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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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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53
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45
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1,
1
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[
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32
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[
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48
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30,
30,
29,
29,
29,
29,
5,
5,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm005131635> | P4/mbm | B-Cu-Pt-Zn | 0.0741 | null | null | -0.000021 | 7,763.049423 | 180.662155 |
[
[
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0.9232894827608896,
5.349506579667805
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[
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4.461149950125094,
3.9404683604511175
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[
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[
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3.334497674354912,
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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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] | [
65,
65,
32,
32,
44,
44,
6
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1,
1,
1
] | alex<agm002330575> | C2/m | C-Ge-Ru-Tb | 0 | null | null | 0.000048 | 4,258.93066 | 116.024109 |
[
[
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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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26,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005097482> | P1 | F-Fe-K-Sb | 0.060415 | null | null | 0.025672 | 2,856.602149 | 25.66947 |
[
[
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[
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[
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[
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[
3.1062... | [
[
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0,
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[
-5.52719990850351e-16,
9.026602465873037,
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[
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0,
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] | [
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19,
29,
29,
83,
83,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005025169> | P2_1/m | Bi-Cu-K-Se | 0.04156 | null | null | 0.000074 | 3,793.552106 | 18.441883 |
[
[
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[
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[
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[
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6.102730028835814
... | [
[
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0,
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[
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[
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66,
66,
31,
31,
31,
14,
14,
76
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1,
1,
1
] | alex<agm002382799> | P-62m | Dy-Ga-Os-Si | 0.064698 | null | null | 0.000064 | 3,919.046412 | 93.701195 |
[
[
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0,
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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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67,
67,
72,
33,
33,
33,
33
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1,
1,
1
] | alex<agm004838300> | P2/m | As-Hf-Ho-Sm | 0.025103 | null | null | -0.000124 | 3,288.306884 | 70.64682 |
[
[
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[
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[
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[
2.037... | [
[
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[
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[
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] | [
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62,
67,
72,
33,
33,
33,
33
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1,
1,
1
] | alex<agm004838299> | P2/m | As-Hf-Ho-Sm | 0.019971 | null | null | -0.000117 | 3,291.21387 | 68.381409 |
[
[
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[
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[
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[
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[
3.4... | [
[
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[
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[
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0,
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] | [
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67,
81,
81,
81,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004634854> | C2/m | Cd-Ho-Se-Tl | 0.055231 | null | null | -0.000129 | 3,959.190244 | 30.25775 |
[
[
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[
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[
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[
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[
-4.582620665501812,
-1.302102942167... | [
[
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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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64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002363055> | Fm-3m | F-Gd-Sm | 0.039284 | null | null | 0.038569 | 2,667.399219 | 27.102972 |
[
[
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[
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[
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[
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[
3.73... | [
[
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0,
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[
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[
4.1241634737551846e-16,
-6.7352700821601585,
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] | [
72,
72,
72,
72,
72,
72,
51,
51,
79
] | [
1,
1,
1
] | alex<agm002238168> | P-62m | Au-Hf-Sb | 0.031391 | null | null | -0.000048 | 2,520.386135 | 124.287331 |
[
[
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[
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[
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[
2.64641278,
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[
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0,
0
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] | [
[
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[
-3.2409209402496484e-16,
5.29282556,
3.2409209402496484e-16
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[
0,
0,
5.29282556
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] | [
57,
57,
57,
60,
9
] | [
1,
1,
1
] | alex<agm001104449> | Pm-3m | F-La-Nd | 0.08888 | null | null | -0.000043 | 3,047.586709 | 60.412228 |
[
[
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[
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[
-1.2481049011198816e-16,
2.0383099878085025,
6.8457357494275... | [
[
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0,
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[
-4.68577463994043e-16,
7.65245072,
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[
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0,
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] | [
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20,
20,
20,
83,
83,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm004929510> | Pmmn | B-Bi-Ca-Pd | 0.08677 | null | null | -0.000135 | 6,930.340255 | 75.173706 |
[
[
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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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] | [
21,
21,
25,
25,
23,
23,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm004992743> | C2/m | C-Mn-Sc-V | 0.095319 | null | null | 0.00074 | 2,781.714674 | 178.889328 |
[
[
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[
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[
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[
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[
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2.216928824039304,
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[
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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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56,
68,
68,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005092081> | P-31c | Ba-Cl-Cs-Er | 0.016829 | null | null | 0.000098 | 3,000.363507 | 12.38693 |
[
[
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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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23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004497361> | R-3m | F-Li-Rb-V | 0 | null | null | 0.020742 | 3,430.109738 | 30.98971 |
[
[
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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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[
1.665781... | [
[
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[
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[
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] | [
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56,
56,
68,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004915962> | P2/m | Ba-Cl-Cs-Er | 0.070329 | null | null | 0.000029 | 2,764.397085 | 10.710155 |
[
[
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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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67,
12,
13
] | [
1,
1,
1
] | alex<agm001400895> | F-43m | Al-Ce-Ho-Mg | 0.058334 | null | null | 0.002495 | 2,763.645302 | 53.799496 |
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