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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=104",
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"results": [
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
"energy_per_atom": -4.90702074213198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.5140862,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-680493",
"created_at": "2022-09-04T14:46:19.834867Z",
"structure_string": "K24 Co8 C48 N48\n1.0\n8.349064 0.000000 0.000000\n0.000000 10.365247 0.000000\n0.000000 0.000000 26.712044\nK Co C N\n24 8 48 48\ndirect\n0.253675 0.243817 0.628382 K\n0.748468 0.499151 0.249514 K\n0.253675 0.756183 0.371618 K\n0.009822 0.500000 0.000000 K\n0.248468 0.999151 0.750486 K\n0.992709 0.735618 0.628530 K\n0.994821 0.291145 0.872783 K\n0.492709 0.235618 0.371470 K\n0.494821 0.208855 0.872783 K\n0.492709 0.764382 0.628530 K\n0.753675 0.256183 0.628382 K\n0.992709 0.264382 0.371470 K\n0.248468 0.000849 0.249514 K\n0.503450 0.000000 0.500000 K\n0.748468 0.500849 0.750486 K\n0.509822 0.000000 0.000000 K\n0.256077 0.226418 0.125157 K\n0.256077 0.773582 0.874843 K\n0.756077 0.273582 0.125157 K\n0.756077 0.726418 0.874843 K\n0.994821 0.708855 0.127217 K\n0.753675 0.743817 0.371618 K\n0.003450 0.500000 0.500000 K\n0.494821 0.791145 0.127217 K\n0.750281 0.000613 0.249505 Co\n0.750281 0.999387 0.750495 Co\n0.499852 0.500000 0.000000 Co\n0.250281 0.500613 0.750495 Co\n0.496418 0.500000 0.500000 Co\n0.250281 0.499387 0.249505 Co\n0.996418 0.000000 0.500000 Co\n0.999852 0.000000 0.000000 Co\n0.244174 0.665640 0.722141 C\n0.597798 0.948268 0.296291 C\n0.097798 0.551732 0.296291 C\n0.407884 0.548621 0.297476 C\n0.498746 0.332364 0.028763 C\n0.844056 0.949804 0.047019 C\n0.907884 0.048621 0.702524 C\n0.904931 0.948395 0.797386 C\n0.342717 0.447697 0.452043 C\n0.154828 0.948747 0.047325 C\n0.590717 0.951704 0.797748 C\n0.090717 0.548296 0.797748 C\n0.755361 0.165202 0.777745 C\n0.255361 0.665202 0.222255 C\n0.090717 0.451704 0.202252 C\n0.342717 0.552303 0.547957 C\n0.097798 0.448268 0.703709 C\n0.755361 0.834798 0.222255 C\n0.407884 0.451379 0.702524 C\n0.344056 0.550196 0.047019 C\n0.404931 0.448395 0.202614 C\n0.653508 0.449482 0.453762 C\n0.498746 0.667636 0.971237 C\n0.344056 0.449804 0.952981 C\n0.153508 0.949482 0.546238 C\n0.842717 0.947697 0.547957 C\n0.842717 0.052303 0.452043 C\n0.654828 0.551253 0.047325 C\n0.998746 0.832364 0.971237 C\n0.255361 0.334798 0.777745 C\n0.153508 0.050518 0.453762 C\n0.844056 0.050196 0.952981 C\n0.744174 0.165640 0.277859 C\n0.499872 0.333019 0.529047 C\n0.597798 0.051732 0.703709 C\n0.590717 0.048296 0.202252 C\n0.244174 0.334360 0.277859 C\n0.653508 0.550518 0.546238 C\n0.904931 0.051605 0.202614 C\n0.154828 0.051253 0.952675 C\n0.744174 0.834360 0.722141 C\n0.999872 0.833019 0.470953 C\n0.999872 0.166981 0.529047 C\n0.654828 0.448747 0.952675 C\n0.499872 0.666981 0.470953 C\n0.404931 0.551605 0.797386 C\n0.998746 0.167636 0.028763 C\n0.907884 0.951379 0.297476 C\n0.497921 0.770081 0.952234 N\n0.751188 0.582719 0.575239 N\n0.748794 0.919180 0.077142 N\n0.498370 0.083575 0.675241 N\n0.500966 0.230210 0.547719 N\n0.003642 0.921941 0.327693 N\n0.758292 0.268031 0.796089 N\n0.751188 0.417281 0.424761 N\n0.997921 0.270081 0.047766 N\n0.248794 0.580820 0.077142 N\n0.498370 0.916425 0.324759 N\n0.258292 0.768031 0.203911 N\n0.993327 0.421534 0.172643 N\n0.500966 0.769790 0.452281 N\n0.998370 0.583575 0.324759 N\n0.006760 0.082063 0.174809 N\n0.503642 0.578059 0.327693 N\n0.000966 0.730210 0.452281 N\n0.251077 0.083821 0.923161 N\n0.248794 0.419180 0.922858 N\n0.240263 0.768968 0.704313 N\n0.746955 0.914160 0.577524 N\n0.506760 0.417937 0.174809 N\n0.751077 0.583821 0.076839 N\n0.740263 0.731032 0.704313 N\n0.993327 0.578466 0.827357 N\n0.251077 0.916179 0.076839 N\n0.503642 0.421941 0.672307 N\n0.251188 0.917281 0.575239 N\n0.240263 0.231032 0.295687 N\n0.000966 0.269790 0.547719 N\n0.493327 0.921534 0.827357 N\n0.998370 0.416425 0.675241 N\n0.748794 0.080820 0.922858 N\n0.497921 0.229919 0.047766 N\n0.003642 0.078059 0.672307 N\n0.258292 0.231969 0.796089 N\n0.997921 0.729919 0.952234 N\n0.251188 0.082719 0.424761 N\n0.246955 0.414160 0.422476 N\n0.740263 0.268968 0.295687 N\n0.006760 0.917937 0.825191 N\n0.506760 0.582063 0.825191 N\n0.751077 0.416179 0.923161 N\n0.746955 0.085840 0.422476 N\n0.493327 0.078466 0.172643 N\n0.246955 0.585840 0.577524 N\n0.758292 0.731969 0.203911 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"K",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-K-N",
"density": 1.9097975211271154,
"density_atomic": 0.05537138701673376,
"volume": 2311.6632415459844,
"volume_molar": 10.875907367427969,
"formula_full": "K24 Co8 C48 N48",
"formula_reduced": "K3Co(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -963.65982861,
"energy_per_atom": -7.528592411015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.33182861,
"band_gap": 3.8399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0146928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.168000Z",
"spacegroup": 30
},
{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
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"elements": [
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],
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"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
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"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
"formula_reduced": "Sr6Ca2MnFe7O20",
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"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 1
},
{
"id": "mp-850535",
"created_at": "2022-09-04T14:45:30.612062Z",
"structure_string": "K8 Mn12 H40 S16 O84\n1.0\n10.034777 0.000000 0.012167\n0.000000 9.940899 0.000000\n-4.632137 0.000000 18.843330\nK Mn H S O\n8 12 40 16 84\ndirect\n0.290117 0.989940 0.760612 K\n0.137104 0.149177 0.380699 K\n0.362896 0.649177 0.619301 K\n0.209883 0.489940 0.239388 K\n0.790117 0.510060 0.760612 K\n0.637104 0.350823 0.380699 K\n0.862896 0.850823 0.619301 K\n0.709883 0.010060 0.239388 K\n0.195591 0.343659 0.820171 Mn\n0.058786 0.785776 0.442995 Mn\n0.033208 0.132750 0.161950 Mn\n0.466792 0.632750 0.838050 Mn\n0.441214 0.285776 0.557005 Mn\n0.304409 0.843659 0.179829 Mn\n0.695591 0.156341 0.820171 Mn\n0.558786 0.714224 0.442995 Mn\n0.533208 0.367250 0.161950 Mn\n0.966792 0.867250 0.838050 Mn\n0.941214 0.214224 0.557005 Mn\n0.804409 0.656341 0.179829 Mn\n0.078983 0.464727 0.919496 H\n0.055042 0.425636 0.645987 H\n0.048009 0.673495 0.582515 H\n0.084056 0.364260 0.478107 H\n0.180298 0.353839 0.626432 H\n0.304899 0.516495 0.929553 H\n0.021119 0.652176 0.114014 H\n0.395384 0.825048 0.911200 H\n0.430659 0.422902 0.918710 H\n0.022532 0.239510 0.026082 H\n0.477468 0.739510 0.973918 H\n0.069341 0.922902 0.081290 H\n0.104616 0.325048 0.088800 H\n0.478881 0.152176 0.885986 H\n0.578983 0.035273 0.919496 H\n0.195101 0.016495 0.070447 H\n0.319702 0.853839 0.373568 H\n0.415944 0.864260 0.521893 H\n0.555042 0.074364 0.645987 H\n0.451991 0.173495 0.417485 H\n0.548009 0.826505 0.582515 H\n0.444958 0.925636 0.354013 H\n0.584056 0.135740 0.478107 H\n0.680298 0.146161 0.626432 H\n0.804899 0.983505 0.929553 H\n0.421017 0.964727 0.080504 H\n0.521119 0.847824 0.114014 H\n0.895384 0.674952 0.911200 H\n0.930659 0.077098 0.918710 H\n0.522532 0.260490 0.026082 H\n0.977468 0.760490 0.973918 H\n0.569341 0.577098 0.081290 H\n0.604616 0.174952 0.088800 H\n0.978881 0.347824 0.885986 H\n0.695101 0.483505 0.070447 H\n0.819702 0.646161 0.373568 H\n0.915944 0.635740 0.521893 H\n0.951991 0.326505 0.417485 H\n0.944958 0.574364 0.354013 H\n0.921017 0.535273 0.080504 H\n0.198837 0.086143 0.937019 S\n0.131082 0.658613 0.748973 S\n0.055417 0.858341 0.268866 S\n0.222344 0.023901 0.565554 S\n0.277656 0.523901 0.434446 S\n0.444583 0.358341 0.731134 S\n0.368918 0.158613 0.251027 S\n0.698837 0.413857 0.937019 S\n0.301163 0.586143 0.062981 S\n0.631082 0.841387 0.748973 S\n0.555417 0.641659 0.268866 S\n0.722344 0.476099 0.565554 S\n0.777656 0.976099 0.434446 S\n0.944583 0.141659 0.731134 S\n0.868918 0.341387 0.251027 S\n0.801163 0.913857 0.062981 S\n0.038201 0.418530 0.874376 O\n0.072026 0.153186 0.949120 O\n0.003799 0.704846 0.769544 O\n0.084794 0.199369 0.743982 O\n0.211449 0.546019 0.994063 O\n0.158996 0.964174 0.890975 O\n0.130194 0.507953 0.745764 O\n0.006562 0.301651 0.465016 O\n0.082640 0.376064 0.607771 O\n0.086675 0.046542 0.583537 O\n0.134223 0.713351 0.678184 O\n0.272539 0.181526 0.899076 O\n0.252361 0.708071 0.803522 O\n0.045457 0.005132 0.252366 O\n0.349955 0.479367 0.892849 O\n0.127812 0.844119 0.345382 O\n0.207551 0.918869 0.508127 O\n0.020274 0.273095 0.073767 O\n0.174454 0.477926 0.371890 O\n0.367037 0.286212 0.776269 O\n0.264774 0.151633 0.535907 O\n0.235226 0.651633 0.464093 O\n0.132963 0.786212 0.223731 O\n0.325546 0.977926 0.628110 O\n0.479726 0.773096 0.926233 O\n0.292449 0.418869 0.491873 O\n0.372188 0.344119 0.654618 O\n0.150044 0.979367 0.107151 O\n0.454543 0.505132 0.747634 O\n0.538201 0.081470 0.874376 O\n0.572026 0.346814 0.949120 O\n0.503799 0.795154 0.769544 O\n0.247639 0.208071 0.196478 O\n0.227461 0.681526 0.100924 O\n0.365777 0.213351 0.321816 O\n0.413325 0.546542 0.416463 O\n0.417360 0.876064 0.392229 O\n0.584794 0.300631 0.743982 O\n0.711449 0.953981 0.994063 O\n0.658996 0.535826 0.890975 O\n0.493438 0.801651 0.534984 O\n0.369806 0.007953 0.254236 O\n0.630194 0.992047 0.745764 O\n0.506562 0.198349 0.465016 O\n0.341004 0.464174 0.109025 O\n0.288551 0.046019 0.005937 O\n0.415206 0.699369 0.256018 O\n0.582640 0.123936 0.607771 O\n0.586675 0.453458 0.583537 O\n0.634223 0.786649 0.678184 O\n0.772539 0.318474 0.899076 O\n0.752361 0.791929 0.803522 O\n0.496201 0.204846 0.230456 O\n0.427974 0.653186 0.050880 O\n0.461799 0.918530 0.125624 O\n0.545457 0.494868 0.252366 O\n0.849955 0.020633 0.892849 O\n0.627812 0.655881 0.345382 O\n0.707551 0.581131 0.508127 O\n0.520274 0.226904 0.073767 O\n0.674454 0.022074 0.371890 O\n0.867037 0.213788 0.776269 O\n0.764774 0.348367 0.535907 O\n0.735226 0.848367 0.464093 O\n0.632963 0.713788 0.223731 O\n0.825546 0.522074 0.628110 O\n0.979726 0.726904 0.926233 O\n0.792449 0.081131 0.491873 O\n0.872188 0.155881 0.654618 O\n0.650045 0.520633 0.107151 O\n0.954543 0.994868 0.747634 O\n0.747639 0.291929 0.196478 O\n0.727461 0.818474 0.100924 O\n0.865777 0.286649 0.321816 O\n0.913325 0.953458 0.416463 O\n0.917360 0.623936 0.392229 O\n0.993438 0.698349 0.534984 O\n0.869806 0.492047 0.254236 O\n0.841004 0.035826 0.109025 O\n0.788551 0.453981 0.005937 O\n0.915206 0.800631 0.256018 O\n0.996201 0.295154 0.230456 O\n0.927974 0.846814 0.050880 O\n0.961799 0.581470 0.125624 O\n",
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"formula_full": "K8 Mn12 H40 S16 O84",
"formula_reduced": "K2Mn3H10S4O21",
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"updated_at": "2021-11-28T01:36:58.333000Z",
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},
{
"id": "mp-560160",
"created_at": "2022-09-04T14:39:27.786568Z",
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S\n0.221388 0.569138 0.470194 S\n0.721388 0.930862 0.029806 S\n0.778612 0.430862 0.470194 S\n0.278612 0.069138 0.029806 S\n0.569138 0.778612 0.529806 S\n0.930862 0.278612 0.970194 S\n0.430862 0.221388 0.529806 S\n0.069138 0.721388 0.970194 S\n0.172560 0.636354 0.245540 S\n0.672560 0.863646 0.254460 S\n0.827440 0.363646 0.245540 S\n0.327440 0.136354 0.254460 S\n0.636354 0.827440 0.754460 S\n0.863646 0.327440 0.745540 S\n0.363646 0.172560 0.754460 S\n0.136354 0.672560 0.745540 S\n0.910570 0.715898 0.435479 N\n0.410570 0.784102 0.064521 N\n0.089430 0.284102 0.435479 N\n0.589430 0.215898 0.064521 N\n0.715898 0.089430 0.564521 N\n0.784102 0.589430 0.935479 N\n0.284102 0.910570 0.564521 N\n0.215898 0.410570 0.935479 N\n",
"nsites": 184,
"nelements": 5,
"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 1.6008788004108798,
"density_atomic": 0.07977238501515947,
"volume": 2306.562602647943,
"volume_molar": 7.549154709183621,
"formula_full": "Cu8 H96 C40 S32 N8",
"formula_reduced": "CuH12C5S4N",
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"energy": -964.3080814800002,
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"updated_at": "2021-11-28T01:35:22.332000Z",
"spacegroup": 114
},
{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 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Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
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"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
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"energy": -1024.93168621,
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"total_magnetization": 9.1e-06,
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"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
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