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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76
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1,
1
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[
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41,
26,
77
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1,
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[
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9,
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9
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1,
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[
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[
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77,
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44
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1,
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[
[
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67,
67,
76
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1,
1
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[
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35
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[
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67,
76
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1,
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[
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67,
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76
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1,
1
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[
[
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73,
23,
75,
1
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1,
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[
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[
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[
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53,
8,
8
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1,
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[
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[
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76,
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76,
76
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1,
1
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[
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48,
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1,
1
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[
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67,
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49,
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27,
6
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1,
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[
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13,
50,
1
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1,
1
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[
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[
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57,
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50,
50,
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45,
45,
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45
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1,
1,
1
] | alex<agm004528094> | P-4m2 | Dy-La-Rh-Sn | 0.072476 | null | null | 0.000325 | 4,327.380421 | 95.60714 |
[
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81,
49,
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35,
35,
35
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1,
1,
1
] | alex<agm005057231> | I4mm | Br-In-Rb-Tl | 0.068821 | null | null | -0.000008 | 5,904.14555 | 8.291044 |
[
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] | [
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69,
77,
53
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1,
1,
1
] | alex<agm005200850> | R3m | I-Ir-La-Tm | 0.090595 | null | null | 0.000015 | 5,283.611535 | 42.810669 |
[
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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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38,
81,
30,
30,
30,
30,
50,
50,
50
] | [
1,
1,
1
] | alex<agm004526748> | P-4m2 | Sn-Sr-Tl-Zn | 0.021632 | null | null | 0.000127 | 2,928.774 | 42.180092 |
[
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[
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[
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[
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] | [
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13,
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78
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1,
1
] | alex<agm001303077> | F-43m | Al-Be-Co-Pt | 0.060254 | null | null | 0.000108 | 6,887.376253 | 196.267487 |
[
[
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[
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] | [
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63,
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82
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1,
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] | alex<agm001407512> | F-43m | Eu-Hg-Pb-Pr | 0.06725 | null | null | 0.058866 | 2,715.563375 | 34.846973 |
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[
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[
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60,
31,
77
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1,
1,
1
] | alex<agm005207676> | Amm2 | Ga-Ir-La-Nd | 0.017803 | null | null | 0.000002 | 5,062.316984 | 84.347343 |
[
[
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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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67,
30,
47
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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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[
2.02292805,
0,
6.75... | [
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[
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67,
30,
14,
14,
14,
14,
46,
46,
46
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1,
1,
1
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[
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[
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67,
67,
67,
67,
67,
67,
67,
32,
32,
82,
82,
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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31,
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77
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1,
1,
1
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[
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[
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[
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2.... | [
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31,
31,
31,
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77
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1,
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[
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[
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5.6207984751447... | [
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49,
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35,
35,
35
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1,
1,
1
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[
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[
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52,
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52,
52,
52,
52
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1,
1,
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[
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[
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45,
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45
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[
[
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27,
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44
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1,
1,
1
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[
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[
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[
1.70875... | [
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67,
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32,
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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34,
34,
34,
34,
34,
34
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1,
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[
[
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24,
33,
33
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1,
1,
1
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[
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[
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[
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0.310978468602... | [
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[
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8,
8,
8,
8,
8
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1,
1
] | alex<agm004886716> | I-4m2 | Hf-O-Si-Tm | 0.072838 | null | null | 0.007159 | 2,084.196084 | 148.273041 |
[
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[
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] | [
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59,
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48
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1,
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] | alex<agm005183329> | P4mm | Ca-Cd-Pr-Zn | 0.036894 | null | null | 0.00273 | 2,138.600981 | 38.96244 |
[
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[
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[... | [
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] | [
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15
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] | alex<agm004818481> | P2/m | Hf-P-Sm-Y | 0.022974 | null | null | -0.000072 | 3,264.870483 | 76.623619 |
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17,
17,
17
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1,
1,
1
] | alex<agm005055065> | P2_1/m | Cl-Ga-In-Mn | 0.054716 | null | null | 0.02239 | 1,766.934183 | 7.736879 |
[
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[
6.34054010... | [
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17,
17,
17,
17,
17
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1,
1,
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] | alex<agm004915287> | P-1 | Ba-Cl-Re-Tl | 0.06111 | null | null | 0.00732 | 3,949.854251 | 12.311574 |
[
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[
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[
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24,
24,
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1,
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] | alex<agm004947126> | R3 | Cr-Ge-O-Zn | 0.074198 | null | null | 0.058375 | 2,179.223021 | 161.504181 |
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[
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] | [
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16
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1,
1,
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] | alex<agm004559704> | C2/m | Cu-Ir-K-S | 0.073111 | null | null | -0.000001 | 5,004.298912 | 39.284382 |
[
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[
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48,
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[
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[... | [
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[
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35
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1,
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[
... | [
[
-2.125994061488872,
4.024976693333852,
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],
[
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0,
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[
0,
0,
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] | [
37,
30,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm005098490> | Amm2 | Fe-H-Rb-Zn | 0 | null | null | 0.009662 | 3,460.04582 | 30.448181 |
[
[
-3.3518522921672766,
-2.0562383452847754,
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[
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0,
0
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[
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-3.0734622511813035,
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[
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-1.0390144393882472,
-2.7082580341808926
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[
-2.5397956184545727,
-1.5580713... | [
[
-2.090425545380172,
-4.112476690569551,
-1.4124131085704394
],
[
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0,
-1.4124131085704394
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[
0,
0,
-8.24024293
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] | [
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67,
68,
68,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm004791995> | R-3m | Ce-Er-Ho-Ru | 0 | null | null | -0.000058 | 4,997.765751 | 137.180054 |
[
[
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[
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[
-1.1798010901878017e-16,
1.9267613993017825,
5.649017526178087
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[
-3.1393285148000145e-16,
5.1269125383510366,
-0.09686310155796417
... | [
[
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0,
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[
-4.3191296049878162e-16,
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-2.3579885053798777
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[
0,
0,
7.91014293
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] | [
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59,
59,
59,
27,
79,
17,
17
] | [
1,
1,
1
] | alex<agm004837042> | P2/m | Au-Cl-Co-Pr | 0.082068 | null | null | 0.00071 | 2,481.592335 | 52.091698 |
[
[
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[
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[
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[
3.4961122543428997,
-4.9830883186330945,
-5.993400488245202
... | [
[
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[
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[
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0,
-6.20652826
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] | [
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37,
11,
41,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002231308> | I4mm | F-Na-Nb-O-Rb | 0 | null | null | 0.005877 | 5,040.360963 | 40.823082 |
[
[
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0,
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[
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2.24797048,
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[
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[
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[
2.24797048,
0,
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[
-1.3764849264548698e-16,
2.247... | [
[
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0,
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[
-2.7529698529097396e-16,
4.49594096,
2.7529698529097396e-16
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[
0,
0,
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] | [
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38,
81,
30,
30,
30,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm004532479> | P-4m2 | Ga-Sr-Tl-Zn | 0.045162 | null | null | 0.000111 | 3,225.460528 | 49.682163 |
[
[
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0,
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[
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2.27103497,
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[
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[
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[
0,
0,
0
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[
2.27103497,
0,
7.0... | [
[
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0,
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[
-2.7812157067622053e-16,
4.54206994,
2.7812157067622053e-16
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[
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0,
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] | [
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38,
81,
30,
30,
30,
30,
31,
31,
31
] | [
1,
1,
1
] | alex<agm004532480> | P-4m2 | Ga-Sr-Tl-Zn | 0.034486 | null | null | 0.000048 | 3,232.184242 | 45.190639 |
[
[
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[
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[
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[
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0,
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[
-2.8789764550000005,
-1.662177831284845,
-1.250204166309756
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[
-2.8... | [
[
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[
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[
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0,
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] | [
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81,
81,
80,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm004678506> | P-3m1 | H-Hg-Pd-Tl | 0.087226 | null | null | -0.000278 | 6,925.998037 | 94.571823 |
[
[
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0,
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[
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[
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0,
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[
1.5601630289193331,
2.247321575,
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]
] | [
[
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0,
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[
-2.7521751734785384e-16,
4.49464315,
2.7521751734785384e-16
],
[
0,
0,
5.50705993
]
] | [
59,
68,
28,
78
] | [
1,
1,
1
] | alex<agm005205501> | Amm2 | Er-Ni-Pr-Pt | 0.024825 | null | null | 0.00008 | 5,015.839415 | 109.10482 |
[
[
0,
0,
0
],
[
-2.4153582128691853,
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[
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[
-0.8012298958029674,
-0.48193786130527233,
-5.56060130093908
],
[
-3.6479773342429382,
-2.1942496201... | [
[
-1.9348122960526424,
-3.6470817941996105,
-1.0338612736535413
],
[
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0,
-1.0338612736535413
],
[
0,
0,
-8.76015663
]
] | [
67,
31,
31,
31,
31,
77,
77,
44
] | [
1,
1,
1
] | alex<agm004791700> | R-3m | Ga-Ho-Ir-Ru | 0.05759 | null | null | -0.000175 | 5,754.801168 | 155.131271 |
[
[
-0.6243253740316853,
-3.092186759161571,
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[
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-6.312143476155935,
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[
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0,
-0.5425665958427625
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[
2.6020234298926144,
-4.702165117658753,
0.5138647933683528
],
[
-0.3... | [
[
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0,
-1.085133191685525
],
[
0.48594488707638267,
-9.404330235317506,
2.1128627784222305
],
[
-4.718101972708847,
0,
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] | [
37,
37,
81,
49,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004597208> | C2/m | Br-In-Rb-Tl | 0.011822 | null | null | 0.000003 | 5,296.076608 | 21.757095 |
[
[
-1.0269120575199325e-16,
1.6770746606040348,
6.422035890604035
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[
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3.067886569395966
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[
-1.878538733678962e-16,
3.0678865693959656,
1.6770746606040348
],
[
-3.9323628487188266e-16,
6.422035890604035,
7.812847... | [
[
3.02429124,
0,
1.85184429337769e-16
],
[
-5.810901582397789e-16,
9.48992246,
5.810901582397789e-16
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[
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0,
9.48992246
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] | [
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73,
73,
73,
50,
50,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm005133956> | P4/mbm | B-Ru-Sn-Ta | 0 | null | null | 0.000094 | 5,967.856662 | 245.611008 |
[
[
0,
0,
0
],
[
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-0.8794188434358362,
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[
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-2.145020530014818
],
[
2.5223914745257403,
1.7588376868716724,
-2.963718159776363e-11
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] | [
[
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[
2.4528389348501594,
-3.517675373743345,
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],
[
0,
0,
-4.29004106
]
] | [
3,
29,
28,
50
] | [
1,
1,
1
] | alex<agm005184052> | F-43m | Cu-Li-Ni-Sn | 0.04282 | null | null | -0.000003 | 1,623.488848 | 94.984123 |
[
[
0.4876984587603757,
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[
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[
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2.1981442306646355
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[
0.08967037895977079,
4.883083956734716,
3.3469735193353656
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[
... | [
[
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0,
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[
-1.736805028186569,
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[
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0,
11.0902355
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] | [
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81,
81,
81,
23,
23,
1,
1,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004970603> | P2_1/c | Cl-H-Tl-V | 0.004869 | null | null | 0.007005 | 4,683.43064 | 11.075382 |
[
[
1.4061408046737056,
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3.17912704
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[
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[
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[
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-1.125024687164073,
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[
1... | [
[
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[
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0,
-2.080711559109921
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[
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4.613356654524879,
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] | [
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37,
1,
1,
1,
1,
1,
1,
45,
79
] | [
1,
1,
1
] | alex<agm004930367> | I4/mmm | Au-H-Rb-Rh | 0.054973 | null | null | 0.000008 | 4,345.350137 | 39.029438 |
[
[
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[
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[
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[
-3.175668542734303,
-1.9431770837323994,
-3.79240096866900... | [
[
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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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66,
32,
16
] | [
1,
1,
1
] | alex<agm005212645> | R3m | Dy-Ge-Pr-S | 0.062296 | null | null | 0.000003 | 2,721.417028 | 70.88401 |
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