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,
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1.3712311525626... | [
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52
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1,
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7.934597455476902... | [
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21
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1,
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20,
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29,
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32
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1,
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77
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1,
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[
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[
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[
1.80577169... | [
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[
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[
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58,
4,
4,
28,
28,
7,
7
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1,
1,
1
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[
[
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[
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[
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[
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66,
82,
82
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1,
1,
1
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[
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0,
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[
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32,
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34,
34,
34
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1,
1,
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[
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[... | [
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56,
56,
50,
50,
51,
51,
51,
51
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1,
1,
1
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[
[
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[
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49,
49,
49,
27,
27,
27,
27
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1,
1,
1
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[
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[
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4.534107390... | [
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49,
49,
49,
27,
32,
32
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1,
1,
1
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[
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[
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[
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17,
17,
17
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1,
1,
1
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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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56,
30,
30,
30,
30,
14,
14,
14,
32
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1,
1,
1
] | alex<agm004508155> | P-4m2 | Ba-Ge-Si-Zn | 0.017474 | null | null | 0.000109 | 1,949.093209 | 55.901604 |
[
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[
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[
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[
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[
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51,
46,
46,
46,
46,
46,
46
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1,
1,
1
] | alex<agm003662480> | P-6m2 | Ce-Pd-Sb | 0.053638 | null | null | -0.000723 | 5,687.439439 | 113.136551 |
[
[
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0,
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[
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[
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2.09... | [
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[
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66,
13,
14,
14,
14,
78,
78,
78,
78
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1,
1,
1
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[
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[
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8.... | [
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20,
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29,
29,
52,
52,
52,
52,
52,
52
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1,
1,
1
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[
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[
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[
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[
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75,
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47,
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8,
8,
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8,
8,
8
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1,
1,
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] | alex<agm004874718> | P-3m1 | Ag-Ca-O-Re | 0.034786 | null | null | 0.004292 | 2,319.863889 | 45.075016 |
[
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[
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[
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2.0527156087491525,... | [
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80,
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53,
53,
53,
53,
53
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1,
1,
1
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[
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[
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5.22166... | [
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[
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21,
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21,
21,
13,
33,
33
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1,
1,
1
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[
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[
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65,
40,
21,
51,
51,
51,
51
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1,
1
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[
[
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[
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81,
78,
6,
6,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004576709> | C2/m | C-O-Pt-Tl | 0.041543 | null | null | 0.000044 | 6,205.901791 | 34.636414 |
[
[
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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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67,
80,
76,
6
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1,
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[
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[
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[
3.309645... | [
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[
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62,
62,
62,
62,
62,
81,
81,
49,
49,
1,
1
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1,
1,
1
] | alex<agm005057810> | Cmcm | H-In-Sm-Tl | 0.095543 | null | null | 0.002675 | 3,717.616677 | 28.841045 |
[
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[
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[
3.609... | [
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[
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37,
37,
37,
48,
48,
51,
51,
1,
1
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1,
1,
1
] | alex<agm005001415> | P2_1/m | Cd-H-Rb-Sb | 0.047184 | null | null | -0.000018 | 3,914.35711 | 10.084962 |
[
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[
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[
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0.820... | [
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[
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] | [
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66,
66,
13,
13,
13,
14,
14,
78
] | [
1,
1,
1
] | alex<agm002248850> | P-62m | Al-Dy-Pt-Si | 0 | null | null | -0.000003 | 4,176.68857 | 95.718025 |
[
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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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4.14887041,
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[
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] | [
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66,
28,
28,
28,
28,
32,
32,
32,
51
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1,
1,
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] | alex<agm004510339> | P-4m2 | Dy-Ge-Ni-Sb | 0.090871 | null | null | -0.000021 | 2,432.245977 | 106.103256 |
[
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[
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0,
0
],
[
3.464561055,
0,
3.580254715
],
[
1.456801394834938,
0.43223702159097743,
2.134689682133268
],
... | [
[
6.92912211,
0,
4.242863606456327e-16
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[
-3.464561051973882,
4.9846284502763325,
-3.3480471312116906
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[
0,
0,
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] | [
37,
37,
13,
14,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm004926776> | R-3m | Al-Au-Rb-Si | 0.042535 | null | null | -0.000159 | 1,607.100976 | 61.594116 |
[
[
2.116234355,
0,
1.2958198145482067e-16
],
[
-1.3486115917890022e-16,
2.20244987,
1.3486115917890022e-16
],
[
0,
0,
2.20244987
],
[
2.116234355,
2.20244987,
2.2024498700000006
],
[
0,
0,
0
]
] | [
[
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0,
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[
-2.6972231835780045e-16,
4.40489974,
2.6972231835780045e-16
],
[
0,
0,
4.40489974
]
] | [
12,
21,
21,
31,
7
] | [
1,
1,
1
] | alex<agm001613619> | P4/mmm | Ga-Mg-N-Sc | 0.0912 | null | null | 0.000005 | 2,810.015285 | 97.067139 |
[
[
0,
8.507640499984996,
3.3306690738754696e-16
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[
5.936792084541824e-16,
2.835880166661664,
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],
[
2.968396042270912e-16,
5.67176033332333,
0
],
[
0,
0,
0
]
] | [
[
1.3368467309859338,
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2.3154864600000002
],
[
1.3368467309859338,
3.7811735555488872,
-2.3154864599999994
],
[
-2.673693461971867,
3.7811735555488872,
0
]
] | [
40,
30,
46,
79
] | [
1,
1,
1
] | alex<agm001366600> | F-43m | Au-Pd-Zn-Zr | 0.060009 | null | null | -0.000038 | 3,064.621951 | 141.785965 |
[
[
2.200873848276949,
6.980316732324728,
11.49031960383257
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[
-6.498416515322298e-10,
2.6325981696160805,
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[
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2.7720840270045546,
4.649569803832568
],
[
2.2008738482425176,
7.119802589713204,
2.7284349731399447
... | [
[
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0,
2.6952931157296117e-16
],
[
-2.2008738524073235,
9.752400759329284,
6.1217999588279e-16
],
[
0,
0,
13.6814996
]
] | [
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37,
37,
37,
25,
25,
1,
1,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm005151378> | Cmc2_1 | Br-H-Mn-Rb | 0.070893 | null | null | 0.017107 | 6,205.995395 | 7.612977 |
[
[
2.05708951,
0,
2.4683098668438914
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[
-1.2596040419905486e-16,
2.05708951,
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],
[
2.05708951,
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[
0,
0,
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],
[
2.05708951,
0,
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],
[
-1.2596040419905486e-16,
... | [
[
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0,
2.519208083981097e-16
],
[
-2.519208083981097e-16,
4.11417902,
2.519208083981097e-16
],
[
0,
0,
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]
] | [
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58,
14,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm004522847> | P-4m2 | Ce-P-Rh-Si | 0.004976 | null | null | -0.000542 | 5,737.365289 | 148.328094 |
[
[
0,
0,
0
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[
0,
0,
-3.80978879
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[
-1.901880955,
-1.0980514813358724,
-5.626740077857586
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[
-1.901880955,
1.0980514813358726,
-1.9928375021424143
],
[
-1.901880955,
-1.0980514813358724,
-1.9857176926558855
],
[
-1.901880955,
... | [
[
-1.9018809550000004,
-3.2941544440076176,
-4.658264847800123e-16
],
[
-1.9018809549999995,
3.2941544440076176,
2.3291324239000615e-16
],
[
0,
0,
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]
] | [
69,
21,
4,
4,
14,
14
] | [
1,
1,
1
] | alex<agm004743596> | P-3m1 | Be-Sc-Si-Tm | 0.00136 | null | null | -0.000138 | 2,965.321589 | 102.06218 |
[
[
-3.82175207,
-2.2064895863905094,
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[
-3.8217520700000005,
2.206489586390509,
-11.6072814975
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[
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2.206489586390509,
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[
-3.82175207,
-2.2064895863905094,
-11.6072814975
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[
0,
0,
... | [
[
-3.821752070000001,
-6.619468759171529,
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],
[
-3.821752069999999,
6.619468759171529,
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],
[
0,
0,
-15.47637533
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] | [
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69,
25,
25,
81,
81,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm005091292> | P-31c | I-Mn-Tl-Tm | 0.018625 | null | null | 0.012935 | 4,712.118828 | 6.199785 |
[
[
2.07021908,
0,
2.710481563808995
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[
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2.07021908,
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[
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[
0,
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0
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[
2.07021908,
0,
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[
-1.2676435849278894e-16,
2... | [
[
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0,
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[
-2.5352871698557787e-16,
4.14043816,
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[
0,
0,
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] | [
66,
66,
13,
13,
13,
13,
14,
78,
78,
78
] | [
1,
1,
1
] | alex<agm004515454> | P-4m2 | Al-Dy-Pt-Si | 0.085029 | null | null | 0.00007 | 6,183.245329 | 125.032043 |
[
[
0,
0,
0
],
[
3.8859155051057974,
1.358726010226967,
1.3038704485597894
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[
1.6551868602256399,
-1.3587260102269663,
3.74976985
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[
2.2307286448801573,
2.7174520204539343,
5.05364029855979
],
[
0.6773271582444681,
0.8251133811834092,
4.9... | [
[
1.0796450755711215,
-5.434904040907868,
2.4458994014402102
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[
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0,
-2.4458994014402102
],
[
-1.0796450755711215,
5.434904040907868,
5.05364029855979
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] | [
11,
49,
49,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004786366> | I-42m | Cu-In-Na-Se | 0.032611 | null | null | -0.000007 | 1,845.190139 | 41.568321 |
[
[
6.611993319279596e-16,
6.316819066333041,
7.303969190575187e-16
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[
0,
0,
0
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[
5.526442708890111e-16,
9.475228599499564,
6.661338147750939e-16
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[
6.611993319279596e-16,
3.15840953316652,
5.083523141324874e-16
]
] | [
[
1.48888853244419,
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[
1.48888853244419,
4.211212710888695,
-2.5788305849999995
],
[
-2.9777770648883797,
4.211212710888695,
0
]
] | [
57,
69,
47,
46
] | [
1,
1,
1
] | alex<agm001352205> | F-43m | Ag-La-Pd-Tm | 0.071374 | null | null | 0.000016 | 3,747.508155 | 63.432716 |
[
[
-1.5959460936380412e-16,
2.606377765,
1.5959460936380412e-16
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[
0,
0,
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],
[
1.9578449999999998,
2.606377765,
2.6063777650000004
],
[
1.957845,
0,
1.198834306238325e-16
],
[
0,
0,
0
]
] | [
[
3.91569,
0,
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],
[
-3.1918921872760824e-16,
5.21275553,
3.1918921872760824e-16
],
[
0,
0,
5.21275553
]
] | [
20,
20,
81,
45,
6
] | [
1,
1,
1
] | alex<agm001619640> | P4/mmm | C-Ca-Rh-Tl | 0.09275 | null | null | 0.000007 | 5,702.6998 | 53.616474 |
[
[
2.40170369,
0,
1.4706193682294436e-16
],
[
-1.4722710493674534e-16,
2.40440109,
1.4722710493674534e-16
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[
0,
0,
2.40440109
],
[
2.40170369,
2.40440109,
2.4044010900000004
],
[
0,
0,
0
]
] | [
[
4.80340738,
0,
2.9412387364588873e-16
],
[
-2.944542098734907e-16,
4.80880218,
2.944542098734907e-16
],
[
0,
0,
4.80880218
]
] | [
58,
66,
66,
13,
7
] | [
1,
1,
1
] | alex<agm005014283> | P4/mmm | Al-Ce-Dy-N | 0.048807 | null | null | 0.006109 | 2,916.087984 | 93.841682 |
[
[
-1.8018262250000003,
-1.0402848560366773,
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[
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[
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0
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[
-1.8018262250000003,
-1.0402848560366773,
-1.5726326433588698
],
[
-1.8018262250000001,
1.04028485... | [
[
-1.8018262250000003,
-3.1208545681100315,
-4.4132014381320173e-16
],
[
-1.8018262249999994,
3.1208545681100315,
2.2066007190660086e-16
],
[
0,
0,
-6.08107641
]
] | [
4,
4,
30,
15,
15
] | [
1,
1,
1
] | alex<agm002138440> | P-3m1 | Be-P-Zn | 0.051435 | null | null | 0.000006 | 3,523.894615 | 122.074867 |
[
[
-1.0702821397679199e-16,
1.74790338,
2.34228107778444
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[
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0,
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[
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1.74790338,
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[
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0,
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[
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0,
0.778668589160532
],
[
... | [
[
3.49580676,
0,
2.1405642795358398e-16
],
[
-2.1405642795358398e-16,
3.49580676,
2.1405642795358398e-16
],
[
0,
0,
9.61217784
]
] | [
21,
21,
41,
41,
47,
47
] | [
1,
1,
1
] | alex<agm001038730> | P4/nmm | Ag-Nb-Sc | 0.060594 | null | null | 0.000255 | 4,764.948861 | 104.220154 |
[
[
0,
0,
0
],
[
2.7656009918176063,
3.1237002244048453,
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[
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[
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0,
4.291822435
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[
4.97164606125809,
1.0641452002130511,
6.071591162289683
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[
4.51707... | [
[
6.447047266563901,
0,
-0.5524868631490094
],
[
-0.32788331009976085,
6.6542662422173295,
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],
[
0,
0,
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]
] | [
58,
47,
47,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004913706> | P-1 | Ag-Ce-Cl-Pb | 0.0059 | null | null | -0.00003 | 1,812.719192 | 21.862017 |
[
[
1.6090689983995317,
5.064901972117591,
8.80958571456415
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[
1.5934966177183387e-8,
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[
1.5894584756730273e-8,
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3.5540456945641496
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[
1.6090689983591497,
5.466111071179693,
1.7405820890021997
]... | [
[
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0,
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[
-1.6090690157058838,
7.013306434372218,
4.4059879133374673e-16
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[
0,
0,
10.51108004
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] | [
20,
20,
20,
20,
73,
73,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm005162864> | Cmc2_1 | Ca-Cr-N-Ta | 0.063368 | null | null | -0.000027 | 3,228.599558 | 129.600098 |
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