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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17
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1,
1
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[
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62,
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49
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1,
1
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[
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[
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[
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45
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50
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[
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[
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[
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[
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16,
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[
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1,
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1,
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78
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1,
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1.288639... | [
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44
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1,
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8.1687334... | [
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46
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1,
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[
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[
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[
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[
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[
-1.5668999612671,
-4.144256786252882,
-3.949754762399564
],
[
-5.323845809035511,
4.144256786252883,
-3.368343103339629
... | [
[
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0,
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[
-1.1145036682659648,
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[
1.1145036682659648,
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37,
37,
37,
11,
11,
21,
21,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm004755832> | Ibam | Bi-Na-Rb-Sc | 0 | null | null | 0.000015 | 5,704.833773 | 15.127283 |
[
[
-4.184309845,
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[
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[
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[
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[
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2.4158124153835505,
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[
-4.18... | [
[
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[
-4.184309844999999,
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5.124301658320007e-16
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[
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0,
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] | [
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55,
55,
81,
47,
47,
17,
17,
17,
17,
17,
17
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1,
1,
1
] | alex<agm004666653> | P-3m1 | Ag-Cl-Cs-Tl | 0.087389 | null | null | 0.000059 | 4,209.083877 | 5.867262 |
[
[
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[
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[
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2.8663985590964063
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[
1.6626725813401724,
5.045627943484158,
1.9645196079915328... | [
[
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0,
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[
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[
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65,
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65,
23,
23,
75,
75,
7,
7,
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7,
7,
7,
7,
7,
7,
7
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1,
1,
1
] | alex<agm005163809> | Cmc2_1 | N-Re-Tb-V | 0.049597 | null | null | 0.001036 | 2,892.709645 | 191.635696 |
[
[
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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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[
1.5296864551674758,
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[
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0
]
] | [
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47,
80,
82
] | [
1,
1,
1
] | alex<agm001354262> | F-43m | Ag-Eu-Hg-Pb | 0.037525 | null | null | 0.064744 | 2,421.868057 | 46.049351 |
[
[
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[
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[
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[
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[
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-1.5972269414... | [
[
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[
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0,
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[
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] | [
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48,
48,
47,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm004793981> | R-3m | Ag-Au-Cd-Pr | 0.058749 | null | null | 0.000007 | 1,322.244554 | 80.572914 |
[
[
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[
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[
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[
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-2.843479079789633,
-3.168417938152696... | [
[
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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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59,
59,
59,
48,
47,
79,
79
] | [
1,
1,
1
] | alex<agm004793982> | R-3m | Ag-Au-Cd-Pr | 0.035073 | null | null | 0.00015 | 2,070.172261 | 58.568611 |
[
[
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0,
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[
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2.02187619,
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[
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[
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[
2.02187619,
0,
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[
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2... | [
[
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0,
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[
-2.4760842043557456e-16,
4.04375238,
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[
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] | [
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58,
22,
15,
15,
15,
77,
77,
77,
77
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1,
1,
1
] | alex<agm004514083> | P-4m2 | Ce-Ir-P-Ti | 0.069153 | null | null | 0.000731 | 7,072.852013 | 168.856995 |
[
[
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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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59,
59,
59,
59,
59,
59,
59,
81,
81,
50,
50,
8,
8
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1,
1,
1
] | alex<agm005056755> | Cmcm | O-Pr-Sn-Tl | 0.062354 | null | null | 0.004258 | 3,626.451217 | 62.869976 |
[
[
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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,
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] | [
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62,
62,
62,
62,
62,
30,
28,
28,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004597003> | C2/m | Br-Ni-Sm-Zn | 0.093064 | null | null | 0.000237 | 3,586.609488 | 30.073847 |
[
[
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[
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[
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[
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[
0.29320599549906573,
0.68629589640... | [
[
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[
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0,
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[
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] | [
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56,
39,
81,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004892329> | I-4m2 | Ba-F-Tl-Y | 0.03847 | null | null | -0.000011 | 3,360.507877 | 44.876801 |
[
[
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[
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[
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5.066616465,
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[
3.709334055838399,
1.688872155,
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[
3.1013163880190167,
... | [
[
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0,
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[
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6.75548862,
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[
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] | [
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69,
69,
69,
69,
69,
69,
69,
83,
83,
82,
82,
6,
6
] | [
1,
1,
1
] | alex<agm005058179> | Cmcm | Bi-C-Pb-Tm | 0.020944 | null | null | 0.000211 | 3,376.698622 | 60.694355 |
[
[
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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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3.9680792657478645,
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]
] | [
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66,
12,
30
] | [
1,
1,
1
] | alex<agm001367261> | F-43m | Dy-Li-Mg-Zn | 0.028263 | null | null | 0.000015 | 2,582.747005 | 43.851547 |
[
[
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[
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[
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[
0.036325344154184765,
0.0281432060510124,
0.08270176894705725... | [
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0,
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[
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[
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] | [
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81,
47,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004961259> | R3 | Ag-Cl-Cs-Tl | 0.042098 | null | null | -0.000087 | 3,587.40671 | 20.024641 |
[
[
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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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[
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] | [
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13,
13,
13,
13,
13,
27,
27
] | [
1,
1,
1
] | alex<agm002196389> | Immm | Al-Co-Sr | 0.061298 | null | null | 0.000096 | 2,103.464724 | 81.462334 |
[
[
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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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4,
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82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003500695> | C2/c | Be-Cl-Pb | 0.041533 | null | null | 0.000036 | 1,744.828815 | 5.729827 |
[
[
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[
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[
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[
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4.93975290011171,
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],
[
1.63... | [
[
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0,
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[
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11.27908248,
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[
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] | [
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21,
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21,
21,
21,
21,
21,
49,
49,
49,
49,
76,
76,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm005143146> | P4/mbm | In-Os-Pd-Sc | 0.070747 | null | null | 0.000133 | 5,719.738324 | 87.006065 |
[
[
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[
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[
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[
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[
-1.6927475830866114,
-1.03239084711... | [
[
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[
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0,
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[
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] | [
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4,
4,
24,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004895681> | R-3 | Be-Cl-Cr-Cs | 0.061125 | null | null | 0.009375 | 3,099.682331 | 8.118057 |
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