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{
"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-1213612",
"created_at": "2022-09-04T14:43:11.880969Z",
"structure_string": "Fe4 H72 C24 N24 O52\n1.0\n0.000000 7.099425 0.000000\n11.619005 0.000000 -7.932903\n-11.518182 0.000000 -12.519100\nFe H C N O\n4 72 24 24 52\ndirect\n0.183670 0.062354 0.822036 Fe\n0.816330 0.937646 0.177964 Fe\n0.683670 0.437646 0.677964 Fe\n0.316330 0.562354 0.322036 Fe\n0.200466 0.186983 0.967284 H\n0.799534 0.813017 0.032716 H\n0.700466 0.313017 0.532716 H\n0.299534 0.686983 0.467284 H\n0.364693 0.409564 0.766763 H\n0.635307 0.590436 0.233237 H\n0.864693 0.090436 0.733237 H\n0.135307 0.909564 0.266763 H\n0.511884 0.432272 0.392297 H\n0.488116 0.567728 0.607703 H\n0.011884 0.067728 0.107703 H\n0.988116 0.932272 0.892297 H\n0.171511 0.230288 0.603067 H\n0.828489 0.769712 0.396933 H\n0.671511 0.269712 0.896933 H\n0.328489 0.730288 0.103067 H\n0.608779 0.531566 0.430627 H\n0.391221 0.468434 0.569373 H\n0.108779 0.968434 0.069373 H\n0.891221 0.031566 0.930627 H\n0.712429 0.803715 0.787796 H\n0.287571 0.196285 0.212204 H\n0.212429 0.696285 0.712204 H\n0.787571 0.303715 0.287796 H\n0.475162 0.179692 0.794238 H\n0.524838 0.820308 0.205762 H\n0.975162 0.320308 0.705762 H\n0.024838 0.679692 0.294238 H\n0.365269 0.327076 0.694599 H\n0.634731 0.672924 0.305401 H\n0.865269 0.172924 0.805401 H\n0.134731 0.827076 0.194599 H\n0.251568 0.868618 0.536731 H\n0.748432 0.131382 0.463269 H\n0.751568 0.631382 0.963269 H\n0.248432 0.368618 0.036731 H\n0.698609 0.160511 0.996551 H\n0.301391 0.839489 0.003449 H\n0.198609 0.339489 0.503449 H\n0.801391 0.660511 0.496551 H\n0.188679 0.196167 0.686821 H\n0.811321 0.803833 0.313179 H\n0.688679 0.303833 0.813179 H\n0.311321 0.696167 0.186821 H\n0.718049 0.783095 0.644740 H\n0.281951 0.216905 0.355260 H\n0.218049 0.716905 0.855260 H\n0.781951 0.283095 0.144740 H\n0.226957 0.038332 0.526586 H\n0.773043 0.961668 0.473414 H\n0.726957 0.461668 0.973414 H\n0.273043 0.538332 0.026586 H\n0.193939 0.254528 0.900853 H\n0.806061 0.745472 0.099147 H\n0.693939 0.245472 0.599147 H\n0.306061 0.754528 0.400853 H\n0.513143 0.970340 0.837154 H\n0.486857 0.029660 0.162846 H\n0.013143 0.529660 0.662846 H\n0.986857 0.470340 0.337154 H\n0.831775 0.566795 0.535855 H\n0.168225 0.433205 0.464145 H\n0.331775 0.933205 0.964145 H\n0.668225 0.066795 0.035855 H\n0.480595 0.095441 0.723084 H\n0.519405 0.904559 0.276916 H\n0.980595 0.404559 0.776916 H\n0.019405 0.595441 0.223084 H\n0.512994 0.043987 0.916190 H\n0.487006 0.956013 0.083810 H\n0.012994 0.456013 0.583810 H\n0.987006 0.543987 0.416190 H\n0.259553 0.640127 0.949638 C\n0.740447 0.359873 0.050362 C\n0.759553 0.859873 0.550362 C\n0.240447 0.140127 0.449638 C\n0.213457 0.468064 0.911362 C\n0.786543 0.531936 0.088638 C\n0.713457 0.031936 0.588638 C\n0.286543 0.968064 0.411362 C\n0.247482 0.768393 0.615693 C\n0.752518 0.231607 0.384307 C\n0.747482 0.731607 0.884307 C\n0.252518 0.268393 0.115693 C\n0.201903 0.941576 0.651049 C\n0.798097 0.058424 0.348951 C\n0.701903 0.558424 0.848951 C\n0.298097 0.441576 0.151049 C\n0.191885 0.843501 0.752209 C\n0.808115 0.156499 0.247791 C\n0.691885 0.656499 0.747791 C\n0.308115 0.343501 0.252209 C\n0.687287 0.930283 0.686059 C\n0.312713 0.069717 0.313941 C\n0.187287 0.569717 0.813941 C\n0.812713 0.430283 0.186059 C\n0.220980 0.764061 0.694632 N\n0.779020 0.235938 0.305368 N\n0.720980 0.735939 0.805368 N\n0.279020 0.264062 0.194632 N\n0.182436 0.480168 0.834523 N\n0.817564 0.519832 0.165477 N\n0.682436 0.019832 0.665477 N\n0.317564 0.980168 0.334523 N\n0.184966 0.932653 0.729512 N\n0.815034 0.067347 0.270488 N\n0.684966 0.567347 0.770488 N\n0.315034 0.432653 0.229512 N\n0.235603 0.859456 0.595902 N\n0.764397 0.140544 0.404098 N\n0.735603 0.640544 0.904098 N\n0.264397 0.359456 0.095902 N\n0.227575 0.648122 0.871508 N\n0.772425 0.351878 0.128492 N\n0.727575 0.851878 0.628492 N\n0.272425 0.148122 0.371508 N\n0.250265 0.548574 0.967664 N\n0.749735 0.451426 0.032336 N\n0.750265 0.951426 0.532336 N\n0.249735 0.048574 0.467664 N\n0.392005 0.134725 0.759225 O\n0.607995 0.865275 0.240775 O\n0.892005 0.365275 0.740775 O\n0.107995 0.634725 0.259225 O\n0.498260 0.501996 0.401003 O\n0.501740 0.498004 0.598997 O\n0.998260 0.998004 0.098997 O\n0.001740 0.001996 0.901003 O\n0.168499 0.253392 0.660861 O\n0.831501 0.746608 0.339139 O\n0.668499 0.246608 0.839139 O\n0.331501 0.753392 0.160861 O\n0.191231 0.186829 0.908943 O\n0.808769 0.813171 0.091057 O\n0.691231 0.313171 0.591057 O\n0.308769 0.686829 0.408943 O\n0.657395 0.914122 0.755897 O\n0.342605 0.085878 0.244103 O\n0.157395 0.585878 0.744103 O\n0.842605 0.414122 0.255897 O\n0.689200 0.089772 0.984314 O\n0.310800 0.910228 0.015686 O\n0.189200 0.410228 0.515686 O\n0.810800 0.589772 0.484314 O\n0.450635 0.371854 0.728525 O\n0.549365 0.628146 0.271475 O\n0.950635 0.128146 0.771475 O\n0.049365 0.871854 0.228525 O\n0.279064 0.695273 0.567018 O\n0.720936 0.304727 0.432982 O\n0.779064 0.804727 0.932982 O\n0.220936 0.195273 0.067018 O\n0.189662 0.020691 0.625706 O\n0.810338 0.979309 0.374294 O\n0.689662 0.479309 0.874294 O\n0.310338 0.520691 0.125706 O\n0.210387 0.387374 0.934515 O\n0.789613 0.612626 0.065485 O\n0.710387 0.112626 0.565485 O\n0.289613 0.887374 0.434515 O\n0.173141 0.829521 0.822957 O\n0.826859 0.170479 0.177043 O\n0.673141 0.670479 0.677043 O\n0.326859 0.329521 0.322957 O\n0.295087 0.711256 0.000074 O\n0.704913 0.288744 0.999926 O\n0.795087 0.788744 0.499926 O\n0.204913 0.211256 0.500074 O\n0.428562 0.001105 0.879844 O\n0.571438 0.998895 0.120156 O\n0.928562 0.498895 0.620156 O\n0.071438 0.501105 0.379844 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.7306260780759362,
"density_atomic": 0.10467643306430323,
"volume": 1681.3717744077348,
"volume_molar": 5.753100849644514,
"formula_full": "Fe4 H72 C24 N24 O52",
"formula_reduced": "FeH18C6N6O13",
"formula_anonymous": "AB6C6D13E18",
"energy": -1148.55037528,
"energy_per_atom": -6.5258544050000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1095.13837528,
"band_gap": 3.2897,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0021409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.373000Z",
"spacegroup": 14
},
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
"structure_string": "Li9 Nb48 Cl120\n1.0\n17.156129 0.015961 -6.075478\n-8.554104 14.813155 -6.046733\n-0.009026 0.019514 18.200851\nLi Nb Cl\n9 48 120\ndirect\n0.249699 0.414127 0.163926 Li\n0.585625 0.249848 0.835515 Li\n0.413360 0.163574 0.249497 Li\n0.807664 0.750895 0.558117 Li\n0.943565 0.750624 0.693841 Li\n0.750296 0.192725 0.443061 Li\n0.807323 0.556913 0.249509 Li\n0.943343 0.693085 0.249843 Li\n0.749948 0.056911 0.306789 Li\n0.025515 0.482813 0.891999 Nb\n0.109880 0.976882 0.518942 Nb\n0.020184 0.475543 0.609831 Nb\n0.109859 0.633122 0.590924 Nb\n0.091503 0.457225 0.483943 Nb\n0.392033 0.908948 0.866255 Nb\n0.091521 0.134472 0.607739 Nb\n0.020444 0.044640 0.410350 Nb\n0.390998 0.980651 0.523812 Nb\n0.132298 0.608730 0.089501 Nb\n0.041907 0.411701 0.016306 Nb\n0.366510 0.410218 0.890887 Nb\n0.589454 0.980671 0.956422 Nb\n0.024088 0.042377 0.132901 Nb\n0.041214 0.130321 0.025548 Nb\n0.408878 0.890960 0.367100 Nb\n0.516132 0.908678 0.542087 Nb\n0.366797 0.457684 0.476408 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Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 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"elements": [
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],
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"volume_molar": 15.753548605692616,
"formula_full": "Li9 Nb48 Cl120",
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"updated_at": "2021-11-28T01:35:09Z",
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},
{
"id": "mp-705959",
"created_at": "2022-09-04T14:43:34.393807Z",
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},
{
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}
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}