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{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 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C\n0.103443 0.744323 0.611323 C\n0.540912 0.244323 0.111323 C\n0.896557 0.255677 0.388677 C\n0.937777 0.163384 0.920638 C\n0.021799 0.336616 0.579362 C\n0.062223 0.836616 0.079362 C\n0.978201 0.663384 0.420638 C\n0.302501 0.068297 0.959397 C\n0.330195 0.431703 0.540603 C\n0.697499 0.931703 0.040603 C\n0.669805 0.568297 0.459397 C\n0.914637 0.099510 0.674133 N\n0.688279 0.400490 0.825867 N\n0.085363 0.900490 0.325867 N\n0.311721 0.599510 0.174133 N\n0.796935 0.990545 0.758734 N\n0.546214 0.509455 0.741266 N\n0.203065 0.009455 0.241266 N\n0.453786 0.490545 0.258734 N\n0.038788 0.949622 0.746074 N\n0.734484 0.550378 0.753926 N\n0.961212 0.050378 0.253926 N\n0.265516 0.449622 0.246074 N\n0.348883 0.772859 0.857777 N\n0.979519 0.727141 0.642223 N\n0.651117 0.227141 0.142223 N\n0.020481 0.272859 0.357777 N\n0.481567 0.683374 0.951296 N\n0.116237 0.816626 0.548704 N\n0.518433 0.316626 0.048704 N\n0.883763 0.183374 0.451296 N\n0.542419 0.814801 0.859004 N\n0.216225 0.685199 0.640996 N\n0.457581 0.185199 0.140996 N\n0.783775 0.314801 0.359004 N\n0.711030 0.433498 0.023488 O\n0.168016 0.066502 0.476513 O\n0.288970 0.566502 0.976513 O\n0.831984 0.933498 0.523487 O\n0.104275 0.728613 0.832952 O\n0.665839 0.771387 0.667048 O\n0.895725 0.271387 0.167048 O\n0.334161 0.228613 0.332952 O\n0.288005 0.470310 0.762719 O\n0.521035 0.029690 0.737281 O\n0.711995 0.529690 0.237281 O\n0.478965 0.970310 0.262719 O\n0.792791 0.612676 0.954172 O\n0.359639 0.887324 0.545828 O\n0.207209 0.387324 0.045828 O\n0.640361 0.112676 0.454172 O\n0.932692 0.413188 0.874864 O\n0.220744 0.086812 0.625136 O\n0.067308 0.586812 0.125136 O\n0.779256 0.913188 0.374864 O\n0.986989 0.591990 0.795565 O\n0.374544 0.908010 0.704435 O\n0.013011 0.408010 0.204435 O\n0.625456 0.091990 0.295565 O\n0.078328 0.510384 0.921242 O\n0.509954 0.989616 0.578758 O\n0.921672 0.489616 0.078758 O\n0.490046 0.010384 0.421242 O\n0.023155 0.311760 0.006686 O\n0.341601 0.188240 0.493314 O\n0.976845 0.688240 0.993314 O\n0.658399 0.811760 0.506686 O\n0.807706 0.805121 0.870206 O\n0.483033 0.694879 0.629794 O\n0.192294 0.194879 0.129794 O\n0.516967 0.305121 0.370206 O\n0.111730 0.398048 0.708077 O\n0.217856 0.101952 0.791923 O\n0.888270 0.601952 0.291923 O\n0.782144 0.898048 0.208077 O\n0.217811 0.295984 0.846819 O\n0.360614 0.204016 0.653181 O\n0.782189 0.704016 0.153181 O\n0.639386 0.795984 0.346819 O\n0.520850 0.258269 0.839775 O\n0.618894 0.241731 0.660225 O\n0.479150 0.741731 0.160225 O\n0.381106 0.758269 0.339775 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Sn",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn-W",
"density": 3.2092983756224958,
"density_atomic": 0.08399252545677045,
"volume": 2095.4245516832834,
"volume_molar": 7.169853183066266,
"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
"formula_anonymous": "AB3C4D6E12F18",
"energy": -1157.79853316,
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"band_gap": 0.1794,
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"total_magnetization": 7.9974519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.057000Z",
"spacegroup": 15
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 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N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
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"Se",
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"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
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"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
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"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
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},
{
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"updated_at": "2021-11-28T01:37:26.405000Z",
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},
{
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},
{
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},
{
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"updated_at": "2021-11-28T01:38:06.574000Z",
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},
{
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0.236291 Te\n0.039732 0.753247 0.529172 Te\n0.960268 0.246753 0.470828 Te\n0.540324 0.759382 0.945814 Te\n0.948155 0.953366 0.263709 Te\n0.746753 0.039732 0.970828 Te\n0.552823 0.380342 0.462077 O\n0.446153 0.444923 0.609827 O\n0.530403 0.887158 0.932205 O\n0.947177 0.119658 0.462077 O\n0.112842 0.030403 0.432205 O\n0.053847 0.055077 0.609827 O\n0.887158 0.969597 0.567795 O\n0.055077 0.446153 0.890173 O\n0.553847 0.555077 0.390173 O\n0.380342 0.947177 0.037923 O\n0.944923 0.553847 0.109827 O\n0.969597 0.612842 0.932205 O\n0.880342 0.447177 0.962077 O\n0.387158 0.469597 0.432205 O\n0.444923 0.053847 0.890173 O\n0.030403 0.387158 0.067795 O\n0.052823 0.880342 0.537923 O\n0.555077 0.946153 0.109827 O\n0.619658 0.052823 0.962077 O\n0.469597 0.112842 0.067795 O\n0.119658 0.552823 0.037923 O\n0.612842 0.530403 0.567795 O\n0.447177 0.619658 0.537923 O\n0.946153 0.944923 0.390173 O\n0.750035 0.934901 0.042310 F\n0.452541 0.057448 0.638593 F\n0.148033 0.370384 0.763152 F\n0.235387 0.144805 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"updated_at": "2021-11-28T01:36:06.707000Z",
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},
{
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}
]
}