mp-675589 | P-3m1 | Cu-Li-P | 0.025922 | 0 | null | 0.000011 | 2,874.395955 | 59.760159 |
[
[
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[
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[
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] | [
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[
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] | [
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3,
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15
] | [
1,
1,
1
] | alex<agm002156679> | F-43m | Cu-Li-P | 0.070901 | null | null | -0.000087 | 2,874.395955 | 69.729065 |
[
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[
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[
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1.39308666321798... | [
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[
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] | [
3,
29,
29,
15,
15
] | [
1,
1,
1
] | mp-7298 | I4/mmm | Cu-Li-P | 0 | 0 | 90.64733 | 0.000014 | 2,733.550056 | 90.41597 |
[
[
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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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3,
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29,
29,
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15,
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] | [
1,
1,
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] | alex<agm002988803> | P4/mbm | Cu-Li-P | 0.025756 | null | null | 0.000001 | 3,368.99736 | 55.476696 |
[
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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,
1
] | alex<agm003310363> | C2/m | Cu-Li-P | 0.091792 | null | null | 0 | 2,477.576864 | 73.85083 |
[
[
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0,
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[
0,
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[
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[
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[
-1.9533563349999998,
1.1277708058355098,
-0.47413375... | [
[
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[
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[
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0,
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3,
29,
29,
15,
15
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1,
1,
1
] | alex<agm003270682> | P6_3mc | Cu-Li-P | 0.06863 | null | null | -0.000156 | 2,783.710477 | 75.523346 |
[
[
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[
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[
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[
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[
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[
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[
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] | [
3,
3,
29,
29,
15,
15
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1,
1,
1
] | alex<agm002158639> | P4/nmm | Cu-Li-P | 0.034375 | null | null | -0.000199 | 2,783.710477 | 66.008591 |
[
[
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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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29,
15,
15
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1,
1,
1
] | alex<agm003270683> | P-3m1 | Cu-Li-P | 0.078907 | null | null | -0.000101 | 2,783.710477 | 75.637489 |
[
[
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1,
1
] | alex<agm003270678> | Imm2 | Cu-Li-P | 0.048223 | null | null | -0.000004 | 2,783.710477 | 65.707756 |
[
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[
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[
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[
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1.67568882... | [
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[
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16,
16
] | [
1,
1,
1
] | mp-1189260 | P6_322 | Cr-Nb-S | 0 | 0 | null | 0.016898 | 5,464.105926 | 73.832588 |
[
[
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[
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[
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[
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41,
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24,
16,
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16,
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16,
16
] | [
1,
1,
1
] | mp-1209946 | P2_1/m | Cr-Nb-S | 0.030368 | 0 | null | 0.018627 | 3,902.28676 | 31.825687 |
[
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[
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[
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[
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[
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[
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1.846709145,
1.876805816972... | [
[
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[
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[
0,
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] | [
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20,
20,
12,
31,
31
] | [
1,
1,
1
] | alex<agm003430838> | P4/mmm | Ca-Ga-Mg | 0.036123 | null | null | 0.000025 | 1,610.827685 | 32.842575 |
[
[
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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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25,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1189476 | P2_1/c | Mn-Nd-O | 0.010832 | 0 | null | null | 2,306.181035 | 149.090515 |
[
[
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[
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[
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[
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] | [
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-20852 | Pnma | Mn-Nd-O | 0 | 1.898 | null | 0.064058 | 2,306.181035 | 140.090836 |
[
[
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[
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[
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[
-1.7675204731055913,
0.8903578... | [
[
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[
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[
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] | [
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60,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002302854> | Imma | Mn-Nd-O | 0.031086 | null | null | 0.065476 | 2,306.181035 | 145.960022 |
[
[
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[
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[
... | [
[
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[
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[
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] | [
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25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003723197> | P2_1/c | Mn-Nd-O | 0.086147 | null | null | 0.056236 | 2,306.181035 | 114.315781 |
[
[
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[
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[
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[
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[
1.5442750931634561,
2.674762921629314,
... | [
[
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[
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[
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0,
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] | [
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1210129 | Im-3 | Mn-Nd-O | 0.029386 | 0 | null | 0.129187 | 1,713.879101 | 166.890518 |
[
[
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[
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[
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[
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1.239434917260233,
-1... | [
[
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[
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] | [
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60,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301328> | I4_1/amd | Mn-Nd-O | 0.018603 | null | null | 0.022723 | 2,196.377587 | 89.258751 |
[
[
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[
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[
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[
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[
3.33739... | [
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[
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[
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] | [
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58,
58,
58,
51,
51,
44,
44
] | [
1,
1,
1
] | alex<agm003624059> | Pmmn | Ce-Ru-Sb | 0.049159 | null | null | 0.000482 | 4,157.068512 | 78.954391 |
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