pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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1,
1,
1
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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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25,
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83
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1,
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[
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1,
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[
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16,
16,
16,
16
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1,
1
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[
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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,
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[
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[
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35,
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35,
35
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1,
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[
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15
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1,
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] | alex<agm005021706> | I-4m2 | Fe-Ni-P-Tm | 0.047571 | null | null | 0.020233 | 2,911.965529 | 141.620041 |
[
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[
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34,
34,
34
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1,
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[
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[
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1,
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] | alex<agm004578109> | C2/m | Ba-Cu-H-Rb | 0.041285 | null | null | 0.000031 | 3,519.208709 | 19.485134 |
[
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[
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8
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1,
1
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[
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[
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78,
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74
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[
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53,
53,
53,
53,
53
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1,
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[
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1.310430469363979... | [
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45,
34,
34,
16,
16,
16
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1,
1
] | alex<agm004603756> | C2/m | Rh-S-Se-Tb | 0.095027 | null | null | 0.000156 | 3,186.01084 | 60.029556 |
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[
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[
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] | [
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30,
30,
49,
49
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1,
1,
1
] | alex<agm002359956> | I4/mmm | In-Pr-Zn | 0.018953 | null | null | -0.000106 | 2,283.062366 | 56.411892 |
[
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[
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3.9628197853684153,... | [
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37,
49,
80,
80,
17,
17,
17,
17
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1,
1,
1
] | alex<agm004562409> | I4/mmm | Cl-Hg-In-Rb | 0.076899 | null | null | -0.000033 | 3,271.963797 | 12.753123 |
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[
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1.0420257208337023,
1.503153986851073... | [
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33,
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15,
1,
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1,
1,
35,
35,
35,
35
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1,
1,
1
] | alex<agm004751268> | Cmc2_1 | As-Br-H-P | 0.04682 | null | null | 0.000015 | 5,872.442766 | 3.636826 |
[
[
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[
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[
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] | [
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29,
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78
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1,
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] | alex<agm001297816> | F-43m | Cu-Pd-Pt-Zn | 0 | null | null | -0.000001 | 6,612.059453 | 156.686798 |
[
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[
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[
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] | [
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59,
68,
30
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] | alex<agm005195041> | P4mm | Er-La-Pr-Zn | 0.029719 | null | null | 0.002167 | 2,946.841577 | 40.461288 |
[
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[
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59,
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33,
33,
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79
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[
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[
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34
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1,
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[
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1,
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78
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1,
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[
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49
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[
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[
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49
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[
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[
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2.02... | [
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[
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1.99289134... | [
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34
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[
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78
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[
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1,
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] | alex<agm004914255> | P-1 | Cl-Hg-In-Rb | 0.048271 | null | null | -0.000117 | 2,724.623874 | 7.748417 |
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[
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8.095... | [
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45
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8.514253... | [
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2.596190... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004947272> | P2_1/c | Bi-Fe-Ge-O | 0.0673 | null | null | 0.032229 | 4,314.725901 | 150.178284 |
[
[
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[
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[
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5.662411660795876
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[
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1.107627860795876,
3.44715593... | [
[
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0,
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[
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9.1095676,
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[
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28
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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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3.26911659,
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[
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0,
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] | [
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21,
80,
77
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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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6.719350208965712,
8.181644856... | [
[
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[
-6.0828186368209195e-16,
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[
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40,
40,
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45
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1,
1,
1
] | alex<agm005138526> | P4/mbm | B-Ca-Rh-Zr | 0.05519 | null | null | 0.000114 | 6,384.017062 | 149.689926 |
[
[
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[
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[
5.71269294,... | [
[
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[
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49,
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80,
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17,
17,
17,
17,
17,
17
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1,
1,
1
] | alex<agm005048373> | P2_1/m | Cl-Hg-In-Rb | 0.036653 | null | null | -0.000004 | 2,905.887695 | 6.643731 |
[
[
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[
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[
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[
4.95895630205642... | [
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[
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66,
22,
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34,
34,
34,
34,
34,
34,
34
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1,
1,
1
] | alex<agm005049010> | P2_1/m | Cs-Dy-Se-Ti | 0.013753 | null | null | 0.000008 | 3,000.80192 | 15.149097 |
[
[
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[
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[
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[
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[
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[
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28,
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16,
16,
16,
16,
16,
16
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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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[
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm004937217> | Pmmn | Nd-P-Pt-Sb | 0.022908 | null | null | 0.000196 | 7,518.566338 | 147.747757 |
[
[
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[
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... | [
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60,
72,
72,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm002304115> | C2/m | Hf-Nd-O | 0.099461 | null | null | 0.000001 | 2,479.928704 | 122.763054 |
[
[
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[
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[
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[
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[... | [
[
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[
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[
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52,
52,
52,
16,
16,
16,
16,
16,
16,
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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[
1.9244582500000005,
-5.849975884227735,
5.4122396... | [
[
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0,
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[
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[
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] | [
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62,
62,
62,
62,
62,
81,
81,
26
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1,
1,
1
] | alex<agm002372484> | P-62m | Fe-Sm-Tl | 0.086828 | null | null | 0.000401 | 4,047.393068 | 32.193054 |
[
[
0,
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0
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[
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[
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[
0,
9.072154351930692,
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] | [
[
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[
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0
]
] | [
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68,
30,
44
] | [
1,
1,
1
] | alex<agm001311191> | F-43m | Ce-Er-Ru-Zn | 0.073654 | null | null | -0.000136 | 3,979.49495 | 91.996712 |
[
[
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[
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[
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[
4.440892098500626e-16,
8.167727355848308,
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] | [
[
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[
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[
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] | [
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25,
46,
78
] | [
1,
1,
1
] | alex<agm001302660> | F-43m | Mg-Mn-Pd-Pt | 0.016277 | null | null | 0.070399 | 7,190.247218 | 121.317657 |
[
[
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[
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[
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[
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[
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2.05345137,
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[
2.05345137,
0,
2.28738627120532... | [
[
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[
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[
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0,
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] | [
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65,
4,
4,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm005172643> | P4/mmm | Be-La-Pd-Tb | 0.062068 | null | null | -0.000065 | 6,193.927577 | 122.185364 |
[
[
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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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49,
80,
80,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004786905> | P1 | Cl-Hg-In-Rb | 0.057062 | null | null | 0 | 2,958.273206 | 5.882084 |
[
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[
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[
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[
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[
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2.402831105,
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[
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0,
0.0059525... | [
[
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0,
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[
-2.942619421629948e-16,
4.80566221,
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[
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] | [
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40,
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41,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005081715> | P4_2nm | Cr-Nb-O-Zr | 0.048818 | null | null | 0.027421 | 3,962.210475 | 199.89679 |
[
[
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[
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[
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[
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2.03914981,
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[
2.039149... | [
[
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[
-2.4972382877984334e-16,
4.07829962,
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[
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] | [
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63,
47,
47,
16,
16,
8,
8
] | [
1,
1,
1
] | alex<agm002177578> | P4/nmm | Ag-Eu-O-S | 0.034638 | null | null | 0.079563 | 2,150.619981 | 57.056999 |
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