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"results": [
{
"id": "mp-707491",
"created_at": "2022-09-04T14:47:37.229245Z",
"structure_string": "Re12 H24 Pb6 C4 S4 N8 O52\n1.0\n16.509333 0.000000 0.000000\n0.000000 16.509333 0.000000\n0.000000 0.000000 5.901557\nRe H Pb C S N O\n12 24 6 4 4 8 52\ndirect\n0.180307 0.027981 0.468695 Re\n0.680307 0.472019 0.531305 Re\n0.819693 0.972019 0.468695 Re\n0.319693 0.527981 0.531305 Re\n0.027981 0.819693 0.531305 Re\n0.527981 0.680307 0.468695 Re\n0.972019 0.180307 0.531305 Re\n0.472019 0.319693 0.468695 Re\n0.108862 0.608862 0.995632 Re\n0.608862 0.891138 0.004368 Re\n0.891138 0.391138 0.995632 Re\n0.391138 0.108862 0.004368 Re\n0.187980 0.788839 0.008981 H\n0.687980 0.711161 0.991019 H\n0.812020 0.211161 0.008981 H\n0.312020 0.288839 0.991019 H\n0.788839 0.812020 0.991019 H\n0.288839 0.687980 0.008981 H\n0.211161 0.187980 0.991019 H\n0.711161 0.312020 0.008981 H\n0.217208 0.891052 0.010383 H\n0.717208 0.608948 0.989617 H\n0.782792 0.108948 0.010383 H\n0.282792 0.391052 0.989617 H\n0.891052 0.782792 0.989617 H\n0.391052 0.717208 0.010383 H\n0.108948 0.217208 0.989617 H\n0.608948 0.282792 0.010383 H\n0.249757 0.817283 0.513121 H\n0.749757 0.682717 0.486879 H\n0.750243 0.182717 0.513121 H\n0.250243 0.317283 0.486879 H\n0.817283 0.750243 0.486879 H\n0.317283 0.749757 0.513121 H\n0.182717 0.249757 0.486879 H\n0.682717 0.250243 0.513121 H\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.416144 0.916144 0.514009 Pb\n0.916144 0.583856 0.485991 Pb\n0.583856 0.083856 0.514009 Pb\n0.083856 0.416144 0.485991 Pb\n0.311284 0.811284 0.013314 C\n0.811284 0.688716 0.986686 C\n0.688716 0.188716 0.013314 C\n0.188716 0.311284 0.986686 C\n0.385559 0.885559 0.012221 S\n0.885559 0.614441 0.987779 S\n0.614441 0.114441 0.012221 S\n0.114441 0.385559 0.987779 S\n0.233174 0.831641 0.013184 N\n0.733174 0.668359 0.986816 N\n0.766826 0.168359 0.013184 N\n0.266826 0.331641 0.986816 N\n0.831641 0.766826 0.986816 N\n0.331641 0.733174 0.013184 N\n0.168359 0.233174 0.986816 N\n0.668359 0.266826 0.013184 N\n0.142244 0.995177 0.205155 O\n0.642244 0.504823 0.794845 O\n0.857756 0.004823 0.205155 O\n0.357756 0.495177 0.794845 O\n0.995177 0.857756 0.794845 O\n0.495177 0.642244 0.205155 O\n0.004823 0.142244 0.794845 O\n0.504823 0.357756 0.205155 O\n0.113102 0.995549 0.680958 O\n0.613102 0.504451 0.319042 O\n0.886898 0.004451 0.680958 O\n0.386898 0.495549 0.319042 O\n0.995549 0.886898 0.319042 O\n0.495549 0.613102 0.680958 O\n0.004451 0.113102 0.319042 O\n0.504451 0.386898 0.680958 O\n0.275024 0.983042 0.515228 O\n0.775024 0.516958 0.484772 O\n0.724976 0.016958 0.515228 O\n0.224976 0.483042 0.484772 O\n0.983042 0.724976 0.484772 O\n0.483042 0.775024 0.515228 O\n0.016958 0.275024 0.484772 O\n0.516958 0.224976 0.515228 O\n0.189296 0.133436 0.479289 O\n0.689296 0.366564 0.520711 O\n0.810704 0.866564 0.479289 O\n0.310704 0.633436 0.520711 O\n0.133436 0.810704 0.520711 O\n0.633436 0.689296 0.479289 O\n0.866564 0.189296 0.520711 O\n0.366564 0.310704 0.479289 O\n0.066819 0.566819 0.747820 O\n0.566819 0.933181 0.252180 O\n0.933181 0.433181 0.747820 O\n0.433181 0.066819 0.252180 O\n0.065336 0.565336 0.240474 O\n0.565336 0.934664 0.759526 O\n0.934664 0.434664 0.240474 O\n0.434664 0.065336 0.759526 O\n0.286243 0.093187 0.003404 O\n0.786243 0.406813 0.996596 O\n0.713757 0.906813 0.003404 O\n0.213757 0.593187 0.996596 O\n0.093187 0.713757 0.996596 O\n0.593187 0.786243 0.003404 O\n0.906813 0.286243 0.996596 O\n0.406813 0.213757 0.003404 O\n0.308562 0.808562 0.508945 O\n0.808562 0.691438 0.491055 O\n0.691438 0.191438 0.508945 O\n0.191438 0.308562 0.491055 O\n",
"nsites": 110,
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"elements": [
"Re",
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-Re-S",
"density": 4.7716891835164565,
"density_atomic": 0.06838597198499197,
"volume": 1608.5170219433408,
"volume_molar": 8.806105382726187,
"formula_full": "Re12 H24 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6H12Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F12G26",
"energy": -798.01502007,
"energy_per_atom": -7.254682000636364,
"energy_above_hull": null,
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"energy_uncorrected": -757.39102007,
"band_gap": 2.1118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.097253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.599000Z",
"spacegroup": 113
},
{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
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"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
"energy_per_atom": -5.218930650714286,
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"formation_energy": null,
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"energy_uncorrected": -419.43417466,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9930821,
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"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
"nsites": 76,
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"elements": [
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"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
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"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
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"elements": [
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"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
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"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
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"energy": -256.20536394,
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"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
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{
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{
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},
{
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{
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"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
"formula_reduced": "Si2BH18C31SO3F23",
"formula_anonymous": "ABC2D3E18F23G31",
"energy": -981.71361592,
"energy_per_atom": -6.2133773159493675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.33961592,
"band_gap": 3.5495,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.528000Z",
"spacegroup": 2
},
{
"id": "mp-738707",
"created_at": "2022-09-04T14:44:59.127454Z",
"structure_string": "Si4 P4 H72 C24 I4 N4 Cl4\n1.0\n-5.084599 7.720018 9.505586\n5.084599 -7.720018 9.505586\n5.084599 7.720018 -9.505586\nSi P H C I N Cl\n4 4 72 24 4 4 4\ndirect\n0.418890 0.270319 0.505825 Si\n0.581110 0.086935 0.851429 Si\n0.764494 0.770319 0.351429 Si\n0.235506 0.586935 0.005825 Si\n0.286578 0.412454 0.410333 P\n0.713422 0.123755 0.125876 P\n0.002121 0.912454 0.625876 P\n0.997879 0.623755 0.910333 P\n0.092869 0.289681 0.242105 H\n0.907131 0.149236 0.196812 H\n0.047576 0.789681 0.696812 H\n0.952424 0.649236 0.742105 H\n0.166744 0.160362 0.209715 H\n0.833256 0.042971 0.993619 H\n0.950648 0.660362 0.493619 H\n0.049352 0.542971 0.709715 H\n0.134965 0.282165 0.378804 H\n0.865035 0.243839 0.147200 H\n0.903361 0.782165 0.647200 H\n0.096639 0.743839 0.878804 H\n0.235080 0.451981 0.251079 H\n0.764920 0.015999 0.216901 H\n0.200902 0.951981 0.716901 H\n0.799098 0.515999 0.751079 H\n0.382809 0.484620 0.334437 H\n0.617191 0.951628 0.101811 H\n0.150183 0.984620 0.601811 H\n0.849817 0.451628 0.834437 H\n0.291918 0.297320 0.169622 H\n0.708082 0.877704 0.005402 H\n0.127698 0.797320 0.505402 H\n0.872302 0.377704 0.669622 H\n0.467825 0.100468 0.278957 H\n0.532175 0.811132 0.632643 H\n0.821511 0.600468 0.132643 H\n0.178489 0.311132 0.778957 H\n0.590111 0.220312 0.461954 H\n0.409889 0.871843 0.630202 H\n0.758358 0.720312 0.130202 H\n0.241642 0.371843 0.961954 H\n0.503733 0.063642 0.389891 H\n0.496267 0.886158 0.559909 H\n0.673751 0.563642 0.059909 H\n0.326249 0.386158 0.889891 H\n0.528995 0.326832 0.740095 H\n0.471005 0.211100 0.797837 H\n0.586737 0.826832 0.297837 H\n0.413263 0.711100 0.240095 H\n0.573667 0.476088 0.772778 H\n0.426333 0.199111 0.902420 H\n0.703310 0.976088 0.402420 H\n0.296690 0.699111 0.272778 H\n0.449126 0.453476 0.786873 H\n0.550874 0.337747 0.004350 H\n0.666603 0.953476 0.504350 H\n0.333397 0.837747 0.286873 H\n0.190996 0.599585 0.505857 H\n0.809004 0.314861 0.408589 H\n0.093729 0.099585 0.908589 H\n0.906271 0.814861 0.005857 H\n0.250203 0.589943 0.640036 H\n0.749797 0.389833 0.339740 H\n0.949908 0.089943 0.839740 H\n0.050092 0.889833 0.140036 H\n0.338019 0.681747 0.632731 H\n0.661981 0.294712 0.343728 H\n0.049016 0.181747 0.843728 H\n0.950984 0.794712 0.132731 H\n0.307248 0.063416 0.428925 H\n0.692752 0.121677 0.756168 H\n0.634491 0.563416 0.256168 H\n0.365509 0.621677 0.928925 H\n0.238697 0.203517 0.497505 H\n0.761303 0.258808 0.964820 H\n0.706011 0.703517 0.464820 H\n0.293989 0.758808 0.997505 H\n0.232753 0.077317 0.304181 H\n0.767247 0.071428 0.844563 H\n0.773136 0.577317 0.344563 H\n0.226864 0.571428 0.804181 H\n0.157797 0.271470 0.299599 C\n0.842203 0.141802 0.113674 C\n0.971871 0.771470 0.613674 C\n0.028129 0.641802 0.799599 C\n0.300233 0.411745 0.278151 C\n0.699767 0.977918 0.111512 C\n0.133594 0.911745 0.611512 C\n0.866406 0.477918 0.778151 C\n0.503345 0.152470 0.398596 C\n0.496655 0.895250 0.649125 C\n0.753875 0.652470 0.149125 C\n0.246125 0.395250 0.898596 C\n0.499912 0.393321 0.721803 C\n0.500088 0.221890 0.893408 C\n0.671518 0.893321 0.393408 C\n0.328482 0.721890 0.221803 C\n0.264433 0.588083 0.561624 C\n0.735567 0.297191 0.323650 C\n0.026459 0.088083 0.823650 C\n0.973541 0.797191 0.061624 C\n0.286135 0.143032 0.426967 C\n0.713865 0.140832 0.856898 C\n0.716065 0.643032 0.356898 C\n0.283935 0.640832 0.926967 C\n0.559121 0.549858 0.597663 I\n0.440879 0.038542 0.990737 I\n0.952195 0.049858 0.490737 I\n0.047805 0.538542 0.097663 I\n0.394111 0.386072 0.482448 N\n0.605889 0.088337 0.991961 N\n0.903624 0.886072 0.491961 N\n0.096376 0.588337 0.982448 N\n0.752578 0.733080 0.728760 Cl\n0.247422 0.976182 0.980502 Cl\n0.004320 0.233080 0.480502 Cl\n0.995680 0.476182 0.228760 Cl\n",
"nsites": 116,
"nelements": 7,
"elements": [
"Si",
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Si",
"density": 1.449173309947132,
"density_atomic": 0.07772202043665322,
"volume": 1492.4985139127332,
"volume_molar": 7.748307012821809,
"formula_full": "Si4 P4 H72 C24 I4 N4 Cl4",
"formula_reduced": "SiPH18C6INCl",
"formula_anonymous": "ABCDEF6G18",
"energy": -587.9957829,
"energy_per_atom": -5.068929162931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.0957829,
"band_gap": 2.7535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.718000Z",
"spacegroup": 45
}
]
}