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"structure_string": "Cu8 P16 H144 C48 Cl8\n1.0\n14.083640 -0.000000 0.000000\n0.000000 14.083640 -0.000000\n0.000000 -0.000000 14.083640\nCu P H C Cl\n8 16 144 48 8\ndirect\n0.956380 0.456380 0.043620 Cu\n0.456380 0.043620 0.956380 Cu\n0.043620 0.956380 0.456380 Cu\n0.543620 0.543620 0.543620 Cu\n0.634006 0.134006 0.365994 Cu\n0.134006 0.365994 0.634006 Cu\n0.365994 0.634006 0.134006 Cu\n0.865994 0.865994 0.865994 Cu\n0.050245 0.550245 0.949755 P\n0.550245 0.949755 0.050245 P\n0.949755 0.050245 0.550245 P\n0.449755 0.449755 0.449755 P\n0.026669 0.437746 0.189262 P\n0.810738 0.526669 0.062254 P\n0.937746 0.310738 0.973331 P\n0.526669 0.062254 0.810738 P\n0.310738 0.973331 0.937746 P\n0.437746 0.189262 0.026669 P\n0.973331 0.937746 0.310738 P\n0.189262 0.026669 0.437746 P\n0.062254 0.810738 0.526669 P\n0.473331 0.562254 0.689262 P\n0.689262 0.473331 0.562254 P\n0.562254 0.689262 0.473331 P\n0.060077 0.621852 0.792977 H\n0.207023 0.560077 0.878148 H\n0.121852 0.707023 0.939923 H\n0.560077 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"nsites": 224,
"nelements": 5,
"elements": [
"Cu",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-P",
"density": 1.1943560734216816,
"density_atomic": 0.08018687199990304,
"volume": 2793.474722399333,
"volume_molar": 7.5101330302637095,
"formula_full": "Cu8 P16 H144 C48 Cl8",
"formula_reduced": "CuP2H18C6Cl",
"formula_anonymous": "ABC2D6E18",
"energy": -1123.08974827,
"energy_per_atom": -5.0137935190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1118.17774827,
"band_gap": 2.9917,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.007549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.741000Z",
"spacegroup": 198
},
{
"id": "mp-1196753",
"created_at": "2022-09-04T14:44:16.531174Z",
"structure_string": "Na16 Mg16 P48 O144\n1.0\n14.432070 0.000000 0.000000\n0.000000 14.432070 -0.000000\n0.000000 0.000000 14.432070\nNa Mg P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 Na\n0.250280 0.749720 0.249720 Na\n0.749720 0.249720 0.250280 Na\n0.249720 0.250280 0.749720 Na\n0.750280 0.750280 0.750280 Na\n0.749720 0.250280 0.750280 Na\n0.250280 0.750280 0.749720 Na\n0.750280 0.749720 0.250280 Na\n0.249720 0.249720 0.249720 Na\n0.370256 0.629744 0.129744 Mg\n0.629744 0.129744 0.370256 Mg\n0.129744 0.370256 0.629744 Mg\n0.870256 0.870256 0.870256 Mg\n0.629744 0.370256 0.870256 Mg\n0.370256 0.870256 0.629744 Mg\n0.870256 0.629744 0.370256 Mg\n0.129744 0.129744 0.129744 Mg\n0.125092 0.874908 0.374908 Mg\n0.874908 0.374908 0.125092 Mg\n0.374908 0.125092 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},
{
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"created_at": "2022-09-04T14:46:08.303290Z",
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},
{
"id": "mp-1195132",
"created_at": "2022-09-04T14:41:12.016635Z",
"structure_string": "Si16 Mo4 H144 C48 N8 O8\n1.0\n11.440457 0.000000 0.000000\n0.000000 19.148803 0.000000\n0.000000 0.000000 13.907057\nSi Mo H C N O\n16 4 144 48 8 8\ndirect\n0.299071 0.095513 0.050942 Si\n0.799071 0.404487 0.449058 Si\n0.700929 0.595513 0.949058 Si\n0.200929 0.904487 0.550942 Si\n0.700929 0.904487 0.949058 Si\n0.200929 0.595513 0.550942 Si\n0.299071 0.404487 0.050942 Si\n0.799071 0.095513 0.449058 Si\n0.900166 0.250000 0.102875 Si\n0.400166 0.250000 0.397125 Si\n0.099834 0.750000 0.897125 Si\n0.599834 0.750000 0.602875 Si\n0.928697 0.250000 0.878762 Si\n0.428697 0.250000 0.621238 Si\n0.071303 0.750000 0.121238 Si\n0.571303 0.750000 0.378762 Si\n0.160536 0.250000 0.018098 Mo\n0.660536 0.250000 0.481902 Mo\n0.839464 0.750000 0.981902 Mo\n0.339464 0.750000 0.518098 Mo\n0.501980 0.074583 0.000927 H\n0.001980 0.425417 0.499073 H\n0.498020 0.574583 0.999073 H\n0.998020 0.925417 0.500927 H\n0.498020 0.925417 0.999073 H\n0.998020 0.574583 0.500927 H\n0.501980 0.425417 0.000927 H\n0.001980 0.074583 0.499073 H\n0.499234 0.146734 0.081345 H\n0.999234 0.353266 0.418655 H\n0.500766 0.646734 0.918655 H\n0.000766 0.853266 0.581345 H\n0.500766 0.853266 0.918655 H\n0.000766 0.646734 0.581345 H\n0.499234 0.353266 0.081345 H\n0.999234 0.146734 0.418655 H\n0.452727 0.156932 0.959287 H\n0.952727 0.343068 0.540713 H\n0.547273 0.656932 0.040713 H\n0.047273 0.843068 0.459287 H\n0.547273 0.843068 0.040713 H\n0.047273 0.656932 0.459287 H\n0.452727 0.343068 0.959287 H\n0.952727 0.156932 0.540713 H\n0.296140 0.007072 0.920709 H\n0.796140 0.492928 0.579291 H\n0.703860 0.507072 0.079291 H\n0.203860 0.992928 0.420709 H\n0.703860 0.992928 0.079291 H\n0.203860 0.507072 0.420709 H\n0.296140 0.492928 0.920709 H\n0.796140 0.007072 0.579291 H\n0.266238 0.092468 0.878521 H\n0.766238 0.407532 0.621479 H\n0.733762 0.592468 0.121479 H\n0.233762 0.907532 0.378521 H\n0.733762 0.907532 0.121479 H\n0.233762 0.592468 0.378521 H\n0.266238 0.407532 0.878521 H\n0.766238 0.092468 0.621479 H\n0.152798 0.042416 0.932183 H\n0.652798 0.457584 0.567817 H\n0.847202 0.542416 0.067817 H\n0.347202 0.957584 0.432183 H\n0.847202 0.957584 0.067817 H\n0.347202 0.542416 0.432183 H\n0.152798 0.457584 0.932183 H\n0.652798 0.042416 0.567817 H\n0.352195 0.987710 0.137525 H\n0.852195 0.512290 0.362475 H\n0.647805 0.487710 0.862475 H\n0.147805 0.012290 0.637525 H\n0.647805 0.012290 0.862475 H\n0.147805 0.487710 0.637525 H\n0.352195 0.512290 0.137525 H\n0.852195 0.987710 0.362475 H\n0.220237 0.020672 0.188021 H\n0.720237 0.479328 0.311979 H\n0.779763 0.520672 0.811979 H\n0.279763 0.979328 0.688021 H\n0.779763 0.979328 0.811979 H\n0.279763 0.520672 0.688021 H\n0.220237 0.479328 0.188021 H\n0.720237 0.020672 0.311979 H\n0.356118 0.061103 0.215136 H\n0.856118 0.438897 0.284864 H\n0.643882 0.561103 0.784864 H\n0.143882 0.938897 0.715136 H\n0.643882 0.938897 0.784864 H\n0.143882 0.561103 0.715136 H\n0.356118 0.438897 0.215136 H\n0.856118 0.061103 0.284864 H\n0.941180 0.250000 0.275430 H\n0.441180 0.250000 0.224570 H\n0.058820 0.750000 0.724570 H\n0.558820 0.750000 0.775430 H\n0.053648 0.203310 0.214982 H\n0.553648 0.296690 0.285018 H\n0.946352 0.703310 0.785018 H\n0.446352 0.796690 0.714982 H\n0.946352 0.796690 0.785018 H\n0.446352 0.703310 0.714982 H\n0.053648 0.296690 0.214982 H\n0.553648 0.203310 0.285018 H\n0.754439 0.173377 0.177975 H\n0.254439 0.326623 0.322025 H\n0.245561 0.673377 0.822025 H\n0.745561 0.826623 0.677975 H\n0.245561 0.826623 0.822025 H\n0.745561 0.673377 0.677975 H\n0.754439 0.326623 0.177975 H\n0.254439 0.173377 0.322025 H\n0.857444 0.122305 0.112517 H\n0.357444 0.377695 0.387483 H\n0.142556 0.622305 0.887483 H\n0.642556 0.877695 0.612517 H\n0.142556 0.877695 0.887483 H\n0.642556 0.622305 0.612517 H\n0.857444 0.377695 0.112517 H\n0.357444 0.122305 0.387483 H\n0.742633 0.166454 0.051054 H\n0.242633 0.333546 0.448946 H\n0.257367 0.666454 0.948946 H\n0.757367 0.833546 0.551054 H\n0.257367 0.833546 0.948946 H\n0.757367 0.666454 0.551054 H\n0.742633 0.333546 0.051054 H\n0.242633 0.166454 0.448946 H\n0.737835 0.250000 0.802580 H\n0.237835 0.250000 0.697420 H\n0.262165 0.750000 0.197420 H\n0.762165 0.750000 0.302580 H\n0.725804 0.203507 0.912426 H\n0.225804 0.296493 0.587574 H\n0.274196 0.703507 0.087574 H\n0.774196 0.796493 0.412426 H\n0.274196 0.796493 0.087574 H\n0.774196 0.703507 0.412426 H\n0.725804 0.296493 0.912426 H\n0.225804 0.203507 0.587574 H\n0.937452 0.173945 0.738086 H\n0.437452 0.326055 0.761914 H\n0.062548 0.673945 0.261914 H\n0.562548 0.826055 0.238086 H\n0.062548 0.826055 0.261914 H\n0.562548 0.673945 0.238086 H\n0.937452 0.326055 0.738086 H\n0.437452 0.173945 0.761914 H\n0.946726 0.122114 0.844416 H\n0.446726 0.377886 0.655584 H\n0.053274 0.622114 0.155584 H\n0.553274 0.877886 0.344416 H\n0.053274 0.877886 0.155584 H\n0.553274 0.622114 0.344416 H\n0.946726 0.377886 0.844416 H\n0.446726 0.122114 0.655584 H\n0.071777 0.169244 0.802754 H\n0.571777 0.330756 0.697246 H\n0.928223 0.669244 0.197246 H\n0.428223 0.830756 0.302754 H\n0.928223 0.830756 0.197246 H\n0.428223 0.669244 0.302754 H\n0.071777 0.330756 0.802754 H\n0.571777 0.169244 0.697246 H\n0.452710 0.121706 0.021646 C\n0.952710 0.378294 0.478354 C\n0.547290 0.621706 0.978354 C\n0.047290 0.878294 0.521646 C\n0.547290 0.878294 0.978354 C\n0.047290 0.621706 0.521646 C\n0.452710 0.378294 0.021646 C\n0.952710 0.121706 0.478354 C\n0.246172 0.054935 0.936182 C\n0.746172 0.445065 0.563818 C\n0.753828 0.554935 0.063818 C\n0.253828 0.945065 0.436182 C\n0.753828 0.945065 0.063818 C\n0.253828 0.554935 0.436182 C\n0.246172 0.445065 0.936182 C\n0.746172 0.054935 0.563818 C\n0.305214 0.035742 0.157777 C\n0.805214 0.464258 0.342223 C\n0.694786 0.535742 0.842223 C\n0.194786 0.964258 0.657777 C\n0.694786 0.964258 0.842223 C\n0.194786 0.535742 0.657777 C\n0.305214 0.464258 0.157777 C\n0.805214 0.035742 0.342223 C\n0.997920 0.250000 0.211470 C\n0.497920 0.250000 0.288530 C\n0.002080 0.750000 0.788530 C\n0.502080 0.750000 0.711470 C\n0.804982 0.170334 0.110688 C\n0.304982 0.329666 0.389312 C\n0.195018 0.670334 0.889312 C\n0.695018 0.829666 0.610688 C\n0.195018 0.829666 0.889312 C\n0.695018 0.670334 0.610688 C\n0.804982 0.329666 0.110688 C\n0.304982 0.170334 0.389312 C\n0.764159 0.250000 0.878793 C\n0.264159 0.250000 0.621207 C\n0.235841 0.750000 0.121207 C\n0.735841 0.750000 0.378793 C\n0.976368 0.170757 0.810359 C\n0.476368 0.329243 0.689641 C\n0.023632 0.670757 0.189641 C\n0.523632 0.829243 0.310359 C\n0.023632 0.829243 0.189641 C\n0.523632 0.670757 0.310359 C\n0.976368 0.329243 0.810359 C\n0.476368 0.170757 0.689641 C\n0.212828 0.250000 0.906001 N\n0.712828 0.250000 0.593999 N\n0.787172 0.750000 0.093999 N\n0.287172 0.750000 0.406001 N\n0.988615 0.250000 0.997678 N\n0.488615 0.250000 0.502322 N\n0.011385 0.750000 0.002322 N\n0.511385 0.750000 0.497678 N\n0.216765 0.165648 0.079598 O\n0.716765 0.334352 0.420402 O\n0.783235 0.665648 0.920402 O\n0.283235 0.834352 0.579598 O\n0.783235 0.834352 0.920402 O\n0.283235 0.665648 0.579598 O\n0.216765 0.334352 0.079598 O\n0.716765 0.165648 0.420402 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 0.9782572794635165,
"density_atomic": 0.07483669645086466,
"volume": 3046.6336812408254,
"volume_molar": 8.047042487977729,
"formula_full": "Si16 Mo4 H144 C48 N8 O8",
"formula_reduced": "Si4MoH36C12(NO)2",
"formula_anonymous": "AB2C2D4E12F36",
"energy": -1243.7910055,
"energy_per_atom": -5.4552237083333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1222.5990055,
"band_gap": 3.6819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0770945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.570000Z",
"spacegroup": 62
},
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
"structure_string": "K24 Mg24 Mo36 O144\n1.0\n0.000000 10.785469 0.000000\n0.000000 0.000000 10.796036\n32.362899 0.000000 0.000000\nK Mg Mo O\n24 24 36 144\ndirect\n0.309758 0.319030 0.938410 K\n0.690242 0.819030 0.561590 K\n0.190242 0.680970 0.438410 K\n0.809758 0.180970 0.061590 K\n0.679334 0.825623 0.895481 K\n0.320666 0.325623 0.604519 K\n0.820666 0.174377 0.395481 K\n0.179334 0.674377 0.104519 K\n0.185308 0.687781 0.774839 K\n0.814692 0.187781 0.725161 K\n0.314692 0.312219 0.274839 K\n0.685308 0.812219 0.225161 K\n0.466046 0.046918 0.815011 K\n0.533954 0.546918 0.684989 K\n0.033954 0.953082 0.315011 K\n0.966046 0.453082 0.184989 K\n0.037991 0.967596 0.977280 K\n0.962009 0.467596 0.522720 K\n0.462009 0.032404 0.477280 K\n0.537991 0.532404 0.022720 K\n0.926280 0.460194 0.844246 K\n0.073720 0.960194 0.655754 K\n0.573720 0.539806 0.344246 K\n0.426280 0.039806 0.155754 K\n0.601186 0.371723 0.792967 Mg\n0.398814 0.871723 0.707033 Mg\n0.898814 0.628277 0.292967 Mg\n0.101186 0.128277 0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 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O\n0.992724 0.043459 0.836778 O\n0.007276 0.543459 0.663222 O\n0.492724 0.456541 0.163222 O\n0.336778 0.507276 0.956541 O\n0.836778 0.992724 0.043459 O\n0.663222 0.007276 0.543459 O\n0.163222 0.492724 0.456541 O\n",
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"nelements": 3,
"elements": [
"Be",
"N",
"O"
],
"chemical_system": "Be-N-O",
"density": 2.062942292018024,
"density_atomic": 0.08495534739367307,
"volume": 2730.846345962654,
"volume_molar": 7.088595297120156,
"formula_full": "Be32 N48 O152",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -1587.48279943,
"energy_per_atom": -6.842598273405172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1483.05879943,
"band_gap": 3.7157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
"id": "mp-1202312",
"created_at": "2022-09-04T14:39:49.476357Z",
"structure_string": "Si16 Sb4 H152 C56 Cl4\n1.0\n12.456784 0.000000 0.000000\n0.000000 13.223103 0.000000\n-6.795498 0.000000 17.296436\nSi Sb H C Cl\n16 4 152 56 4\ndirect\n0.373347 0.251437 0.545687 Si\n0.373347 0.248563 0.045687 Si\n0.626653 0.748563 0.454313 Si\n0.626653 0.751437 0.954313 Si\n0.466176 0.139050 0.711875 Si\n0.466176 0.360950 0.211875 Si\n0.533824 0.860950 0.288125 Si\n0.533824 0.639050 0.788125 Si\n0.068429 0.362187 0.682612 Si\n0.068429 0.137813 0.182612 Si\n0.931571 0.637813 0.317388 Si\n0.931571 0.862187 0.817388 Si\n0.903886 0.234435 0.534201 Si\n0.903886 0.265565 0.034201 Si\n0.096114 0.765565 0.465799 Si\n0.096114 0.734435 0.965799 Si\n0.172678 0.148959 0.604111 Sb\n0.172678 0.351041 0.104111 Sb\n0.827322 0.851041 0.395889 Sb\n0.827322 0.648959 0.895889 Sb\n0.345608 0.289734 0.666793 H\n0.345608 0.210266 0.166793 H\n0.654392 0.710266 0.333207 H\n0.654392 0.789734 0.833207 H\n0.437630 0.164416 0.450490 H\n0.437630 0.335584 0.950490 H\n0.562370 0.835584 0.549510 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H\n0.362799 0.526842 0.193114 H\n0.637201 0.026842 0.306886 H\n0.637201 0.473158 0.806886 H\n0.079249 0.330466 0.556673 H\n0.079249 0.169534 0.056673 H\n0.920751 0.669534 0.443327 H\n0.920751 0.830466 0.943327 H\n0.215645 0.422185 0.802904 H\n0.215645 0.077815 0.302904 H\n0.784355 0.577815 0.197096 H\n0.784355 0.922185 0.697096 H\n0.277527 0.409041 0.731255 H\n0.277527 0.090959 0.231255 H\n0.722473 0.590959 0.268745 H\n0.722473 0.909041 0.768745 H\n0.255005 0.299753 0.780631 H\n0.255005 0.200247 0.280631 H\n0.744995 0.700247 0.219369 H\n0.744995 0.799753 0.719369 H\n0.982297 0.369581 0.783527 H\n0.982297 0.130419 0.283527 H\n0.017703 0.630419 0.216473 H\n0.017703 0.869581 0.716473 H\n0.002831 0.241942 0.760722 H\n0.002831 0.258058 0.260722 H\n0.997169 0.758058 0.239278 H\n0.997169 0.741942 0.739278 H\n0.883259 0.313407 0.698811 H\n0.883259 0.186593 0.198811 H\n0.116741 0.686593 0.301189 H\n0.116741 0.813407 0.801189 H\n0.934276 0.505310 0.613630 H\n0.934276 0.994690 0.113630 H\n0.065724 0.494690 0.386370 H\n0.065724 0.005310 0.886370 H\n0.074495 0.520865 0.610760 H\n0.074495 0.979135 0.110760 H\n0.925505 0.479135 0.389240 H\n0.925505 0.020865 0.889240 H\n0.049471 0.547461 0.696862 H\n0.049471 0.952539 0.196862 H\n0.950529 0.452539 0.303138 H\n0.950529 0.047461 0.803138 H\n0.808170 0.175082 0.399796 H\n0.808170 0.324918 0.899796 H\n0.191830 0.824918 0.600204 H\n0.191830 0.675082 0.100204 H\n0.952000 0.129966 0.436596 H\n0.952000 0.370034 0.936596 H\n0.048000 0.870034 0.563404 H\n0.048000 0.629966 0.063404 H\n0.923168 0.257839 0.405340 H\n0.923168 0.242161 0.905340 H\n0.076832 0.742161 0.594660 H\n0.076832 0.757839 0.094660 H\n0.813223 0.402764 0.487323 H\n0.813223 0.097236 0.987323 H\n0.186777 0.597236 0.512677 H\n0.186777 0.902764 0.012677 H\n0.789519 0.367803 0.572737 H\n0.789519 0.132197 0.072737 H\n0.210481 0.632197 0.427263 H\n0.210481 0.867803 0.927263 H\n0.708823 0.309251 0.483186 H\n0.708823 0.190749 0.983186 H\n0.291177 0.690749 0.516814 H\n0.291177 0.809251 0.016814 H\n0.769691 0.098610 0.539240 H\n0.769691 0.401390 0.039240 H\n0.230309 0.901390 0.460760 H\n0.230309 0.598610 0.960760 H\n0.852316 0.140572 0.634660 H\n0.852316 0.359428 0.134660 H\n0.147684 0.859428 0.365340 H\n0.147684 0.640572 0.865340 H\n0.914440 0.057713 0.585398 H\n0.914440 0.442287 0.085398 H\n0.085560 0.942287 0.414602 H\n0.085560 0.557713 0.914602 H\n0.347190 0.217097 0.638019 C\n0.347190 0.282903 0.138019 C\n0.652810 0.782903 0.361981 C\n0.652810 0.717097 0.861981 C\n0.427197 0.140834 0.504355 C\n0.427197 0.359166 0.004355 C\n0.572803 0.859166 0.495645 C\n0.572803 0.640834 0.995645 C\n0.477042 0.360735 0.563947 C\n0.477042 0.139265 0.063947 C\n0.522958 0.639265 0.436053 C\n0.522958 0.860735 0.936053 C\n0.237035 0.295790 0.466789 C\n0.237035 0.204210 0.966789 C\n0.762965 0.704210 0.533211 C\n0.762965 0.795790 0.033211 C\n0.473022 0.163841 0.813272 C\n0.473022 0.336159 0.313272 C\n0.526978 0.836159 0.186728 C\n0.526978 0.663841 0.686728 C\n0.614019 0.174669 0.713570 C\n0.614019 0.325331 0.213570 C\n0.385981 0.825331 0.286430 C\n0.385981 0.674669 0.786430 C\n0.445829 0.999114 0.691750 C\n0.445829 0.500886 0.191750 C\n0.554171 0.000886 0.308250 C\n0.554171 0.499114 0.808250 C\n0.055871 0.279040 0.595703 C\n0.055871 0.220960 0.095703 C\n0.944129 0.720960 0.404297 C\n0.944129 0.779040 0.904297 C\n0.219204 0.373139 0.755801 C\n0.219204 0.126861 0.255801 C\n0.780796 0.626861 0.244199 C\n0.780796 0.873139 0.744199 C\n0.974876 0.317223 0.735886 C\n0.974876 0.182777 0.235886 C\n0.025124 0.682777 0.264114 C\n0.025124 0.817223 0.764114 C\n0.026718 0.495900 0.646975 C\n0.026718 0.004100 0.146975 C\n0.973282 0.504100 0.353025 C\n0.973282 0.995900 0.853025 C\n0.897481 0.195901 0.435071 C\n0.897481 0.304099 0.935071 C\n0.102519 0.804099 0.564929 C\n0.102519 0.695901 0.064929 C\n0.794423 0.338960 0.518684 C\n0.794423 0.161040 0.018684 C\n0.205577 0.661040 0.481316 C\n0.205577 0.838960 0.981316 C\n0.856151 0.122566 0.577998 C\n0.856151 0.377434 0.077998 C\n0.143849 0.877434 0.422002 C\n0.143849 0.622566 0.922002 C\n0.175247 0.087756 0.728051 Cl\n0.175247 0.412244 0.228051 Cl\n0.824753 0.912244 0.271949 Cl\n0.824753 0.587756 0.771949 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"Sb",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sb-Si",
"density": 1.1097522935729047,
"density_atomic": 0.08143142710113037,
"volume": 2849.022892744803,
"volume_molar": 7.395352107142924,
"formula_full": "Si16 Sb4 H152 C56 Cl4",
"formula_reduced": "Si4SbH38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -1193.5166865899998,
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H\n0.240427 0.209749 0.859569 H\n0.759573 0.709749 0.640431 H\n0.759573 0.790251 0.140431 H\n0.240427 0.290251 0.359569 H\n0.174584 0.640483 0.534920 C\n0.825416 0.140483 0.965080 C\n0.825416 0.359517 0.465080 C\n0.174584 0.859517 0.034920 C\n0.159997 0.786537 0.650915 C\n0.840003 0.286537 0.849085 C\n0.840003 0.213463 0.349085 C\n0.159997 0.713463 0.150915 C\n0.136427 0.550425 0.825938 C\n0.863573 0.050425 0.674062 C\n0.863573 0.449575 0.174062 C\n0.136427 0.949575 0.325938 C\n0.264731 0.128597 0.623468 C\n0.735269 0.628597 0.876532 C\n0.735269 0.871403 0.376532 C\n0.264731 0.371403 0.123468 C\n0.330902 0.817417 0.795787 C\n0.669098 0.317417 0.704213 C\n0.669098 0.182583 0.204213 C\n0.330902 0.682583 0.295787 C\n0.084026 0.171106 0.577420 C\n0.915974 0.671106 0.922580 C\n0.915974 0.828894 0.422580 C\n0.084026 0.328894 0.077420 C\n0.384283 0.411032 0.583952 C\n0.615717 0.911032 0.916048 C\n0.615717 0.588968 0.416048 C\n0.384283 0.088968 0.083952 C\n0.058254 0.430109 0.697214 C\n0.941746 0.930109 0.802786 C\n0.941746 0.569891 0.302786 C\n0.058254 0.069891 0.197214 C\n0.453930 0.590942 0.725666 C\n0.546070 0.090942 0.774334 C\n0.546070 0.409058 0.274334 C\n0.453930 0.909058 0.225666 C\n0.417023 0.378704 0.823953 C\n0.582977 0.878704 0.676047 C\n0.582977 0.621296 0.176047 C\n0.417023 0.121296 0.323953 C\n0.345463 0.664214 0.911841 C\n0.654537 0.164214 0.588159 C\n0.654537 0.335786 0.088159 C\n0.345463 0.835786 0.411841 C\n0.181913 0.190203 0.805440 C\n0.818087 0.690203 0.694560 C\n0.818087 0.809797 0.194560 C\n0.181913 0.309797 0.305440 C\n0.279397 0.523396 0.716891 N\n0.720603 0.023396 0.783109 N\n0.720603 0.476604 0.283109 N\n0.279397 0.976604 0.216891 N\n0.205584 0.690474 0.637303 N\n0.794416 0.190474 0.862697 N\n0.794416 0.309526 0.362697 N\n0.205584 0.809526 0.137303 N\n0.138834 0.472551 0.743570 N\n0.861166 0.972551 0.756430 N\n0.861166 0.527449 0.256430 N\n0.138834 0.027449 0.243570 N\n0.211461 0.349003 0.644314 N\n0.788539 0.849003 0.855686 N\n0.788539 0.650997 0.355686 N\n0.211461 0.150997 0.144314 N\n0.311446 0.705077 0.806373 N\n0.688554 0.205077 0.693627 N\n0.688554 0.294923 0.193627 N\n0.311446 0.794923 0.306373 N\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8279304949592635,
"density_atomic": 0.08783118308875906,
"volume": 2641.430888680494,
"volume_molar": 6.856495094588718,
"formula_full": "Si8 B8 H148 C48 N20",
"formula_reduced": "Si2B2H37C12N5",
"formula_anonymous": "A2B2C5D12E37",
"energy": -1275.39193213,
"energy_per_atom": -5.497379017801724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1268.17193213,
"band_gap": 3.2505,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.086593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.837000Z",
"spacegroup": 14
}
]
}