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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] | [
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29,
50,
77
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1,
1,
1
] | alex<agm005184058> | I-4m2 | Cu-Ir-Mg-Sn | 0.086242 | null | null | 0.000064 | 5,132.13417 | 119.262253 |
[
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[
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0... | [
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35,
35,
35,
35,
35,
35
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1,
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[
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8
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1,
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[
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59,
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14,
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53,
53
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1,
1
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[
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1,
1
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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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3.20752999248... | [
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8,
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8,
8,
8,
8
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1,
1,
1
] | alex<agm005075474> | P4_2nm | Cd-Nb-O-Pt | 0.064784 | null | null | 0.006647 | 5,614.394657 | 147.823441 |
[
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[
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3.50839070... | [
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44,
44,
44
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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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29,
42
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1,
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[
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1,
44,
44
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1,
1,
1
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[
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[
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[
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17
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1,
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[
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[
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[
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47,
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46
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1,
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[
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[
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80,
32,
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16,
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16
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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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] | alex<agm004481902> | Fm-3m | Au-Br-P-Rb | 0.090982 | null | null | 0.000016 | 5,338.235596 | 14.073913 |
[
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[
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[
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[
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[
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] | [
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60,
28,
28,
28,
28,
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51,
51,
51
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1,
1
] | alex<agm004532078> | P-4m2 | Bi-Nd-Ni-Sb | 0.01785 | null | null | 0.000059 | 3,409.78025 | 85.921631 |
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[
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[
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8
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1,
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[
[
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[
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] | [
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44
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1,
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] | alex<agm001311957> | F-43m | Dy-Li-Ru-Tm | 0.000832 | null | null | 0.000028 | 4,244.347665 | 70.702065 |
[
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[
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[
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] | [
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23,
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78
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1,
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] | alex<agm005188352> | Pmmm | Co-Mn-Pt-V | 0.023801 | null | null | 0.028558 | 6,130.851887 | 210.233154 |
[
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[
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] | [
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67,
67,
67,
12,
30,
30,
47
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1,
1,
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] | alex<agm004799017> | R-3m | Ag-Ho-Mg-Zn | 0.026769 | null | null | 0.0005 | 2,662.647576 | 59.879105 |
[
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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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34
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1,
1
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[
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[
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34
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[
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77
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34
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62,
62,
62,
49,
80,
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52
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1,
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[
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[
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3.621847... | [
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[
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56,
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56,
83,
83,
16,
8
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1,
1
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[
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[
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79,
79,
79,
79,
79
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1,
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[
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[
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5.9636090331... | [
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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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[
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68,
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[
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48,
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[
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53,
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53
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[
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3.6623076790149... | [
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[
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39,
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35
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[
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[
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[
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[
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