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"results": [
{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
"structure_string": "Ag16 Sb48 Pb16 S96\n1.0\n0.026455 0.000000 -13.257310\n0.000000 -17.279359 0.000000\n-19.461453 0.000000 0.041630\nAg Sb Pb S\n16 48 16 96\ndirect\n0.650674 0.313672 0.643943 Ag\n0.849326 0.813672 0.356057 Ag\n0.349326 0.686328 0.356057 Ag\n0.150674 0.186328 0.643943 Ag\n0.165795 0.678039 0.856868 Ag\n0.334205 0.178039 0.143132 Ag\n0.834205 0.321961 0.143132 Ag\n0.665795 0.821961 0.856868 Ag\n0.674598 0.552343 0.644394 Ag\n0.825402 0.052343 0.355606 Ag\n0.325402 0.447657 0.355606 Ag\n0.174598 0.947657 0.644394 Ag\n0.165591 0.432818 0.866921 Ag\n0.334409 0.932818 0.133079 Ag\n0.834409 0.567182 0.133079 Ag\n0.665591 0.067182 0.866921 Ag\n0.153570 0.189828 0.876968 Sb\n0.346430 0.689828 0.123032 Sb\n0.846430 0.810172 0.123032 Sb\n0.653570 0.310172 0.876968 Sb\n0.114128 0.800423 0.044213 Sb\n0.385872 0.300423 0.955787 Sb\n0.885872 0.199577 0.955787 Sb\n0.614128 0.699577 0.044213 Sb\n0.375961 0.316597 0.553925 Sb\n0.124039 0.816597 0.446075 Sb\n0.624039 0.683403 0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 Sb\n0.881248 0.436731 0.954767 Sb\n0.619842 0.447138 0.454627 Sb\n0.880158 0.947138 0.545373 Sb\n0.380158 0.552862 0.545373 Sb\n0.119842 0.052862 0.454627 Sb\n0.927519 0.325126 0.756575 Pb\n0.572481 0.825126 0.243425 Pb\n0.072481 0.674874 0.243425 Pb\n0.427519 0.174874 0.756575 Pb\n0.897458 0.807662 0.750249 Pb\n0.602542 0.307662 0.249751 Pb\n0.102542 0.192338 0.249751 Pb\n0.397458 0.692338 0.750249 Pb\n0.912629 0.567960 0.743843 Pb\n0.587371 0.067960 0.256157 Pb\n0.087371 0.432040 0.256157 Pb\n0.412629 0.932040 0.743843 Pb\n0.412640 0.437420 0.749857 Pb\n0.087360 0.937420 0.250143 Pb\n0.587360 0.562580 0.250143 Pb\n0.912640 0.062580 0.749857 Pb\n0.474345 0.200276 0.600264 S\n0.025655 0.700276 0.399736 S\n0.525655 0.799724 0.399736 S\n0.974345 0.299724 0.600264 S\n0.208125 0.699103 0.983787 S\n0.291875 0.199103 0.016213 S\n0.791875 0.300897 0.016213 S\n0.708125 0.800897 0.983787 S\n0.492682 0.669599 0.893646 S\n0.007318 0.169599 0.106354 S\n0.507318 0.330401 0.106354 S\n0.992682 0.830401 0.893646 S\n0.281574 0.293145 0.845779 S\n0.218426 0.793145 0.154221 S\n0.718426 0.706855 0.154221 S\n0.781574 0.206855 0.845779 S\n0.510061 0.148758 0.905934 S\n0.989939 0.648758 0.094066 S\n0.489939 0.851242 0.094066 S\n0.010061 0.351242 0.905934 S\n0.734369 0.335443 0.504076 S\n0.765631 0.835443 0.495924 S\n0.265631 0.664557 0.495924 S\n0.234369 0.164557 0.504076 S\n0.280398 0.813235 0.828884 S\n0.219602 0.313235 0.171116 S\n0.719602 0.186765 0.171116 S\n0.780398 0.686765 0.828884 S\n0.065520 0.190045 0.765875 S\n0.434480 0.690045 0.234125 S\n0.934480 0.809955 0.234125 S\n0.565520 0.309955 0.765875 S\n0.996196 0.788445 0.591970 S\n0.503804 0.288445 0.408030 S\n0.003804 0.211555 0.408030 S\n0.496196 0.711555 0.591970 S\n0.772629 0.687507 0.658437 S\n0.727371 0.187507 0.341563 S\n0.227371 0.312493 0.341563 S\n0.272629 0.812493 0.658437 S\n0.050933 0.694643 0.755474 S\n0.449067 0.194643 0.244526 S\n0.949067 0.305357 0.244526 S\n0.550933 0.805357 0.755474 S\n0.259698 0.321028 0.658788 S\n0.240302 0.821028 0.341212 S\n0.740302 0.678972 0.341212 S\n0.759698 0.178972 0.658788 S\n0.498692 0.462316 0.901990 S\n0.001308 0.962316 0.098010 S\n0.501308 0.537684 0.098010 S\n0.998692 0.037684 0.901990 S\n0.227003 0.909535 0.997241 S\n0.272997 0.409535 0.002759 S\n0.772997 0.090465 0.002759 S\n0.727003 0.590465 0.997241 S\n0.273235 0.540940 0.655838 S\n0.226765 0.040940 0.344162 S\n0.726765 0.459060 0.344162 S\n0.773235 0.959060 0.655838 S\n0.471107 0.942254 0.902417 S\n0.028893 0.442254 0.097583 S\n0.528893 0.057746 0.097583 S\n0.971107 0.557746 0.902417 S\n0.266492 0.076315 0.847814 S\n0.233508 0.576315 0.152186 S\n0.733508 0.923685 0.152186 S\n0.766492 0.423685 0.847814 S\n0.721445 0.543012 0.516619 S\n0.778555 0.043012 0.483381 S\n0.278555 0.456988 0.483381 S\n0.221445 0.956988 0.516619 S\n0.072777 0.444794 0.742552 S\n0.427223 0.944794 0.257448 S\n0.927223 0.555206 0.257448 S\n0.572777 0.055206 0.742552 S\n0.497282 0.411781 0.598911 S\n0.002718 0.911781 0.401089 S\n0.502718 0.588219 0.401089 S\n0.997282 0.088219 0.598911 S\n0.992677 0.582009 0.597127 S\n0.507323 0.082009 0.402873 S\n0.007323 0.417991 0.402873 S\n0.492677 0.917991 0.597127 S\n0.271882 0.552159 0.836711 S\n0.228118 0.052159 0.163289 S\n0.728118 0.447841 0.163289 S\n0.771882 0.947841 0.836711 S\n0.541904 0.563933 0.733412 S\n0.958096 0.063933 0.266588 S\n0.458096 0.436067 0.266588 S\n0.041904 0.936067 0.733412 S\n0.786266 0.428446 0.671489 S\n0.713734 0.928446 0.328511 S\n0.213734 0.571554 0.328511 S\n0.286266 0.071554 0.671489 S\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
"volume_molar": 15.254384251039498,
"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -796.58884941,
"energy_per_atom": -4.526073008011363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -748.30084941,
"band_gap": 1.1056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
},
{
"id": "mp-1214425",
"created_at": "2022-09-04T14:40:06.741739Z",
"structure_string": "C96 Br8 F72\n1.0\n8.068312 0.000000 0.000000\n-0.000000 12.717578 0.000000\n0.000000 0.000000 23.685576\nC Br F\n96 8 72\ndirect\n0.176523 0.100082 0.038943 C\n0.823477 0.899918 0.961057 C\n0.323477 0.899918 0.538943 C\n0.823477 0.600082 0.461057 C\n0.676523 0.100082 0.461057 C\n0.176523 0.399918 0.538943 C\n0.676523 0.399918 0.961057 C\n0.323477 0.600082 0.038943 C\n0.386456 0.047371 0.104478 C\n0.613544 0.952629 0.895522 C\n0.113544 0.952629 0.604478 C\n0.613544 0.547371 0.395522 C\n0.886456 0.047371 0.395522 C\n0.386456 0.452629 0.604478 C\n0.886456 0.452629 0.895522 C\n0.113544 0.547371 0.104478 C\n0.087643 0.015472 0.130224 C\n0.912357 0.984528 0.869776 C\n0.412357 0.984528 0.630224 C\n0.912357 0.515472 0.369776 C\n0.587643 0.015472 0.369776 C\n0.087643 0.484528 0.630224 C\n0.587643 0.484528 0.869776 C\n0.412357 0.515472 0.130224 C\n0.445506 0.407756 0.132564 C\n0.554494 0.592244 0.867436 C\n0.054494 0.592244 0.632564 C\n0.554494 0.907756 0.367436 C\n0.945506 0.407756 0.367436 C\n0.445506 0.092244 0.632564 C\n0.945506 0.092244 0.867436 C\n0.054494 0.907756 0.132564 C\n0.495991 0.082014 0.334038 C\n0.504009 0.917986 0.665962 C\n0.004009 0.917986 0.834038 C\n0.504009 0.582014 0.165962 C\n0.995991 0.082014 0.165962 C\n0.495991 0.417986 0.834038 C\n0.995991 0.417986 0.665962 C\n0.004009 0.582014 0.334038 C\n0.009027 0.083666 0.432215 C\n0.990973 0.916334 0.567785 C\n0.490973 0.916334 0.932215 C\n0.990973 0.583666 0.067785 C\n0.509027 0.083666 0.067785 C\n0.009027 0.416334 0.932215 C\n0.509027 0.416334 0.567785 C\n0.490973 0.583666 0.432215 C\n0.463790 0.127186 0.015936 C\n0.536210 0.872814 0.984064 C\n0.036210 0.872814 0.515936 C\n0.536210 0.627186 0.484064 C\n0.963790 0.127186 0.484064 C\n0.463790 0.372814 0.515936 C\n0.963790 0.372814 0.984064 C\n0.036210 0.627186 0.015936 C\n0.377878 0.040613 0.297009 C\n0.622122 0.959387 0.702991 C\n0.122122 0.959387 0.797009 C\n0.622122 0.540613 0.202991 C\n0.877878 0.040613 0.202991 C\n0.377878 0.459387 0.797009 C\n0.877878 0.459387 0.702991 C\n0.122122 0.540613 0.297009 C\n0.151991 0.432505 0.295147 C\n0.848009 0.567495 0.704853 C\n0.348009 0.567495 0.795147 C\n0.848009 0.932505 0.204853 C\n0.651991 0.432505 0.204853 C\n0.151991 0.067495 0.795147 C\n0.651991 0.067495 0.704853 C\n0.348009 0.932505 0.295147 C\n0.217734 0.055298 0.091180 C\n0.782266 0.944702 0.908820 C\n0.282266 0.944702 0.591180 C\n0.782266 0.555298 0.408820 C\n0.717734 0.055298 0.408820 C\n0.217734 0.444702 0.591180 C\n0.717734 0.444702 0.908820 C\n0.282266 0.555298 0.091180 C\n0.297167 0.135404 0.001237 C\n0.702833 0.864596 0.998763 C\n0.202833 0.864596 0.501237 C\n0.702833 0.635404 0.498763 C\n0.797167 0.135404 0.498763 C\n0.297167 0.364596 0.501237 C\n0.797167 0.364596 0.998763 C\n0.202833 0.635404 0.001237 C\n0.063595 0.365502 0.330668 C\n0.936405 0.634498 0.669332 C\n0.436405 0.634498 0.830668 C\n0.936405 0.865502 0.169332 C\n0.563595 0.365502 0.169332 C\n0.063595 0.134498 0.830668 C\n0.563595 0.134498 0.669332 C\n0.436405 0.865502 0.330668 C\n0.033403 0.228142 0.166114 Br\n0.966597 0.771858 0.833886 Br\n0.466597 0.771858 0.666114 Br\n0.966597 0.728142 0.333886 Br\n0.533403 0.228142 0.333886 Br\n0.033403 0.271858 0.666114 Br\n0.533403 0.271858 0.833886 Br\n0.466597 0.728142 0.166114 Br\n0.088823 0.261010 0.328939 F\n0.911177 0.738990 0.671061 F\n0.411177 0.738990 0.828939 F\n0.911177 0.761010 0.171061 F\n0.588823 0.261010 0.171061 F\n0.088823 0.238990 0.828939 F\n0.588823 0.238990 0.671061 F\n0.411177 0.761010 0.328939 F\n0.253645 0.324001 0.450738 F\n0.746355 0.675998 0.549262 F\n0.246355 0.675998 0.950738 F\n0.746355 0.824002 0.049262 F\n0.753645 0.324001 0.049262 F\n0.253645 0.175999 0.950738 F\n0.753645 0.175999 0.549262 F\n0.246355 0.824002 0.450738 F\n0.015894 0.108903 0.023633 F\n0.984106 0.891097 0.976367 F\n0.484106 0.891097 0.523633 F\n0.984106 0.608903 0.476367 F\n0.515894 0.108903 0.476367 F\n0.015894 0.391097 0.523633 F\n0.515894 0.391097 0.976367 F\n0.484106 0.608903 0.023633 F\n0.170584 0.075145 0.418673 F\n0.829416 0.924855 0.581327 F\n0.329416 0.924855 0.918673 F\n0.829416 0.575145 0.081327 F\n0.670584 0.075145 0.081327 F\n0.170584 0.424855 0.918673 F\n0.670584 0.424855 0.581327 F\n0.329416 0.575145 0.418673 F\n0.082187 0.340530 0.020210 F\n0.917813 0.659470 0.979790 F\n0.417813 0.659470 0.520210 F\n0.917813 0.840530 0.479790 F\n0.582187 0.340530 0.479790 F\n0.082187 0.159470 0.520210 F\n0.582187 0.159470 0.979790 F\n0.417813 0.840530 0.020210 F\n0.290530 0.103729 0.262351 F\n0.709470 0.896271 0.737649 F\n0.209470 0.896271 0.762351 F\n0.709470 0.603729 0.237649 F\n0.790530 0.103729 0.237649 F\n0.290530 0.396271 0.762351 F\n0.790530 0.396271 0.737649 F\n0.209470 0.603729 0.262351 F\n0.362959 0.340750 0.098271 F\n0.637041 0.659250 0.901729 F\n0.137041 0.659250 0.598271 F\n0.637041 0.840750 0.401729 F\n0.862959 0.340750 0.401729 F\n0.362959 0.159250 0.598271 F\n0.862959 0.159250 0.901729 F\n0.137041 0.840750 0.098271 F\n0.436283 0.004055 0.153887 F\n0.563717 0.995945 0.846113 F\n0.063717 0.995945 0.653887 F\n0.563717 0.504055 0.346113 F\n0.936283 0.004055 0.346113 F\n0.436283 0.495945 0.653887 F\n0.936283 0.495945 0.846113 F\n0.063717 0.504055 0.153887 F\n0.265368 0.393108 0.259043 F\n0.734632 0.606892 0.740957 F\n0.234632 0.606892 0.759043 F\n0.734632 0.893108 0.240957 F\n0.765368 0.393108 0.240957 F\n0.265368 0.106892 0.759043 F\n0.765368 0.106892 0.740957 F\n0.234632 0.893108 0.259043 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"C",
"Br",
"F"
],
"chemical_system": "Br-C-F",
"density": 2.1591606533275036,
"density_atomic": 0.07241718239526487,
"volume": 2430.3624385627586,
"volume_molar": 8.315900399341924,
"formula_full": "C96 Br8 F72",
"formula_reduced": "C12BrF9",
"formula_anonymous": "AB9C12",
"energy": -1186.94549952,
"energy_per_atom": -6.74400852,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1149.40949952,
"band_gap": 3.5622,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
"id": "mp-644802",
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{
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{
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}