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{
"id": "mp-14704",
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"formula_full": "Li24 Y4 B12 O36",
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"spacegroup": 14
},
{
"id": "mp-1225940",
"created_at": "2022-09-04T14:39:07.083417Z",
"structure_string": "K60 Ga18 As38\n1.0\n0.000712 0.000314 15.835991\n-8.480010 14.686088 -5.278755\n-8.479207 -14.685834 -5.279346\nK Ga As\n60 18 38\ndirect\n0.586319 0.116887 0.393131 K\n0.253391 0.116589 0.393493 K\n0.920596 0.116916 0.393122 K\n0.803727 0.276261 0.883157 K\n0.469419 0.276278 0.883152 K\n0.136829 0.276986 0.883481 K\n0.859941 0.606487 0.723080 K\n0.527635 0.606903 0.723825 K\n0.193267 0.606886 0.723794 K\n0.080350 0.883112 0.606870 K\n0.746066 0.883086 0.606880 K\n0.413275 0.883412 0.606505 K\n0.862942 0.723744 0.116849 K\n0.529835 0.723012 0.116521 K\n0.197253 0.723726 0.116852 K\n0.806724 0.393512 0.276922 K\n0.473404 0.393118 0.276209 K\n0.139033 0.393096 0.276178 K\n0.749885 0.333093 0.666624 K\n0.416721 0.333360 0.666856 K\n0.083296 0.333348 0.666573 K\n0.916780 0.666905 0.333373 K\n0.583370 0.666649 0.333424 K\n0.249950 0.666643 0.333149 K\n0.698356 0.008466 0.818650 K\n0.353194 0.008521 0.818716 K\n0.023974 0.009336 0.813142 K\n0.014722 0.803754 0.990645 K\n0.689805 0.810133 0.991493 K\n0.344655 0.810196 0.991456 K\n0.534458 0.181296 0.189836 K\n0.210997 0.186813 0.196182 K\n0.879664 0.181381 0.189897 K\n0.968306 0.991532 0.181344 K\n0.642698 0.990669 0.186871 K\n0.313475 0.991483 0.181289 K\n0.651940 0.196239 0.009344 K\n0.322009 0.189807 0.008541 K\n0.976864 0.189870 0.008510 K\n0.132212 0.818703 0.810165 K\n0.787003 0.818623 0.810102 K\n0.455661 0.813176 0.803806 K\n0.975104 0.064557 0.610900 K\n0.308659 0.064460 0.611861 K\n0.642196 0.064388 0.611796 K\n0.244223 0.547408 0.935555 K\n0.577845 0.547382 0.935614 K\n0.910578 0.546249 0.935463 K\n0.030370 0.388103 0.452497 K\n0.364166 0.389002 0.453568 K\n0.696712 0.388019 0.452478 K\n0.358011 0.935541 0.388138 K\n0.691569 0.935447 0.389101 K\n0.024464 0.935610 0.388203 K\n0.088820 0.452619 0.064387 K\n0.422444 0.452589 0.064443 K\n0.756092 0.453749 0.064538 K\n0.302498 0.610994 0.546435 K\n0.636293 0.611896 0.547499 K\n0.969960 0.611981 0.547523 K\n0.767609 0.775176 0.280442 Ga\n0.435893 0.774781 0.280244 Ga\n0.101622 0.775397 0.279309 Ga\n0.661126 0.505561 0.225253 Ga\n0.326211 0.503989 0.224646 Ga\n0.992444 0.505292 0.224819 Ga\n0.822249 0.720661 0.496022 Ga\n0.487175 0.719530 0.494715 Ga\n0.155606 0.719722 0.494474 Ga\n0.899056 0.224823 0.719556 Ga\n0.565046 0.224604 0.720693 Ga\n0.230774 0.225219 0.719756 Ga\n0.005540 0.494439 0.774747 Ga\n0.674222 0.494708 0.775179 Ga\n0.340456 0.496011 0.775354 Ga\n0.844418 0.279340 0.503980 Ga\n0.511063 0.280279 0.505527 Ga\n0.179492 0.280470 0.505285 Ga\n0.785477 0.882716 0.228047 As\n0.454846 0.882450 0.227944 As\n0.120029 0.883437 0.226635 As\n0.572321 0.345595 0.117584 As\n0.236522 0.343278 0.116663 As\n0.902744 0.345325 0.117323 As\n0.893357 0.773334 0.656757 As\n0.557451 0.771921 0.654679 As\n0.226830 0.772044 0.654469 As\n0.881189 0.117286 0.771954 As\n0.546639 0.116566 0.773366 As\n0.211820 0.117547 0.772055 As\n0.094346 0.654402 0.882414 As\n0.763923 0.654676 0.882678 As\n0.430143 0.656723 0.883338 As\n0.773308 0.226666 0.343243 As\n0.439835 0.227957 0.345530 As\n0.109214 0.228078 0.345320 As\n0.844087 0.835072 0.446671 As\n0.510099 0.834606 0.446227 As\n0.177001 0.835097 0.445742 As\n0.675493 0.611629 0.165310 As\n0.341949 0.610680 0.164887 As\n0.009049 0.611625 0.164923 As\n0.731157 0.554254 0.389344 As\n0.397327 0.553333 0.388394 As\n0.063787 0.553765 0.388395 As\n0.822580 0.164927 0.553330 As\n0.489666 0.164903 0.554257 As\n0.156568 0.165394 0.553772 As\n0.991174 0.388369 0.834688 As\n0.657618 0.388376 0.835077 As\n0.324717 0.389320 0.835113 As\n0.935509 0.445746 0.610658 As\n0.602878 0.446234 0.611602 As\n0.269338 0.446666 0.611605 As\n0.833334 0.000005 -0.000000 As\n0.333331 0.000002 -0.000001 As\n",
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{
"id": "mp-18495",
"created_at": "2022-09-04T14:39:07.277795Z",
"structure_string": "Sr2 Li2 B18 O30\n1.0\n6.700538 -5.409787 0.000000\n6.700538 5.409787 0.000000\n2.332861 0.000000 8.289799\nSr Li B O\n2 2 18 30\ndirect\n0.492192 0.492192 0.492192 Sr\n0.992192 0.992192 0.992192 Sr\n0.233133 0.233133 0.233133 Li\n0.733133 0.733133 0.733133 Li\n0.625130 0.768866 0.103893 B\n0.711286 0.275309 0.833660 B\n0.333660 0.775309 0.211286 B\n0.211286 0.333660 0.775309 B\n0.268866 0.125130 0.603893 B\n0.603893 0.268866 0.125130 B\n0.125130 0.603893 0.268866 B\n0.275309 0.833660 0.711286 B\n0.768866 0.103893 0.625130 B\n0.103893 0.625130 0.768866 B\n0.280579 0.939762 0.422768 B\n0.422768 0.280579 0.939762 B\n0.939762 0.422768 0.280579 B\n0.780579 0.922768 0.439762 B\n0.439762 0.780579 0.922768 B\n0.922768 0.439762 0.780579 B\n0.833660 0.711286 0.275309 B\n0.775309 0.211286 0.333660 B\n0.769121 0.795330 0.125314 O\n0.125314 0.769121 0.795330 O\n0.231081 0.505055 0.735152 O\n0.505055 0.735152 0.231081 O\n0.795330 0.125314 0.769121 O\n0.005055 0.731081 0.235152 O\n0.731081 0.235152 0.005055 O\n0.235152 0.005055 0.731081 O\n0.274761 0.259737 0.925487 O\n0.259737 0.925487 0.274761 O\n0.925487 0.274761 0.259737 O\n0.759737 0.774761 0.425487 O\n0.774761 0.425487 0.759737 O\n0.425487 0.759737 0.774761 O\n0.269121 0.625314 0.295330 O\n0.295330 0.269121 0.625314 O\n0.307477 0.811263 0.542484 O\n0.542484 0.307477 0.811263 O\n0.811263 0.542484 0.307477 O\n0.807477 0.042484 0.311263 O\n0.311263 0.807477 0.042484 O\n0.042484 0.311263 0.807477 O\n0.274974 0.098397 0.446889 O\n0.446889 0.274974 0.098397 O\n0.098397 0.446889 0.274974 O\n0.774974 0.946889 0.598397 O\n0.598397 0.774974 0.946889 O\n0.946889 0.598397 0.774974 O\n0.735152 0.231081 0.505055 O\n0.625314 0.295330 0.269121 O\n",
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{
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{
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],
"chemical_system": "Br-C-Se",
"density": 3.004714831226491,
"density_atomic": 0.03646361079561112,
"volume": 987.2856586197734,
"volume_molar": 16.515481129271063,
"formula_full": "C16 Se4 Br16",
"formula_reduced": "C4SeBr4",
"formula_anonymous": "AB4C4",
"energy": -186.86242838,
"energy_per_atom": -5.190623010555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.43042838,
"band_gap": 2.7672,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.143000Z",
"spacegroup": 14
}
]
}