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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66,
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53
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1
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[
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66,
81,
81,
81,
81,
30
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1,
1
] | alex<agm003645185> | P4/mmm | Dy-Tl-Zn | 0 | null | null | 0.000169 | 4,693.166715 | 51.672256 |
[
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[
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69,
25,
25,
14,
14
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1,
1,
1
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[
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14
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1,
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[
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[
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2.5841462050... | [
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25,
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14,
14
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1,
1
] | alex<agm002316044> | P6/mmm | Mn-Si-Tm | 0.060258 | null | null | 0.055028 | 2,247.984116 | 146.204041 |
[
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25,
25,
14,
14,
14,
14
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1,
1
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[
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[
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14,
14
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1,
1
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[
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5.0312428716825... | [
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1,
1
] | mp-1209219 | C2/c | Cl-Nb-Rb | 0 | 2.2919 | null | null | 4,217.57332 | 6.191178 |
[
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41,
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17,
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17
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1,
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[
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81,
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30
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1,
1
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[
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[
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10.523... | [
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0
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17
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1,
1,
1
] | mp-571513 | Fm-3m | Cl-Nb-Rb | 0.00021 | 0 | 9.467986 | null | 4,537.239455 | 9.877755 |
[
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[
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37,
41,
17,
17,
17,
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17,
17
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1,
1,
1
] | mp-570558 | I4/mmm | Cl-Nb-Rb | 0 | 0 | 9.58403 | 0.003628 | 4,537.239455 | 9.116824 |
[
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[
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17
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1,
1,
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] | alex<agm002262166> | P-3m1 | Cl-Nb-Rb | 0.016121 | null | null | 0.003658 | 4,537.239455 | 10.514277 |
[
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[
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] | [
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71,
71,
13,
6
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1,
1,
1
] | mp-1206894 | Pm-3m | Al-C-Lu | 0 | 0 | null | 0 | 2,944.138846 | 98.820557 |
[
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[
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6
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1,
1,
1
] | alex<agm002258307> | Immm | Al-C-Lu | 0.041499 | null | null | -0.000091 | 2,797.341487 | 166.191544 |
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] | [
1,
1,
1
] | mp-1208922 | P2_1/c | Ni-O-Pt-Sm | 0.008603 | 1.6681 | null | 0.016351 | 4,371.34789 | 157.540237 |
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[
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... | [
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] | mp-1206861 | Fm-3m | Ba-O-Re-Sc | 0 | 0 | null | 0.014141 | 2,486.630113 | 132.11116 |
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[
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] | alex<agm004923458> | R-3m | Ba-O-Re-Sc | 0.060305 | null | null | 0.007359 | 2,486.630113 | 122.031181 |
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3.35505033779927... | [
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] | [
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66,
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30
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1,
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] | alex<agm002324047> | Cmmm | Dy-Tl-Zn | 0.014703 | null | null | 0.000458 | 3,914.784248 | 54.274044 |
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... | [
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[
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] | mp-1208634 | P-31c | Cr-F-Li-Sr | 0.000125 | 4.3642 | null | null | 2,595.234224 | 29.554352 |
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35,
35,
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] | [
1,
1,
1
] | mp-1206552 | Cmcm | Ba-Bi-Br-O | 0.000454 | 3.0691 | null | 0.000012 | 4,663.954447 | 34.574615 |
[
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1,
1,
1
] | mp-1227937 | I4mm | Ba-Bi-Br-O | 0.099324 | 1.6455 | null | 0.000026 | 4,663.954447 | 41.237633 |
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1,
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[
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... | [
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1,
1,
1
] | mp-1206736 | Fm-3m | Cs-F-K-La | 0.013739 | 6.2199 | null | -0 | 4,442.350562 | 23.268715 |
[
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[
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1,
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] | alex<agm002210239> | I4/m | Cs-F-K-La | 0.003345 | null | null | 0 | 4,442.350562 | 22.776276 |
[
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[
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1,
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] | alex<agm002210240> | P-1 | Cs-F-K-La | 0.003224 | null | null | 0 | 4,442.350562 | 19.96224 |
[
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[
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6.932348022898... | [
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30
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1,
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] | alex<agm003554469> | Pmm2 | Dy-Tl-Zn | 0.069581 | null | null | 0.002474 | 4,610.071447 | 55.260353 |
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] | alex<agm004928231> | P2_1/c | Cs-F-K-La | 0 | null | null | 0 | 4,442.350562 | 25.665567 |
[
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[
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1,
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] | alex<agm002365711> | C2/m | Nd-Ni-O-Pt | 0.032672 | null | null | 0.015997 | 4,395.72082 | 152.598953 |
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[
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1,
1,
1
] | mp-1209420 | P-3m1 | O-P-Rb-Tm | 0 | 4.661 | null | 0.000002 | 3,968.998014 | 47.216232 |
[
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] | [
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1,
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] | alex<agm004945301> | C2/c | O-P-Rb-Tm | 0.074981 | null | null | 0 | 3,396.258597 | 41.765644 |
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[
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] | [
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32,
1,
1
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1,
1,
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] | alex<agm005000622> | P2_1/m | Al-Ba-Ge-H | 0.072619 | null | null | 0 | 2,128.650303 | 27.504871 |
[
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[
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] | [
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1,
1
] | mp-1209465 | Ama2 | F-Mo-O-Rb | 0.000178 | 3.4841 | null | 0.000024 | 4,439.123538 | 19.247095 |
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9,
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9,
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] | [
1,
1,
1
] | mp-1209460 | Cmc2_1 | F-Mo-O-Rb | 0 | 3.6147 | null | null | 4,439.123538 | 18.340405 |
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[
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-13.0797795404571... | [
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1,
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] | alex<agm002228514> | R3 | F-Mo-O-Rb | 0 | null | null | -0 | 4,715.112077 | 21.076138 |
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] | [
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12
] | [
1,
1,
1
] | mp-1021159 | Amm2 | Ba-La-Mg | 0.085683 | 0 | null | -0.000043 | 1,941.3573 | 31.805471 |
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[
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... | [
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] | [
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1,
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] | alex<agm004680236> | Amm2 | F-Mo-O-Rb | 0.011171 | null | null | 0.003455 | 5,056.204178 | 17.400232 |
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[... | [
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] | [
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] | alex<agm005167553> | I4mm | F-Mo-O-Rb | 0 | null | null | 0.005623 | 4,458.138056 | 23.950596 |
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... | [
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] | [
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] | mp-1208875 | P2_1/c | Bi-Er-O-Sr | 0 | 1.9513 | null | 0.000005 | 3,623.461294 | 119.913582 |
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[
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-3.2554642164054... | [
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] | alex<agm002299607> | R-3 | Bi-Er-O-Sr | 0.015537 | null | null | 0 | 3,623.461294 | 113.369576 |
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[
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] | alex<agm002230338> | Fm-3m | Bi-Er-O-Sr | 0.090018 | null | null | 0.000004 | 3,623.461294 | 103.810738 |
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8,
8,
8
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1,
1
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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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3.73483404302... | [
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[
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[
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[
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] | [
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8,
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1,
1,
1
] | mp-1209350 | P-3m1 | O-Rb-V-Y | 0 | 3.3415 | null | null | 3,790.026034 | 39.209293 |
[
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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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