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{
"id": "mp-680580",
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"elements": [
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],
"chemical_system": "As-Zn",
"density": 5.42354724097907,
"density_atomic": 0.04718893004218893,
"volume": 3390.625722112223,
"volume_molar": 12.761765851897783,
"formula_full": "Zn96 As64",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -442.80280801,
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"band_gap": 0.1646999999999998,
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"total_magnetization": 0.0012265,
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"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 133
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
"structure_string": "Cu24 Ag9 Pb26 Cl62 O48\n1.0\n15.021556 -0.000000 -0.000000\n0.000000 15.021556 -0.000000\n0.000000 0.000000 15.021556\nCu Ag Pb Cl O\n24 9 26 62 48\ndirect\n0.098010 0.249937 0.750063 Cu\n0.249937 0.249937 0.901990 Cu\n0.249937 0.098010 0.750063 Cu\n0.098010 0.750063 0.249937 Cu\n0.249937 0.750063 0.098010 Cu\n0.249937 0.901990 0.249937 Cu\n0.901990 0.249937 0.249937 Cu\n0.750063 0.249937 0.098010 Cu\n0.750063 0.098010 0.249937 Cu\n0.901990 0.750063 0.750063 Cu\n0.750063 0.750063 0.901990 Cu\n0.750063 0.901990 0.750063 Cu\n0.901990 0.750063 0.249937 Cu\n0.750063 0.750063 0.098010 Cu\n0.750063 0.901990 0.249937 Cu\n0.901990 0.249937 0.750063 Cu\n0.750063 0.249937 0.901990 Cu\n0.750063 0.098010 0.750063 Cu\n0.098010 0.750063 0.750063 Cu\n0.249937 0.750063 0.901990 Cu\n0.249937 0.901990 0.750063 Cu\n0.098010 0.249937 0.249937 Cu\n0.249937 0.249937 0.098010 Cu\n0.249937 0.098010 0.249937 Cu\n-0.000000 0.170522 -0.000000 Ag\n0.170522 0.000000 -0.000000 Ag\n-0.000000 0.000000 0.829478 Ag\n-0.000000 0.829478 -0.000000 Ag\n-0.000000 0.000000 0.170522 Ag\n0.829478 0.000000 -0.000000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500000 0.000000 -0.000000 Ag\n-0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.771631 Pb\n0.500000 0.228369 0.500000 Pb\n0.228369 0.500000 0.500000 Pb\n0.500000 0.500000 0.228369 Pb\n0.500000 0.771631 0.500000 Pb\n0.771631 0.500000 0.500000 Pb\n0.299475 0.299475 0.700525 Pb\n0.299475 0.700525 0.299475 Pb\n0.700525 0.299475 0.299475 Pb\n0.700525 0.700525 0.700525 Pb\n0.700525 0.700525 0.299475 Pb\n0.700525 0.299475 0.700525 Pb\n0.299475 0.700525 0.700525 Pb\n0.299475 0.299475 0.299475 Pb\n-0.000000 0.500000 0.732297 Pb\n0.500000 0.267703 -0.000000 Pb\n0.267703 0.000000 0.500000 Pb\n-0.000000 0.267703 0.500000 Pb\n0.500000 0.000000 0.732297 Pb\n0.267703 0.500000 -0.000000 Pb\n-0.000000 0.500000 0.267703 Pb\n0.500000 0.732297 -0.000000 Pb\n-0.000000 0.732297 0.500000 Pb\n0.500000 0.000000 0.267703 Pb\n0.732297 0.000000 0.500000 Pb\n0.732297 0.500000 -0.000000 Pb\n0.117841 0.117841 0.882159 Cl\n0.117841 0.882159 0.117841 Cl\n0.882159 0.117841 0.117841 Cl\n0.882159 0.882159 0.882159 Cl\n0.882159 0.882159 0.117841 Cl\n0.882159 0.117841 0.882159 Cl\n0.117841 0.882159 0.882159 Cl\n0.117841 0.117841 0.117841 Cl\n0.123106 0.384183 0.615817 Cl\n0.384183 0.384183 0.876894 Cl\n0.384183 0.123106 0.615817 Cl\n0.123106 0.615817 0.384183 Cl\n0.384183 0.615817 0.123106 Cl\n0.384183 0.876894 0.384183 Cl\n0.876894 0.384183 0.384183 Cl\n0.615817 0.384183 0.123106 Cl\n0.615817 0.123106 0.384183 Cl\n0.876894 0.615817 0.615817 Cl\n0.615817 0.615817 0.876894 Cl\n0.615817 0.876894 0.615817 Cl\n0.876894 0.615817 0.384183 Cl\n0.615817 0.615817 0.123106 Cl\n0.615817 0.876894 0.384183 Cl\n0.876894 0.384183 0.615817 Cl\n0.615817 0.384183 0.876894 Cl\n0.615817 0.123106 0.615817 Cl\n0.123106 0.615817 0.615817 Cl\n0.384183 0.615817 0.876894 Cl\n0.384183 0.876894 0.615817 Cl\n0.123106 0.384183 0.384183 Cl\n0.384183 0.384183 0.123106 Cl\n0.384183 0.123106 0.384183 Cl\n-0.000000 0.334760 -0.000000 Cl\n0.334760 0.000000 -0.000000 Cl\n-0.000000 0.000000 0.665240 Cl\n-0.000000 0.665240 -0.000000 Cl\n-0.000000 0.000000 0.334760 Cl\n0.665240 0.000000 -0.000000 Cl\n0.125996 0.500000 0.874004 Cl\n0.500000 0.125996 0.874004 Cl\n0.125996 0.125996 0.500000 Cl\n0.125996 0.500000 0.125996 Cl\n0.500000 0.874004 0.125996 Cl\n0.125996 0.874004 0.500000 Cl\n0.874004 0.500000 0.125996 Cl\n0.500000 0.125996 0.125996 Cl\n0.874004 0.125996 0.500000 Cl\n0.874004 0.500000 0.874004 Cl\n0.500000 0.874004 0.874004 Cl\n0.874004 0.874004 0.500000 Cl\n0.322706 0.500000 0.677294 Cl\n0.500000 0.322706 0.677294 Cl\n0.322706 0.322706 0.500000 Cl\n0.322706 0.500000 0.322706 Cl\n0.500000 0.677294 0.322706 Cl\n0.322706 0.677294 0.500000 Cl\n0.677294 0.500000 0.322706 Cl\n0.500000 0.322706 0.322706 Cl\n0.677294 0.322706 0.500000 Cl\n0.677294 0.500000 0.677294 Cl\n0.500000 0.677294 0.677294 Cl\n0.677294 0.677294 0.500000 Cl\n0.212612 0.317058 -0.000000 O\n0.317058 0.000000 0.787388 O\n-0.000000 0.212612 0.682942 O\n0.212612 0.000000 0.682942 O\n0.317058 0.212612 -0.000000 O\n-0.000000 0.317058 0.787388 O\n0.212612 0.682942 -0.000000 O\n0.317058 0.000000 0.212612 O\n-0.000000 0.787388 0.317058 O\n0.212612 0.000000 0.317058 O\n0.317058 0.787388 -0.000000 O\n-0.000000 0.682942 0.212612 O\n0.787388 0.317058 -0.000000 O\n0.682942 0.000000 0.212612 O\n-0.000000 0.212612 0.317058 O\n0.787388 0.000000 0.317058 O\n0.682942 0.212612 -0.000000 O\n-0.000000 0.317058 0.212612 O\n0.787388 0.682942 -0.000000 O\n0.682942 0.000000 0.787388 O\n-0.000000 0.787388 0.682942 O\n0.787388 0.000000 0.682942 O\n0.682942 0.787388 -0.000000 O\n-0.000000 0.682942 0.787388 O\n0.310228 0.186500 0.813500 O\n0.186500 0.186500 0.689772 O\n0.186500 0.310228 0.813500 O\n0.310228 0.813500 0.186500 O\n0.186500 0.813500 0.310228 O\n0.186500 0.689772 0.186500 O\n0.689772 0.186500 0.186500 O\n0.813500 0.186500 0.310228 O\n0.813500 0.310228 0.186500 O\n0.689772 0.813500 0.813500 O\n0.813500 0.813500 0.689772 O\n0.813500 0.689772 0.813500 O\n0.689772 0.813500 0.186500 O\n0.813500 0.813500 0.310228 O\n0.813500 0.689772 0.186500 O\n0.689772 0.186500 0.813500 O\n0.813500 0.186500 0.689772 O\n0.813500 0.310228 0.813500 O\n0.310228 0.813500 0.813500 O\n0.186500 0.813500 0.689772 O\n0.186500 0.689772 0.813500 O\n0.310228 0.186500 0.186500 O\n0.186500 0.186500 0.310228 O\n0.186500 0.310228 0.186500 O\n",
"nsites": 169,
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"elements": [
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"Ag",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-O-Pb",
"density": 5.314972826892409,
"density_atomic": 0.049858813709068306,
"volume": 3389.5712197673556,
"volume_molar": 12.078387574842552,
"formula_full": "Cu24 Ag9 Pb26 Cl62 O48",
"formula_reduced": "Cu24Ag9Pb26(Cl31O24)2",
"formula_anonymous": "A9B24C26D48E62",
"energy": -702.5863506,
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"energy_uncorrected": -669.6103506,
"band_gap": 0.0292000000000001,
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"total_magnetization": 12.9437513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.043000Z",
"spacegroup": 221
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 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0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 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{
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Cl\n0.117299 0.506123 0.908916 Cl\n0.382701 0.493877 0.408916 Cl\n0.882701 0.493877 0.091084 Cl\n0.617299 0.506123 0.591084 Cl\n",
"nsites": 296,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-S",
"density": 1.1771145844680744,
"density_atomic": 0.08780946878048247,
"volume": 3370.9348673999984,
"volume_molar": 6.858190629822542,
"formula_full": "B88 H144 C32 S16 N8 Cl8",
"formula_reduced": "B11H18C4S2NCl",
"formula_anonymous": "ABC2D4E11F18",
"energy": -1585.28760876,
"energy_per_atom": -5.355701380945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1569.43960876,
"band_gap": 3.5256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.164000Z",
"spacegroup": 14
},
{
"id": "mp-1201123",
"created_at": "2022-09-04T14:39:08.709432Z",
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{
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{
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"structure_string": "Y26 Cd116\n1.0\n7.895366 -13.675175 0.000000\n7.895366 13.675175 0.000000\n0.000000 0.000000 15.567654\nY Cd\n26 116\ndirect\n0.412148 0.206074 0.552809 Y\n0.871338 0.742676 0.250000 Y\n0.206074 0.412148 0.052809 Y\n0.088834 0.544417 0.750000 Y\n0.793926 0.587852 0.947191 Y\n0.793926 0.206074 0.552809 Y\n0.911166 0.455583 0.250000 Y\n0.793926 0.206074 0.947191 Y\n0.793926 0.587852 0.552809 Y\n0.455583 0.911166 0.750000 Y\n0.128662 0.871338 0.750000 Y\n0.871338 0.128662 0.250000 Y\n0.587852 0.793926 0.052809 Y\n0.587852 0.793926 0.447191 Y\n0.206074 0.793926 0.447191 Y\n0.000000 0.000000 0.000000 Y\n0.455583 0.544417 0.750000 Y\n0.544417 0.088834 0.250000 Y\n0.128662 0.257324 0.750000 Y\n0.742676 0.871338 0.750000 Y\n0.206074 0.412148 0.447191 Y\n0.412148 0.206074 0.947191 Y\n0.000000 0.000000 0.500000 Y\n0.257324 0.128662 0.250000 Y\n0.206074 0.793926 0.052809 Y\n0.544417 0.455583 0.250000 Y\n0.907857 0.092143 0.655769 Cd\n0.000000 0.197466 0.000000 Cd\n0.635444 0.964118 0.601537 Cd\n0.364556 0.328674 0.398463 Cd\n0.671326 0.635444 0.101537 Cd\n0.600318 0.399682 0.051477 Cd\n0.635444 0.671326 0.898463 Cd\n0.964118 0.635444 0.101537 Cd\n0.200636 0.600318 0.948523 Cd\n0.092143 0.907857 0.344231 Cd\n0.559674 0.119348 0.647418 Cd\n0.815715 0.907857 0.344231 Cd\n0.733725 0.266275 0.750000 Cd\n0.440326 0.880652 0.352582 Cd\n0.328674 0.364556 0.898463 Cd\n0.035882 0.671326 0.898463 Cd\n0.531740 0.765870 0.841460 Cd\n0.802534 0.802534 0.000000 Cd\n0.364556 0.035882 0.398463 Cd\n0.000000 0.197466 0.500000 Cd\n0.920132 0.644950 0.750000 Cd\n0.197466 0.197466 0.500000 Cd\n0.671326 0.035882 0.101537 Cd\n0.600318 0.399682 0.448523 Cd\n0.765870 0.531740 0.341460 Cd\n0.765870 0.531740 0.158540 Cd\n0.964118 0.328674 0.101537 Cd\n0.666667 0.333333 0.596721 Cd\n0.275182 0.920132 0.250000 Cd\n0.468260 0.234130 0.341460 Cd\n0.035882 0.364556 0.601537 Cd\n0.333333 0.666667 0.750000 Cd\n0.724818 0.079868 0.750000 Cd\n0.035882 0.364556 0.898463 Cd\n0.802534 0.000000 0.500000 Cd\n0.600318 0.200636 0.448523 Cd\n0.671326 0.035882 0.398463 Cd\n0.355050 0.079868 0.750000 Cd\n0.920132 0.275182 0.750000 Cd\n0.000000 0.802534 0.000000 Cd\n0.440326 0.559674 0.147418 Cd\n0.119348 0.559674 0.352582 Cd\n0.500000 0.000000 0.500000 Cd\n0.907857 0.815715 0.844231 Cd\n0.092143 0.184285 0.155769 Cd\n0.035882 0.671326 0.601537 Cd\n0.328674 0.364556 0.601537 Cd\n0.559674 0.119348 0.852582 Cd\n0.200636 0.600318 0.551477 Cd\n0.635444 0.671326 0.601537 Cd\n0.440326 0.559674 0.352582 Cd\n0.000000 0.000000 0.250000 Cd\n0.600318 0.200636 0.051477 Cd\n0.799364 0.399682 0.448523 Cd\n0.733725 0.467450 0.750000 Cd\n0.399682 0.799364 0.948523 Cd\n0.666667 0.333333 0.903279 Cd\n0.234130 0.468260 0.841460 Cd\n0.765870 0.234130 0.158540 Cd\n0.275182 0.355050 0.250000 Cd\n0.399682 0.600318 0.551477 Cd\n0.364556 0.035882 0.101537 Cd\n0.765870 0.234130 0.341460 Cd\n0.815715 0.907857 0.155769 Cd\n0.328674 0.964118 0.898463 Cd\n0.880652 0.440326 0.852582 Cd\n0.907857 0.815715 0.655769 Cd\n0.119348 0.559674 0.147418 Cd\n0.964118 0.328674 0.398463 Cd\n0.644950 0.724818 0.250000 Cd\n0.559674 0.440326 0.852582 Cd\n0.468260 0.234130 0.158540 Cd\n0.802534 0.802534 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184285 0.092143 0.655769 Cd\n0.197466 0.197466 0.000000 Cd\n0.197466 0.000000 0.500000 Cd\n0.079868 0.355050 0.250000 Cd\n0.671326 0.635444 0.398463 Cd\n0.531740 0.765870 0.658540 Cd\n0.799364 0.399682 0.051477 Cd\n0.364556 0.328674 0.101537 Cd\n0.234130 0.765870 0.841460 Cd\n0.666667 0.333333 0.250000 Cd\n0.440326 0.880652 0.147418 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234130 0.765870 0.658540 Cd\n0.333333 0.666667 0.403279 Cd\n0.197466 0.000000 0.000000 Cd\n0.079868 0.724818 0.250000 Cd\n0.000000 0.802534 0.500000 Cd\n0.635444 0.964118 0.898463 Cd\n0.500000 0.500000 0.500000 Cd\n0.184285 0.092143 0.844231 Cd\n0.532550 0.266275 0.750000 Cd\n0.092143 0.907857 0.155769 Cd\n0.907857 0.092143 0.844231 Cd\n0.559674 0.440326 0.647418 Cd\n0.355050 0.275182 0.750000 Cd\n0.266275 0.733725 0.250000 Cd\n0.964118 0.635444 0.398463 Cd\n0.333333 0.666667 0.096721 Cd\n0.266275 0.532550 0.250000 Cd\n0.802534 0.000000 0.000000 Cd\n0.644950 0.920132 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.880652 0.440326 0.647418 Cd\n0.328674 0.964118 0.601537 Cd\n0.000000 0.500000 0.000000 Cd\n0.092143 0.184285 0.344231 Cd\n0.399682 0.600318 0.948523 Cd\n0.234130 0.468260 0.658540 Cd\n0.724818 0.644950 0.750000 Cd\n0.399682 0.799364 0.551477 Cd\n0.467450 0.733725 0.250000 Cd\n",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:34:58.800000Z",
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C\n0.712590 0.153693 0.260438 C\n0.787410 0.153693 0.760438 C\n0.712590 0.346307 0.260438 C\n0.212590 0.653693 0.239562 C\n0.287410 0.846307 0.739562 C\n0.235816 0.797317 0.311411 C\n0.264184 0.702683 0.811411 C\n0.764184 0.297317 0.688589 C\n0.735816 0.202683 0.188589 C\n0.764184 0.202683 0.688589 C\n0.735816 0.297317 0.188589 C\n0.235816 0.702683 0.311411 C\n0.264184 0.797317 0.811411 C\n0.190127 0.799127 0.170534 C\n0.309873 0.700873 0.670534 C\n0.809873 0.299127 0.829466 C\n0.690127 0.200873 0.329466 C\n0.809873 0.200873 0.829466 C\n0.690127 0.299127 0.329466 C\n0.190127 0.700873 0.170534 C\n0.309873 0.799127 0.670534 C\n0.562078 0.923180 0.080129 C\n0.937922 0.576820 0.580129 C\n0.437922 0.423180 0.919871 C\n0.062078 0.076820 0.419871 C\n0.437922 0.076820 0.919871 C\n0.062078 0.423180 0.419871 C\n0.562078 0.576820 0.080129 C\n0.937922 0.923180 0.580129 C\n0.949581 0.750000 0.092243 Cl\n0.550419 0.750000 0.592243 Cl\n0.050419 0.250000 0.907757 Cl\n0.449581 0.250000 0.407757 Cl\n0.911843 0.750000 0.272575 Cl\n0.588157 0.750000 0.772575 Cl\n0.088157 0.250000 0.727425 Cl\n0.411843 0.250000 0.227425 Cl\n0.831647 0.915940 0.027674 Cl\n0.668353 0.584060 0.527674 Cl\n0.168353 0.415940 0.972326 Cl\n0.331647 0.084060 0.472326 Cl\n0.168353 0.084060 0.972326 Cl\n0.331647 0.415940 0.472326 Cl\n0.831647 0.584060 0.027674 Cl\n0.668353 0.915940 0.527674 Cl\n",
"nsites": 272,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8015062265447945,
"density_atomic": 0.0810246491191675,
"volume": 3357.003121358222,
"volume_molar": 7.432479900212711,
"formula_full": "C256 Cl16",
"formula_reduced": "C16Cl",
"formula_anonymous": "AB16",
"energy": -2315.06746391,
"energy_per_atom": -8.511277440845587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2305.24346391,
"band_gap": 1.3189000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.564000Z",
"spacegroup": 62
}
]
}