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,
1,
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[
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[
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1,
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14,
14,
14
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1,
1,
1
] | alex<agm002220126> | Immm | La-Mg-Si | 0.090239 | null | null | 0.001485 | 2,319.691766 | 53.897968 |
[
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[
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0.4... | [
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79
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1,
1
] | alex<agm002190499> | Cmcm | Au-Ti | 0.026801 | null | null | 0.016574 | 1,083.655083 | 141.465958 |
[
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[
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-2.5966119628496... | [
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53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-1205326 | R-3 | I-Pt-Tb | 0 | 0.096 | null | 0.001285 | 4,428.199246 | 6.522141 |
[
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[
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... | [
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[
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] | [
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53
] | [
1,
1,
1
] | alex<agm005105918> | R3m | I-Pt-Tb | 0.036622 | null | null | -0.000001 | 5,266.546945 | 53.294853 |
[
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[
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-8.48622593816009... | [
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] | [
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53
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1,
1
] | alex<agm003655861> | C2/m | I-Pt-Tb | 0 | null | null | 0.000127 | 4,634.962191 | 11.030401 |
[
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[
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[
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67,
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1,
1,
1
] | mp-1205563 | P4/mbm | Cu-Ho-Mg | 0 | 0 | null | null | 2,546.159026 | 63.144844 |
[
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[
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... | [
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] | [
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67,
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29,
29
] | [
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1,
1
] | alex<agm002343702> | Immm | Cu-Ho-Mg | 0.035108 | null | null | 0 | 2,546.159026 | 59.022621 |
[
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[
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[
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] | [
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67,
12,
12,
12,
12,
29,
29
] | [
1,
1,
1
] | alex<agm002219815> | Cmcm | Cu-Ho-Mg | 0.032799 | null | null | 0.000472 | 2,276.936631 | 44.312424 |
[
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[
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[
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[
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] | [
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12,
29,
29
] | [
1,
1,
1
] | alex<agm001130322> | P4/mmm | Cu-Ho-Mg | 0.087434 | null | null | -0.000143 | 2,257.391148 | 62.349579 |
[
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[
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[
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[
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] | [
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12,
29,
29
] | [
1,
1,
1
] | alex<agm002220385> | Fm-3m | Cu-Ho-Mg | 0.030667 | null | null | -0.000001 | 2,257.391148 | 58.018837 |
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[
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] | [
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22,
22,
22,
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79
] | [
1,
1,
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] | alex<agm001192580> | Cmmm | Au-Ti | 0.086783 | null | null | 0.007062 | 1,329.13244 | 117.089165 |
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[
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67,
12,
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29,
29,
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] | alex<agm002160459> | P6_3/mmc | Cu-Ho-Mg | 0.01845 | null | null | -0.000443 | 2,257.391148 | 63.782768 |
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1.94793697157977... | [
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67,
12,
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] | alex<agm003307116> | C2/m | Cu-Ho-Mg | 0.037404 | null | null | -0.000018 | 2,358.444618 | 47.583759 |
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[
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1,
1
] | alex<agm002314222> | P6_3/mmc | Pb-Pd-Sc | 0.073538 | null | null | 0.002771 | 3,978.576241 | 90.329781 |
[
[
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0.5542045847444422,
3.4954875301437958
],
[
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[
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6.250458169256927
],
[
2.5005899565930036,
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4.683502243291091
],... | [
[
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],
[
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0,
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],
[
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3.46712768329935,
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] | [
21,
21,
46,
46,
82,
82
] | [
1,
1,
1
] | alex<agm001049622> | I4/mmm | Pb-Pd-Sc | 0.095933 | null | null | 0.000788 | 3,978.576241 | 75.753326 |
[
[
5.551115123125783e-16,
8.477958416108464,
8.881784197001252e-16
],
[
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],
[
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2.8259861387028216,
4.782183560259056e-16
]
] | [
[
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[
1.3321826414773015,
3.767981518270428,
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],
[
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3.767981518270428,
0
]
] | [
21,
46,
82
] | [
1,
1,
1
] | alex<agm002239044> | F-43m | Pb-Pd-Sc | 0.036176 | null | null | -0 | 3,978.576241 | 89.633888 |
[
[
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[
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[
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[
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3.8744323050000005
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[
... | [
[
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0,
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[
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[
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] | [
21,
21,
21,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003267377> | P-62m | Pb-Pd-Sc | 0.030792 | null | null | -0.000002 | 3,978.576241 | 89.460289 |
[
[
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[
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[
1.672416645,
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[
1.672416645,
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[
1.672416645,
1.672416645,
15.31604619411976
... | [
[
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0,
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[
-2.0481196911400052e-16,
3.34483329,
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],
[
0,
0,
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] | [
21,
21,
21,
21,
21,
46,
46,
46,
46,
82
] | [
1,
1,
1
] | alex<agm003647312> | P4/mmm | Pb-Pd-Sc | 0.018877 | null | null | -0.000003 | 5,584.859358 | 101.047417 |
[
[
-2.0002675733599724,
0,
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[
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[
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[
1.012754377353197,
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[
0.308... | [
[
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0,
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[
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],
[
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0,
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] | [
21,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | alex<agm003519556> | C2/m | Pb-Pd-Sc | 0.079823 | null | null | -0.000114 | 5,919.743198 | 129.39238 |
[
[
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0,
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[
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0,
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[
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2.0590217724915446e-16
],
[
1.68131887,
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3.81875005
]
] | [
[
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0,
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[
-2.0590217724915446e-16,
3.36263774,
2.0590217724915446e-16
],
[
0,
0,
7.6375001
]
] | [
21,
21,
46,
82
] | [
1,
1,
1
] | alex<agm001144894> | P4/mmm | Pb-Pd-Sc | 0.058641 | null | null | -0.000004 | 4,036.666035 | 82.509262 |
[
[
0,
0,
0
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[
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],
[
2.05766812,
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3.296287658991723
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[
2.05766812,
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[
2.05766812,
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2.05766812
],
[
2.05766812,
3.29628765... | [
[
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0,
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[
-2.5199166768655522e-16,
4.11533624,
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],
[
0,
0,
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] | [
64,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | mp-22266 | Pm-3m | B-Gd | 0 | 0 | null | null | 2,778.759747 | 165.857224 |
[
[
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[
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[
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],
[
1.6978456999999998,
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6.385354495760191
],
[
-4.0954... | [
[
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0,
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[
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7.66895505,
4.695880627393715e-16
],
[
0,
0,
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]
] | [
21,
21,
21,
21,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | alex<agm002184039> | P4/mbm | Pb-Pd-Sc | 0 | null | null | 0.000007 | 4,863.759852 | 93.647995 |
[
[
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2.80511804,
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[
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0,
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[
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[
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2.0340483939851035
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[
-8.717357029228727... | [
[
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0,
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[
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5.61023608,
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],
[
0,
0,
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]
] | [
21,
21,
46,
46,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | alex<agm003711164> | Pmmn | Pb-Pd-Sc | 0.069163 | null | null | -0.000118 | 5,476.469133 | 103.130463 |
[
[
-5.3512361612324354e-33,
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2.0125028750765805
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[
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[
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3.0564017824617085
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[
1.8516634199999995,
4.305629469950426,
5.63945010649333... | [
[
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0,
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[
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4.062653220000001
],
[
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4.062653219999998
]
] | [
21,
21,
21,
21,
21,
21,
46,
82,
82
] | [
1,
1,
1
] | alex<agm002381545> | P-62m | Pb-Pd-Sc | 0.049473 | null | null | 0.011786 | 3,555.841081 | 66.610901 |
[
[
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[
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[
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[
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[
3.530593500000001,
... | [
[
4.707458,
0,
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[
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6.0798403712999844,
3.5101974750000013
],
[
3.722828525019691e-16,
-6.0798403712999844,
3.5101974749999987
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] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
14,
14,
14,
14,
14,
14,
5,
5
] | [
1,
1,
1
] | mp-1189692 | P6_3/mcm | B-Cr-Si | 0.034966 | 0 | null | 0.035094 | 3,300.394735 | 199.795746 |
[
[
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[
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[
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2.712690771466327,
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[
2.7160110274421254,
-0.5469285873928186,
-3.0132070776631865
... | [
[
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[
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[
0,
0,
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]
] | [
20,
20,
4,
4,
4,
4,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-11918 | I4/mcm | Be-Ca-N | 0 | 2.0774 | 111.871412 | -0.000001 | 1,697.960387 | 112.751198 |
[
[
3.3487803709505575,
1.053384236094789,
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[
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[
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[
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2.128580331234382,
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],
[
... | [
[
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0,
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[
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],
[
0,
0,
6.17857024
]
] | [
20,
20,
20,
20,
4,
4,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003400999> | C2/m | Be-Ca-N | 0.005642 | null | null | 0 | 1,453.20984 | 74.860634 |
[
[
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[
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[
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2.7470925745418513,
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[
1.9378209700000002,
-5.016217921301732,
2.896114... | [
[
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0,
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[
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6.820928611547207,
3.9380649700000014
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[
4.176614195671944e-16,
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]
] | [
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65,
65,
48,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | mp-1205950 | P-62m | Au-Cd-Tb | 0 | 0 | null | null | 1,784.677012 | 67.648384 |
[
[
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[
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[
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[
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[
3.046180... | [
[
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0,
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[
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7.65194779,
4.6854666841330815e-16
],
[
0,
0,
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]
] | [
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65,
65,
65,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002332032> | Pnma | Au-Cd-Tb | 0.025724 | null | null | 0 | 1,784.677012 | 63.48243 |
[
[
0,
0,
0
],
[
-1.6420352950000003,
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],
[
-1.6420352950000001,
0.9480295195871165,
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]
] | [
[
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[
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2.84408855876135,
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],
[
0,
0,
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]
] | [
64,
5,
5
] | [
1,
1,
1
] | mp-425 | P6/mmm | B-Gd | 0.059627 | 0 | null | null | 2,967.032291 | 173.404984 |
[
[
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[
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[
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1.8300180798917043,
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],
[
-3.753542580287331e-16,
6.130000230108295,
6.15725... | [
[
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0,
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[
-4.874105472247911e-16,
7.96001831,
4.874105472247911e-16
],
[
0,
0,
13.6686972
]
] | [
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65,
65,
65,
65,
65,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm001020539> | Pmma | Au-Cd-Tb | 0.029552 | null | null | 0.000286 | 1,784.677012 | 68.803795 |
[
[
-2.566736975,
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[
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[
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[
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[
-2.5667369750000004,
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[
-2.566736975... | [
[
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],
[
-2.5667369749999995,
4.4457188503656475,
3.1433462206869097e-16
],
[
0,
0,
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]
] | [
65,
65,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003606390> | P6_3/mmc | Au-Cd-Tb | 0.005005 | null | null | 0 | 1,784.677012 | 64.410736 |
[
[
0,
0,
0
],
[
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6.070775721274893,
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],
[
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9.10616358191234,
6.661338147750939e-16
],
[
2.373888730347695e-16,
3.035387860637448,
-6.034230259910343e-16
]
] | [
[
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[
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4.047183814183262,
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],
[
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4.047183814183262,
0
]
] | [
65,
48,
79,
79
] | [
1,
1,
1
] | mp-977376 | Fm-3m | Au-Cd-Tb | 0 | 0 | null | 0.000017 | 1,552.357415 | 80.042221 |
[
[
1.786663665,
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3.42800518
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[
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[
0,
0,
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[
0,
0,
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]
] | [
[
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0,
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[
-2.188031938495129e-16,
3.57332733,
2.188031938495129e-16
],
[
0,
0,
6.85601036
]
] | [
65,
48,
79,
79
] | [
1,
1,
1
] | alex<agm001125379> | P4/mmm | Au-Cd-Tb | 0.078983 | null | null | 0 | 1,552.357415 | 74.167702 |
[
[
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[
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[
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[
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5.062077788903274,
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],
[
... | [
[
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0,
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[
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6.954679281283649,
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[
0,
0,
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] | [
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65,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003425529> | C2/m | Au-Cd-Tb | 0.060994 | null | null | 0 | 1,488.616216 | 65.490822 |
[
[
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0,
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[
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[
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[
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],
[
1.... | [
[
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0,
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[
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1.7529414904233998
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[
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0,
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] | [
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48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003518769> | C2/m | Au-Cd-Tb | 0.023617 | null | null | -0 | 1,204.743021 | 98.860359 |
[
[
1.8253207999999999,
1.8253208,
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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,
3.4308461816052422... | [
[
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[
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3.6506416,
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[
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0,
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] | [
65,
65,
48,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003433531> | P4/mmm | Au-Cd-Tb | 0.084544 | null | null | 0.000001 | 1,686.678683 | 73.995956 |
[
[
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[
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[
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[
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[
1.8306398199999998,
1.830639... | [
[
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[
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[
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] | [
65,
65,
65,
65,
65,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003641295> | P4/mmm | Au-Cd-Tb | 0.019259 | null | null | 0.000151 | 2,004.445944 | 63.616413 |
[
[
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[
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[
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[
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[
1.8695673699999997,
1.869... | [
[
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0,
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[
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3.73913474,
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[
0,
0,
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] | [
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65,
65,
65,
65,
48,
48,
48,
48,
79
] | [
1,
1,
1
] | alex<agm003641293> | P4/mmm | Au-Cd-Tb | 0.005085 | null | null | 0.00046 | 2,251.431219 | 54.40826 |
[
[
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[
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[
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[
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0.9758534486815... | [
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[
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[
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0,
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] | [
65,
65,
65,
65,
65,
65,
65,
65,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003528309> | C2/m | Au-Cd-Tb | 0.044855 | null | null | -0.000005 | 2,520.840296 | 57.093987 |
[
[
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[
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[
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[
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-0.621529030905713... | [
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0,
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[
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] | [
65,
65,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003621598> | I4/mmm | Au-Cd-Tb | 0.04029 | null | null | -0 | 1,690.856241 | 56.466595 |
[
[
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[
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[
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4.619437132032762
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[
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[
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[
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0,
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] | [
65,
65,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002204296> | Cmcm | Au-Cd-Tb | 0.022938 | null | null | 0 | 1,690.856241 | 64.392426 |
[
[
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[
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[
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[
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3.435587477789746,
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[
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] | [
65,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003504084> | Immm | Au-Cd-Tb | 0.088923 | null | null | -0 | 1,256.261802 | 84.378136 |
[
[
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10.271144277752137,
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[
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[
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[
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1.715095026899821,
2.79545141... | [
[
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[
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[
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0
]
] | [
65,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002261529> | F-43m | Au-Cd-Tb | 0.092701 | null | null | 0.000001 | 1,346.927515 | 105.348953 |
[
[
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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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48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003725544> | Pnma | Au-Cd-Tb | 0.08224 | null | null | 0.000244 | 1,627.467175 | 54.192959 |
[
[
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[
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[
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[
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0.978439921509133,... | [
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[
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] | [
65,
65,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003488431> | Cmmm | Au-Cd-Tb | 0.094742 | null | null | -0.000071 | 1,434.977163 | 89.964302 |
[
[
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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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48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003461539> | Cmmm | Au-Cd-Tb | 0.051772 | null | null | 0.00047 | 1,467.466605 | 59.401363 |
[
[
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[
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[
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[
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[
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[
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[
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[
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] | [
65,
65,
65,
65,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002204479> | P4/mbm | Au-Cd-Tb | 0.003566 | null | null | -0 | 1,850.78156 | 67.443748 |
[
[
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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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65,
65,
65,
65,
65,
65,
65,
65,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003315668> | Cmce | Au-Cd-Tb | 0.093892 | null | null | 0.00048 | 2,228.374857 | 56.171032 |
[
[
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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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52,
52,
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42,
74
] | [
1,
1,
1
] | mp-1023941 | P3m1 | Mo-Te-W | 0.013768 | 0.9382 | null | 0.000033 | 4,808.972639 | 27.545761 |
[
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[
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[
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[
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[
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1.72400975,
5... | [
[
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[
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[
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] | [
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48,
48,
48,
48,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003641294> | P4/mmm | Au-Cd-Tb | 0.045122 | null | null | 0 | 1,294.110575 | 80.554344 |
[
[
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[
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[
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[
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] | [
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[
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]
] | [
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65,
48,
79
] | [
1,
1,
1
] | alex<agm001088750> | Fm-3m | Au-Cd-Tb | 0.046287 | null | null | -0.000027 | 2,117.949883 | 59.100357 |
[
[
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[
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[
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[
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1.1709723331306863,
-5.7249614620... | [
[
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[
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] | [
65,
65,
65,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003328412> | Immm | Au-Cd-Tb | 0.091919 | null | null | 0.000153 | 1,826.830298 | 62.792591 |
[
[
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[
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[
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[
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[
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[
1.8391891399999998,
1.83918914,
5.657551... | [
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[
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[
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] | [
65,
65,
65,
48,
48,
79
] | [
1,
1,
1
] | alex<agm003436776> | P4/mmm | Au-Cd-Tb | 0.005419 | null | null | 0.000201 | 2,189.314917 | 56.516724 |
[
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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.... | [
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[
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[
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] | [
65,
65,
65,
65,
48,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003641296> | P4/mmm | Au-Cd-Tb | 0.050832 | null | null | 0.000106 | 1,789.809282 | 70.562263 |
[
[
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[
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[
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[
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[
-2.578... | [
[
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[
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[
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] | [
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65,
65,
65,
48,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003366810> | P2/m | Au-Cd-Tb | 0.060031 | null | null | 0.000408 | 1,944.649948 | 56.490669 |
[
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[
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[
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[
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[
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[
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1.82960878,
1.8451083037791491... | [
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[
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[
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] | [
65,
65,
65,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003436775> | P4/mmm | Au-Cd-Tb | 0.013355 | null | null | 0.000164 | 2,052.722767 | 64.853737 |
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