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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81
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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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[
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[
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[
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[
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2.033475700163980... | [
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81
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[
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81,
81,
81,
81,
81,
81,
81
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1,
1
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[
[
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81
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[
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81,
81
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[
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81
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[
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81,
81,
81
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1,
1,
1
] | alex<agm003534518> | P4/mmm | Mg-Sm-Tl | 0.030217 | null | null | 0 | 5,903.96759 | 31.653988 |
[
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[
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27,
27
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1,
1
] | alex<agm002265077> | Cmcm | Co-In-Lu | 0.059154 | null | null | 0 | 2,337.170097 | 63.989971 |
[
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[
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5.96... | [
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62,
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81
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1,
1
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[
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[
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1.8... | [
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[
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] | [
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62,
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81,
81,
81,
81,
81
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1,
1,
1
] | alex<agm003648053> | P4/mmm | Mg-Sm-Tl | 0.07141 | null | null | 0.00008 | 5,170.402871 | 29.603052 |
[
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[
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[
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1.917... | [
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12,
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81
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1,
1
] | alex<agm003648052> | P4/mmm | Mg-Sm-Tl | 0.079187 | null | null | 0.000272 | 3,519.71695 | 34.104946 |
[
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[
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] | [
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62,
62,
62,
62,
62,
62,
62,
12,
12,
81
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1,
1,
1
] | alex<agm003532527> | C2/m | Mg-Sm-Tl | 0.090145 | null | null | 0.000182 | 3,490.499105 | 30.221064 |
[
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[
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[
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1
] | mp-1222749 | P6/mmm | La-Ni-Zn | 0 | 0 | null | 0.000083 | 2,115.912274 | 100.431328 |
[
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[
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[
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[
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[
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[
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27
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28
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[
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[
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28,
28
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[
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[
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3.7... | [
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[
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28,
28
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[
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[
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[
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0.9896551386103739... | [
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28
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[
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[
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[
1.87... | [
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28
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[
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] | [
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28
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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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[
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[
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[
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] | [
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28
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[
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1
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[
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73,
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8,
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1,
1
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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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[
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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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[
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... | [
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[
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] | alex<agm005049266> | P2_1/m | Na-O-Rb-Ru | 0.034076 | null | null | 0.014603 | 4,989.889918 | 24.310514 |
[
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[
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1,
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] | alex<agm005029837> | C2/m | Na-O-Rb-Ru | 0.07088 | null | null | -0.000001 | 5,268.834992 | 55.706318 |
[
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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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1,
1,
1
] | alex<agm004623770> | C2/m | Na-O-Rb-Ru | 0.031877 | null | null | 0.005121 | 4,841.268538 | 43.991879 |
[
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[
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1,
1,
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] | alex<agm004873723> | C2/m | Na-O-Rb-Ru | 0.015132 | null | null | 0.009191 | 5,028.39864 | 16.092211 |
[
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[
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[
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] | [
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1,
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] | alex<agm004580730> | C2/m | Na-O-Rb-Ru | 0.052803 | null | null | 0 | 4,602.044758 | 39.906418 |
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