pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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35
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7
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1,
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42
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1,
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53
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77,
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7
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] | alex<agm004871990> | I-42m | Al-Cu-Ge-Te | 0.058329 | null | null | -0.000067 | 3,875.380642 | 47.762383 |
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] | alex<agm004647201> | C2/m | I-Ni-Sm-Zn | 0.095856 | null | null | 0.002754 | 3,359.883413 | 32.636253 |
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] | alex<agm001334807> | F-43m | Ce-Ho-Sn-Zn | 0.090276 | null | null | 0.008215 | 2,575.523326 | 58.396572 |
[
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[
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52,
52,
52,
52,
52
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1,
1,
1
] | alex<agm005031475> | P2_1/m | Ge-In-K-Te | 0.091057 | null | null | -0.00002 | 4,143.51958 | 13.418704 |
[
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[
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[
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83
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1,
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[
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[
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53,
53,
53,
53,
53,
53
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1,
1,
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[
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[
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58,
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49,
49,
47,
47,
44,
44
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1,
1,
1
] | alex<agm005001266> | P2_1/m | Ag-Ce-In-Ru | 0.098982 | null | null | 0.003986 | 3,407.236565 | 81.363426 |
[
[
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50,
8,
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8,
8,
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8
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1,
1,
1
] | alex<agm004948388> | R3 | Cd-Ho-O-Sn | 0.042807 | null | null | 0.000005 | 2,141.070779 | 116.673515 |
[
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24,
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7,
7,
7,
7,
7,
7
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1,
1,
1
] | alex<agm005162873> | Cmc2_1 | Cr-La-N-Ta | 0.044083 | null | null | 0.012785 | 3,405.654159 | 136.247223 |
[
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[
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[
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[
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] | [
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20,
47,
47,
15,
15
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1,
1,
1
] | alex<agm004744634> | P-3m1 | Ag-Ba-Ca-P | 0.016229 | null | null | 0.00003 | 2,184.040041 | 51.287365 |
[
[
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44
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1,
1,
1
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[
[
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[
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41,
44,
45
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1,
1,
1
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[
[
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[
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... | [
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8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004703523> | Im-3m | Ag-Ba-O-Zr | 0.02948 | null | null | 0.000061 | 1,978.879895 | 137.22818 |
[
[
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[
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47,
46,
78
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1,
1,
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] | alex<agm005193025> | P4mm | Ag-Be-Pd-Pt | 0.016351 | null | null | -0.000062 | 6,725.128205 | 159.042969 |
[
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[... | [
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78,
78,
78,
78,
78,
78
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1,
1,
1
] | alex<agm004675660> | P-3m1 | B-Pt-Sm-Zn | 0.072446 | null | null | -0.000024 | 7,647.892707 | 140.051926 |
[
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[
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62,
30,
5,
78,
78,
78,
78,
78,
78
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1,
1,
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[
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[
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[
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] | [
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68,
81,
29
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1,
1,
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] | alex<agm001344308> | F-43m | Cu-Er-Ho-Tl | 0.063736 | null | null | -0.000013 | 4,088.520603 | 49.467255 |
[
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[
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] | [
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13,
81,
47,
47
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1,
1,
1
] | alex<agm004799737> | R-3m | Ag-Al-Pr-Tl | 0.026127 | null | null | 0.003659 | 3,368.607457 | 58.177444 |
[
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[
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[
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31,
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83,
83,
83,
83,
82,
82
] | [
1,
1,
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] | alex<agm004755749> | Ibam | Bi-Ga-K-Pb | 0.045088 | null | null | -0.000024 | 4,625.927678 | 12.581147 |
[
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48,
47,
47,
7,
7
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1,
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] | alex<agm004970214> | P2_1/c | Ag-Ba-Cd-N | 0.060789 | null | null | 0.000194 | 2,003.487122 | 16.738537 |
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[
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] | [
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51
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1,
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] | alex<agm005212447> | R3m | K-Li-Sb-Tl | 0.017356 | null | null | 0.000013 | 5,516.473392 | 17.411325 |
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[
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1.1167902087766937,
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81,
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51,
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51
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] | alex<agm002343043> | Ibam | K-Li-Sb-Tl | 0.011929 | null | null | 0.000015 | 5,156.503319 | 21.921324 |
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[
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0.88294414939... | [
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] | [
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46,
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46,
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46
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1,
1,
1
] | alex<agm003507020> | P-3m1 | Ce-Pd-Sb | 0.083997 | null | null | 0.005428 | 6,142.036997 | 108.798225 |
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[
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1,
1
] | alex<agm004898622> | P-1 | Ge-I-K-La | 0.085629 | null | null | -0.000038 | 4,378.926294 | 5.409734 |
[
[
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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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] | [
25,
25,
30,
30,
51,
51
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1,
1,
1
] | alex<agm001044826> | P4/nmm | Mn-Sb-Zn | 0 | null | null | 0.045993 | 2,631.685422 | 82.596184 |
[
[
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[
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[
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[
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... | [
[
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[
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[
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0,
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58,
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58,
58,
58,
58,
58,
50,
50,
83,
83,
8,
8
] | [
1,
1,
1
] | alex<agm005056794> | Cmcm | Bi-Ce-O-Sn | 0.082198 | null | null | 0.018234 | 3,527.33849 | 78.02636 |
[
[
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0
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[
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[
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-0.9104743177169965... | [
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[
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] | [
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27,
15,
15,
76
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1,
1,
1
] | alex<agm005022629> | I-4m2 | Co-Na-Os-P | 0.00999 | null | null | -0.000004 | 6,637.643348 | 128.273407 |
[
[
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[
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[
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[
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] | [
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59,
59,
59,
29,
34,
16,
16
] | [
1,
1,
1
] | alex<agm004871615> | I-4m2 | Cu-Pr-S-Se | 0.081583 | null | null | 0.000603 | 2,670.150647 | 76.96904 |
[
[
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[
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[
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[
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5.485952411... | [
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0,
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[
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[
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] | [
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62,
62,
31,
31,
31,
32,
32,
44
] | [
1,
1,
1
] | alex<agm002338226> | P-62m | Ga-Ge-Ru-Sm | 0.051478 | null | null | 0.000022 | 3,177.105975 | 85.227905 |
[
[
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[
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[
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[
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... | [
[
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[
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0,
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[
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11,
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50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004687428> | R-3m | Na-S-Sn-V | 0 | null | null | 0.004577 | 1,411.505697 | 32.329941 |
[
[
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[
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[
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[
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[
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] | [
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[
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[
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0,
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] | [
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48,
48,
50,
45
] | [
1,
1,
1
] | alex<agm001613000> | P4/mmm | Cd-Cs-Rh-Sn | 0.054984 | null | null | 0.000044 | 3,629.769387 | 47.6147 |
[
[
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[
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[
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[
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[
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1... | [
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[
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[
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0
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] | [
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55,
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58,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1112787 | Fm-3m | Br-Ce-Cs-K | 0.007335 | 0.314 | null | 0.002231 | 6,077.952536 | 7.040286 |
[
[
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[
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[
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[
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[
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1.9749396871... | [
[
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[
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[
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47,
82,
82,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005089707> | P-31c | Ag-Cl-Cr-Pb | 0.04196 | null | null | 0.012965 | 1,821.781193 | 13.764602 |
[
[
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0,
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[
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[
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[
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... | [
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[
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[
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] | [
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65,
14,
14,
14,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm004514327> | P-4m2 | Pt-Si-Sn-Tb | 0.061273 | null | null | 0.000083 | 6,425.521045 | 141.931763 |
[
[
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[
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[
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[
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2.190536375,
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[
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0,
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[
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4.38107275,
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[
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0,
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] | [
80,
51,
79,
9,
9
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1,
1,
1
] | alex<agm001662603> | P4/mmm | Au-F-Hg-Sb | 0.096341 | null | null | 0.000033 | 2,314.272069 | 37.308353 |
[
[
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[
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[
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[
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[
-2.525100385254593,
-1.5393706201... | [
[
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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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21,
21,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm004790723> | R-3m | Al-Pt-Sc-Tm | 0.051209 | null | null | 0.000037 | 7,556.38122 | 136.07074 |
[
[
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-1.7191579314017624,
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[
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[
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[
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-2.757640507018156,
-3.2540770975482163
... | [
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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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62,
62,
62,
49,
47,
47,
78
] | [
1,
1,
1
] | alex<agm004790012> | R-3m | Ag-In-Pt-Sm | 0.025379 | null | null | 0.000151 | 3,701.069384 | 61.94228 |
[
[
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[
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[
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[
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] | [
[
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[
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0,
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[
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0,
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]
] | [
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63,
51,
52
] | [
1,
1,
1
] | alex<agm001948692> | R-3m | Eu-Sb-Te | 0.049408 | null | null | 0.095328 | 3,581.138214 | 34.6273 |
[
[
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[
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[
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[
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9.278072385058232,
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] | [
[
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[
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4.123587726692548,
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[
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4.123587726692548,
0
]
] | [
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65,
29,
79
] | [
1,
1,
1
] | alex<agm001342540> | F-43m | Au-Ca-Cu-Tb | 0.072345 | null | null | 0.000019 | 1,839.046525 | 52.941517 |
[
[
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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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1.97799231,
5.052111021011834
]
] | [
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0,
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[
-2.4223419511795795e-16,
3.95598462,
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[
0,
0,
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] | [
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12,
15,
1,
1
] | [
1,
1,
1
] | alex<agm005005169> | P4mm | H-Mg-P-Pr | 0.083105 | null | null | 0.000003 | 3,093.651568 | 47.983761 |
[
[
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[
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[
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[
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[
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[
-2.... | [
[
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[
-2.6041066249999996,
4.510444982826714,
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[
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0,
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] | [
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25,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005080777> | P-31c | Mn-O-Os-Sc | 0.083982 | null | null | 0.055964 | 5,387.649854 | 173.746887 |
[
[
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[
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[
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[
4.901026... | [
[
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0,
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[
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[
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] | [
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19,
19,
58,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004908930> | P2/m | Br-Ce-Cs-K | 0.058351 | null | null | 0.000182 | 6,265.342325 | 7.433277 |
[
[
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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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0,
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] | [
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40,
21,
49
] | [
1,
1,
1
] | alex<agm005214995> | Pmmm | In-Sc-Tm-Zr | 0.055689 | null | null | 0.000607 | 2,840.497291 | 74.558838 |
[
[
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[
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[
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[
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[
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[
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0,
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] | [
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28,
46,
46,
46,
46,
46,
46,
78,
78,
74,
74
] | [
1,
1,
1
] | alex<agm005023922> | Cmcm | Ni-Pd-Pt-W | 0.08822 | null | null | 0.007686 | 6,880.766291 | 209.767044 |
[
[
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0
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[
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[
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[
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2.07197988,
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[
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4.14395976,
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[
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0,
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] | [
12,
80,
45,
79
] | [
1,
1,
1
] | alex<agm005214899> | Pmmm | Au-Hg-Mg-Rh | 0.049112 | null | null | 0.000013 | 3,152.240616 | 102.695885 |
[
[
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[
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[
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[
3.230... | [
[
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0,
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[
-3.69950319832526e-16,
6.041747221976162,
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[
0,
0,
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] | [
67,
67,
67,
67,
67,
67,
67,
67,
81,
81,
82,
82,
8,
8
] | [
1,
1,
1
] | alex<agm005057067> | Cmcm | Ho-O-Pb-Tl | 0.067196 | null | null | 0.000691 | 3,453.11632 | 55.415421 |
[
[
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2.480109855,
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[
0,
0,
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[
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[
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0,
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[
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0,
0
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] | [
[
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0,
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[
-3.037258595459556e-16,
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[
0,
0,
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] | [
67,
67,
47,
44,
6
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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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-3.... | [
[
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0,
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[
-3.353432622888605,
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[
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0,
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37,
37,
37,
72,
72,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004767241> | Fddd | Ge-Hf-Rb-Se | 0.092411 | null | null | 0.000008 | 3,019.084826 | 9.876333 |
[
[
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[
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[
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[
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1.3596848199209746,
6.823636812802456
... | [
[
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0,
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[
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9.25498619,
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[
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0,
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] | [
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37,
37,
37,
38,
38,
30,
30,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002246736> | Pmc2_1 | Rb-Sb-Sr-Zn | 0.045416 | null | null | -0.000061 | 3,948.510145 | 18.748545 |
[
[
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[
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[
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[
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-2.2240008357906156,
-5.10918302912818... | [
[
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0,
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[
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[
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] | [
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37,
37,
37,
38,
38,
30,
30,
51,
51,
51,
51
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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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[
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4.... | [
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0,
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[
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[
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31,
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8,
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8,
8,
8,
8
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1,
1,
1
] | alex<agm005050035> | P2_1/m | Bi-Cs-Ga-O | 0.090906 | null | null | 0.001822 | 4,658.867857 | 45.351078 |
[
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[
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[
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[
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[
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55,
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35,
35,
35,
35,
35,
35,
35,
35
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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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[
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[
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81,
24,
24,
32,
16,
16,
16,
16,
16,
16
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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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[
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0,
... | [
[
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[
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[
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] | [
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20,
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30,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
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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... | [
[
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[
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4.16268668,
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[
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0,
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] | [
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58,
39,
32,
32,
32,
45,
45,
45,
45
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1,
1,
1
] | alex<agm004508571> | P-4m2 | Ce-Ge-Rh-Y | 0.089943 | null | null | 0.008037 | 4,813.252625 | 117.439758 |
[
[
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[
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[
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[
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-7.39318920... | [
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0,
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[
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[
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0,
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] | [
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19,
11,
49,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004559587> | C2/m | In-K-Na-Se | 0.082941 | null | null | 0.000019 | 2,526.63288 | 18.006163 |
[
[
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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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[
1.97964344,
... | [
[
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[
-2.4243640022490553e-16,
3.95928688,
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[
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] | [
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66,
25,
31,
31,
31,
31,
28,
28,
28
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1,
1,
1
] | alex<agm004531122> | P-4m2 | Dy-Ga-Mn-Ni | 0.058463 | null | null | 0.016909 | 2,276.177101 | 105.242584 |
[
[
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[
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[
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[
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] | [
[
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[
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[
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0
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] | [
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50,
78,
45
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1,
1,
1
] | alex<agm001297530> | F-43m | Mn-Pt-Rh-Sn | 0.078003 | null | null | 0.064889 | 6,121.931792 | 159.04866 |
[
[
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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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59,
13,
13,
5,
5,
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77,
77,
77
] | [
1,
1,
1
] | alex<agm005008838> | Cmcm | Al-B-Ir-Pr | 0.059979 | null | null | 0.000062 | 7,074.275962 | 139.915833 |
[
[
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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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59,
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77
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1,
1,
1
] | alex<agm005206249> | Amm2 | Ir-La-Pr-Si | 0.018127 | null | null | 0.000048 | 5,288.138915 | 86.729065 |
[
[
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[
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[
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[
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-3.4685863560458334,
-6.185435609534611... | [
[
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[
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0,
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[
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] | [
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69,
16,
16,
8,
8,
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8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | alex<agm005047066> | C2/m | F-O-S-Tm | 0.026922 | null | null | -0.000032 | 2,169.957193 | 52.491741 |
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