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{
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"results": [
{
"id": "mp-867323",
"created_at": "2022-09-04T14:47:18.151683Z",
"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n5.046476 -8.740753 0.000000\n5.046476 8.740753 0.000000\n0.000000 0.000000 6.109011\nPr Mn Al S\n6 2 2 14\ndirect\n0.144959 0.376296 0.242777 Pr\n0.855041 0.623704 0.742777 Pr\n0.623704 0.768663 0.242777 Pr\n0.231337 0.855041 0.242777 Pr\n0.768663 0.144959 0.742777 Pr\n0.376296 0.231337 0.742777 Pr\n0.000000 0.000000 0.018723 Mn\n0.000000 0.000000 0.518723 Mn\n0.333333 0.666667 0.664319 Al\n0.666667 0.333333 0.164319 Al\n0.333333 0.666667 0.029290 S\n0.666667 0.333333 0.529290 S\n0.093419 0.238003 0.791520 S\n0.906581 0.761997 0.291520 S\n0.761997 0.855416 0.791520 S\n0.144584 0.906581 0.791520 S\n0.855416 0.093419 0.291520 S\n0.238003 0.144584 0.291520 S\n0.421659 0.520717 0.517289 S\n0.578341 0.479283 0.017289 S\n0.479283 0.900943 0.517289 S\n0.099057 0.578341 0.517289 S\n0.900943 0.421659 0.017289 S\n0.520717 0.099057 0.017289 S\n",
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"formula_full": "Pr6 Mn2 Al2 S14",
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"energy": -158.47071535,
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{
"id": "mp-1078398",
"created_at": "2022-09-04T14:47:19.016285Z",
"structure_string": "Ce2 As2 O6\n1.0\n5.329352 0.000000 0.000000\n0.000000 4.409537 0.000000\n0.000000 1.634977 5.965962\nCe As O\n2 2 6\ndirect\n0.750000 0.663047 0.702010 Ce\n0.250000 0.336953 0.297990 Ce\n0.750000 0.920552 0.141417 As\n0.250000 0.079448 0.858583 As\n0.750000 0.336315 0.115495 O\n0.250000 0.663685 0.884505 O\n0.500903 0.805164 0.344547 O\n0.000903 0.194836 0.655453 O\n0.499097 0.194836 0.655453 O\n0.999097 0.805164 0.344547 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.230832471975322,
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"volume": 140.19995683687966,
"volume_molar": 8.443038746176136,
"formula_full": "Ce2 As2 O6",
"formula_reduced": "CeAsO3",
"formula_anonymous": "ABC3",
"energy": -78.36076696,
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"band_gap": 0.0609000000000001,
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"updated_at": "2021-11-28T01:38:04.580000Z",
"spacegroup": 11
},
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
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"elements": [
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"S",
"N",
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"O"
],
"chemical_system": "C-Cl-N-O-Re-S",
"density": 2.180506455652918,
"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
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"band_gap": 0.6018999999999999,
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"updated_at": "2021-11-28T01:38:00.432000Z",
"spacegroup": 29
},
{
"id": "mp-1080527",
"created_at": "2022-09-04T14:47:18.920104Z",
"structure_string": "Sn1 Br6 N2\n1.0\n0.000000 5.277127 5.277127\n5.277127 0.000000 5.277127\n5.277127 5.277127 0.000000\nSn Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750993 0.750993 0.249007 Br\n0.249007 0.750993 0.249007 Br\n0.750993 0.249007 0.249007 Br\n0.249007 0.249007 0.750993 Br\n0.750993 0.249007 0.750993 Br\n0.249007 0.750993 0.750993 Br\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 9,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-N-Sn",
"density": 3.5375537320785804,
"density_atomic": 0.030621035678184336,
"volume": 293.9155975841785,
"volume_molar": 19.66667889123821,
"formula_full": "Sn1 Br6 N2",
"formula_reduced": "Sn(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -25.68829627,
"energy_per_atom": -2.854255141111111,
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"updated_at": "2021-11-28T01:38:05.052000Z",
"spacegroup": 225
},
{
"id": "mp-867592",
"created_at": "2022-09-04T14:47:18.949623Z",
"structure_string": "Li28 V4 O16 F8\n1.0\n5.522737 0.016756 -0.046083\n-0.076770 3.213774 9.906652\n-0.027358 -9.852380 0.062868\nLi V O F\n28 4 16 8\ndirect\n0.180788 0.148445 0.235930 Li\n0.680913 0.648559 0.235947 Li\n0.177368 0.678997 0.748942 Li\n0.677338 0.178954 0.748898 Li\n0.212220 0.667962 0.381362 Li\n0.712261 0.168032 0.381363 Li\n0.300160 0.337353 0.128315 Li\n0.800249 0.837426 0.128425 Li\n0.383262 0.354811 0.454314 Li\n0.883517 0.854841 0.454316 Li\n0.349175 0.821380 0.952082 Li\n0.849082 0.321427 0.952059 Li\n0.490407 0.511006 0.684977 Li\n0.990422 0.011008 0.684989 Li\n0.625108 0.174463 0.050845 Li\n0.125142 0.674618 0.050815 Li\n0.629722 0.670054 0.549122 Li\n0.129927 0.170021 0.549143 Li\n0.693272 0.675875 0.878218 Li\n0.193214 0.175749 0.878170 Li\n0.807985 0.311870 0.615126 Li\n0.307997 0.811935 0.615139 Li\n0.792478 0.372307 0.266029 Li\n0.292621 0.872002 0.265903 Li\n0.848928 0.815822 0.745450 Li\n0.348898 0.315838 0.745502 Li\n0.999080 0.483012 0.807595 Li\n0.499114 0.983036 0.807565 Li\n0.028023 0.003970 0.990483 V\n0.994828 0.499126 0.525238 V\n0.528055 0.504067 0.990516 V\n0.494979 0.999228 0.525175 V\n0.174940 0.878888 0.804741 O\n0.674907 0.378938 0.804779 O\n0.288624 0.135015 0.045602 O\n0.788516 0.635054 0.045623 O\n0.300381 0.609304 0.549587 O\n0.800487 0.109276 0.549569 O\n0.345732 0.613564 0.884039 O\n0.845624 0.113525 0.883996 O\n0.626216 0.381840 0.101851 O\n0.126291 0.881745 0.101753 O\n0.719343 0.370581 0.455605 O\n0.219541 0.870491 0.455562 O\n0.838991 0.617020 0.694842 O\n0.339095 0.116931 0.694795 O\n0.157566 0.372088 0.618823 O\n0.657690 0.872062 0.618746 O\n0.859333 0.628492 0.391515 F\n0.359408 0.128486 0.391465 F\n0.152266 0.366691 0.309788 F\n0.652441 0.866762 0.309900 F\n0.686875 0.870148 0.939453 F\n0.186798 0.370141 0.939405 F\n0.836161 0.129732 0.190294 F\n0.336244 0.630031 0.190316 F\n",
"nsites": 56,
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"elements": [
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"V",
"O",
"F"
],
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"density": 2.478265774474995,
"density_atomic": 0.1036817692285475,
"volume": 540.1142401086756,
"volume_molar": 5.808292822169433,
"formula_full": "Li28 V4 O16 F8",
"formula_reduced": "Li7V(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -318.79389821,
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"updated_at": "2021-11-28T01:38:05.321000Z",
"spacegroup": 1
},
{
"id": "mp-1178643",
"created_at": "2022-09-04T14:47:18.246163Z",
"structure_string": "Zn1 Cr1 Cu3 Se4\n1.0\n5.706764 0.000000 0.000000\n0.000000 5.706764 0.000000\n0.000000 0.000000 5.706764\nZn Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.246849 0.246849 0.246849 Se\n0.753151 0.753151 0.246849 Se\n0.246849 0.753151 0.753151 Se\n0.753151 0.246849 0.753151 Se\n",
"nsites": 9,
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"elements": [
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"Cu",
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],
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"density": 5.574200426021943,
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"volume": 185.85306974346602,
"volume_molar": 12.435926074147218,
"formula_full": "Zn1 Cr1 Cu3 Se4",
"formula_reduced": "ZnCrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -41.23633424,
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"updated_at": "2021-11-28T01:38:06.930000Z",
"spacegroup": 215
},
{
"id": "mp-768693",
"created_at": "2022-09-04T14:47:18.960072Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236605 0.000000 0.000000\n0.000000 9.412832 0.000000\n0.000000 4.833573 8.954425\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.032963 0.261939 0.743982 Li\n0.467037 0.261939 0.243982 Li\n0.532963 0.738061 0.756018 Li\n0.967037 0.738061 0.256018 Li\n0.746062 0.327495 0.938349 Mn\n0.753938 0.327495 0.438349 Mn\n0.246062 0.672505 0.561651 Mn\n0.253938 0.672505 0.061651 Mn\n0.254198 0.425178 0.926172 P\n0.245802 0.425178 0.426172 P\n0.754198 0.574822 0.573828 P\n0.745802 0.574822 0.073828 P\n0.746391 0.047221 0.621767 C\n0.753609 0.047221 0.121767 C\n0.246391 0.952779 0.878233 C\n0.253609 0.952779 0.378233 C\n0.761208 0.101841 0.976081 O\n0.738792 0.101841 0.476081 O\n0.236517 0.095651 0.782107 O\n0.763968 0.170393 0.651179 O\n0.263483 0.095651 0.282107 O\n0.736032 0.170393 0.151179 O\n0.056872 0.323900 0.930925 O\n0.442543 0.311687 0.941636 O\n0.057457 0.311687 0.441636 O\n0.443128 0.323900 0.430925 O\n0.767306 0.414128 0.720770 O\n0.238209 0.465055 0.558398 O\n0.732694 0.414128 0.220770 O\n0.261791 0.465055 0.058398 O\n0.738209 0.534945 0.941602 O\n0.267306 0.585872 0.779230 O\n0.761791 0.534945 0.441602 O\n0.232694 0.585872 0.279230 O\n0.942543 0.688313 0.558364 O\n0.556872 0.676100 0.569075 O\n0.557457 0.688313 0.058364 O\n0.943128 0.676100 0.069075 O\n0.263968 0.829607 0.848821 O\n0.736517 0.904349 0.717893 O\n0.236032 0.829607 0.348821 O\n0.763483 0.904349 0.217893 O\n0.261208 0.898159 0.523919 O\n0.238792 0.898159 0.023919 O\n",
"nsites": 44,
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"density": 2.7401914385610233,
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"volume": 525.6615959918574,
"volume_molar": 7.19456391633913,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.27572173000004,
"energy_per_atom": -7.6653573120454555,
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"spacegroup": 14
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{
"id": "mp-20719",
"created_at": "2022-09-04T14:47:18.371834Z",
"structure_string": "Eu1 Hg2\n1.0\n2.559011 -4.432337 0.000000\n2.559011 4.432337 0.000000\n0.000000 0.000000 3.726723\nEu Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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"elements": [
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],
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"density": 10.864888355610777,
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"volume": 84.53995949079913,
"volume_molar": 16.970384529943008,
"formula_full": "Eu1 Hg2",
"formula_reduced": "EuHg2",
"formula_anonymous": "AB2",
"energy": -12.26119113,
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"spacegroup": 191
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{
"id": "mp-1174520",
"created_at": "2022-09-04T14:47:18.375676Z",
"structure_string": "Li8 Co6 O14\n1.0\n2.575906 0.000000 -1.330210\n0.600180 34.621957 1.162227\n-0.124189 0.128177 2.918695\nLi Co O\n8 6 14\ndirect\n0.287180 0.072642 0.574362 Li\n0.855677 0.213073 0.711353 Li\n0.428896 0.357245 0.857793 Li\n0.000034 0.499970 0.000068 Li\n0.571429 0.642857 0.142857 Li\n0.142823 0.785744 0.285646 Li\n0.713961 0.928469 0.427921 Li\n0.571429 0.142857 0.142857 Li\n0.000809 0.999521 0.001618 Co\n0.142048 0.286193 0.284096 Co\n0.714231 0.428603 0.428461 Co\n0.285699 0.571426 0.571400 Co\n0.857158 0.714289 0.714315 Co\n0.428626 0.857111 0.857253 Co\n0.646750 0.031229 0.293499 O\n0.211326 0.179363 0.422654 O\n0.787104 0.319378 0.574208 O\n0.356144 0.461428 0.712289 O\n0.932646 0.604185 0.865292 O\n0.504304 0.747054 0.008607 O\n0.070590 0.889794 0.141180 O\n0.931531 0.106352 0.863061 O\n0.496107 0.254485 0.992215 O\n0.072267 0.395920 0.144534 O\n0.638554 0.538660 0.277107 O\n0.210211 0.681529 0.420422 O\n0.786713 0.824286 0.573425 O\n0.355753 0.966337 0.711507 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.137547477809511,
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"volume": 254.0921782822239,
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"formula_full": "Li8 Co6 O14",
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"spacegroup": 166
},
{
"id": "mp-611817",
"created_at": "2022-09-04T14:47:19.044465Z",
"structure_string": "Fe6 O8\n1.0\n0.000000 4.548560 4.548560\n4.548560 0.000000 4.548560\n4.548560 4.548560 0.000000\nFe O\n6 8\ndirect\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.103869 0.103869 0.103869 Fe\n0.688393 0.103869 0.103869 Fe\n0.103869 0.103869 0.688393 Fe\n0.103869 0.688393 0.103869 Fe\n0.360087 0.360087 0.360087 O\n0.360087 0.919738 0.360087 O\n0.360087 0.360087 0.919738 O\n0.919738 0.360087 0.360087 O\n0.366707 0.877764 0.877764 O\n0.877764 0.877764 0.877764 O\n0.877764 0.366707 0.877764 O\n0.877764 0.877764 0.366707 O\n",
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"elements": [
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],
"chemical_system": "Fe-O",
"density": 4.0854458879388265,
"density_atomic": 0.07438343952049595,
"volume": 188.21393700330808,
"volume_molar": 8.09607729734067,
"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.52635023,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.798000Z",
"spacegroup": 216
},
{
"id": "mp-1188496",
"created_at": "2022-09-04T14:47:19.049545Z",
"structure_string": "Dy4 Co14\n1.0\n-2.473927 -4.284968 0.000000\n-4.947854 0.000000 0.000000\n-2.473927 -1.428323 -12.063698\nDy Co\n4 14\ndirect\n0.948216 0.948216 0.155351 Dy\n0.051784 0.051784 0.844649 Dy\n0.851539 0.851539 0.445383 Dy\n0.148461 0.148461 0.554617 Dy\n0.500000 0.500000 0.500000 Co\n0.721319 0.721319 0.836042 Co\n0.278681 0.278681 0.163958 Co\n0.611590 0.611590 0.165231 Co\n0.388410 0.388410 0.834769 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.390967 0.390967 0.326926 Co\n0.891141 0.390967 0.326926 Co\n0.390967 0.891141 0.326926 Co\n0.609033 0.609033 0.673074 Co\n0.108859 0.609033 0.673074 Co\n0.609033 0.108859 0.673074 Co\n",
"nsites": 18,
"nelements": 2,
"elements": [
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],
"chemical_system": "Co-Dy",
"density": 9.57668627655686,
"density_atomic": 0.07037648783391948,
"volume": 255.76723923020933,
"volume_molar": 8.557035091338413,
"formula_full": "Dy4 Co14",
"formula_reduced": "Dy2Co7",
"formula_anonymous": "A2B7",
"energy": -120.68622902,
"energy_per_atom": -6.704790501111111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.68622902,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:01.689000Z",
"spacegroup": 166
},
{
"id": "mp-541914",
"created_at": "2022-09-04T14:47:19.057141Z",
"structure_string": "Mn1 Hg1 C4 S4 N4\n1.0\n-5.711262 5.711262 2.301144\n5.711262 -5.711262 2.301144\n5.711262 5.711262 -2.301144\nMn Hg C S N\n1 1 4 4 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Hg\n0.810464 0.162398 0.193817 C\n0.837602 0.031419 0.648066 C\n0.383354 0.189536 0.351934 C\n0.968581 0.616646 0.806182 C\n0.590154 0.868755 0.034486 S\n0.131245 0.165730 0.721398 S\n0.444332 0.409846 0.278602 S\n0.834270 0.555668 0.965514 S\n0.963037 0.371961 0.308668 N\n0.628039 0.936706 0.591076 N\n0.345630 0.036963 0.408924 N\n0.063294 0.654370 0.691332 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 2.698200742158603,
"density_atomic": 0.04662942720326378,
"volume": 300.2395877387077,
"volume_molar": 12.914893279191913,
"formula_full": "Mn1 Hg1 C4 S4 N4",
"formula_reduced": "MnHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -97.9174668,
"energy_per_atom": -6.994104771428572,
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"updated_at": "2021-11-28T01:38:01.878000Z",
"spacegroup": 82
}
]
}