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{
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{
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"structure_string": "In16 Bi8 Pb3 S38\n1.0\n7.785979 0.000000 0.000000\n-1.944049 14.675121 0.000000\n-1.955518 -6.579158 13.400643\nIn Bi Pb S\n16 8 3 38\ndirect\n0.013791 0.919993 0.135813 In\n0.513764 0.920049 0.135205 In\n0.986567 0.079289 0.863600 In\n0.485972 0.079611 0.863633 In\n0.175622 0.105293 0.596640 In\n0.675955 0.107354 0.596952 In\n0.824377 0.894778 0.404247 In\n0.324810 0.895274 0.404218 In\n0.814253 0.144297 0.115529 In\n0.314517 0.144251 0.115666 In\n0.181072 0.853972 0.882448 In\n0.688111 0.854116 0.882521 In\n0.975111 0.657938 0.241891 In\n0.476215 0.658125 0.241697 In\n0.021777 0.341882 0.754725 In\n0.525734 0.341896 0.754944 In\n0.151296 0.219130 0.382087 Bi\n0.651693 0.218145 0.384411 Bi\n0.849009 0.777176 0.620571 Bi\n0.347412 0.779893 0.612562 Bi\n0.384311 0.597503 0.939028 Bi\n0.886458 0.601127 0.941535 Bi\n0.613765 0.399558 0.054040 Bi\n0.113918 0.398910 0.054567 Bi\n0.291860 0.521712 0.635056 Pb\n0.208247 0.480506 0.365374 Pb\n0.710507 0.479832 0.369869 Pb\n0.027579 0.845809 0.267284 S\n0.527871 0.846164 0.267031 S\n0.974754 0.155174 0.734302 S\n0.471093 0.155401 0.734093 S\n0.179294 0.946032 0.770316 S\n0.679794 0.946060 0.770265 S\n0.820184 0.055176 0.230626 S\n0.322722 0.055090 0.230673 S\n0.327213 0.401441 0.909678 S\n0.828126 0.402789 0.908868 S\n0.673454 0.597432 0.093693 S\n0.170140 0.597250 0.093720 S\n0.295850 0.204771 0.978343 S\n0.795727 0.204863 0.977888 S\n0.704555 0.796279 0.021854 S\n0.203628 0.796383 0.022078 S\n0.111795 0.911601 0.530766 S\n0.612143 0.912862 0.531213 S\n0.889410 0.088738 0.468777 S\n0.387051 0.088860 0.468539 S\n0.234219 0.304529 0.634204 S\n0.732553 0.299929 0.632979 S\n0.765526 0.695389 0.365437 S\n0.266226 0.695840 0.365045 S\n0.500497 0.000089 0.000257 S\n0.000447 0.003009 0.000892 S\n0.917121 0.465791 0.206896 S\n0.419513 0.465887 0.206678 S\n0.084737 0.534621 0.797613 S\n0.580511 0.534354 0.797280 S\n0.053865 0.635053 0.549491 S\n0.539050 0.635423 0.549503 S\n0.958261 0.364537 0.449195 S\n0.449281 0.364518 0.449006 S\n0.380231 0.740624 0.778316 S\n0.880145 0.739026 0.780491 S\n0.620437 0.260377 0.222823 S\n0.119967 0.260120 0.220555 S\n",
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"elements": [
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"Pb",
"S"
],
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"density_atomic": 0.04245147653044803,
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"band_gap": 0.0,
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"total_magnetization": 0.0017805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.620000Z",
"spacegroup": 1
},
{
"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",
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"nelements": 6,
"elements": [
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"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,
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"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-1222562",
"created_at": "2022-09-04T14:42:01.772249Z",
"structure_string": "Li3 Mn8 O16\n1.0\n5.947025 0.000000 0.000000\n0.000000 5.947025 0.000000\n0.000000 0.000000 8.360635\nLi Mn O\n3 8 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.750665 Li\n0.000000 0.500000 0.249335 Li\n0.500000 0.750863 0.377011 Mn\n0.000000 0.250974 0.871546 Mn\n0.250974 0.000000 0.128454 Mn\n0.750863 0.500000 0.622989 Mn\n0.749026 0.000000 0.128454 Mn\n0.249137 0.500000 0.622989 Mn\n0.500000 0.249137 0.377011 Mn\n0.000000 0.749026 0.871546 Mn\n0.500000 0.272853 0.608699 O\n0.000000 0.781859 0.113563 O\n0.272853 0.500000 0.391301 O\n0.781859 0.000000 0.886437 O\n0.727147 0.500000 0.391301 O\n0.218141 0.000000 0.886437 O\n0.500000 0.727147 0.608699 O\n0.000000 0.218141 0.113563 O\n0.500000 0.215657 0.144295 O\n0.000000 0.726188 0.635504 O\n0.726188 0.000000 0.364496 O\n0.215657 0.500000 0.855705 O\n0.273812 0.000000 0.364496 O\n0.784343 0.500000 0.855705 O\n0.500000 0.784343 0.144295 O\n0.000000 0.273812 0.635504 O\n",
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"formula_full": "Li3 Mn8 O16",
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"updated_at": "2021-11-28T01:35:33.976000Z",
"spacegroup": 115
}
]
}