HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=78",
"results": [
{
"id": "mp-866291",
"created_at": "2022-09-04T14:45:19.321105Z",
"structure_string": "Ag1 Br1\n1.0\n0.000000 3.164857 3.164857\n3.164857 0.000000 3.164857\n3.164857 3.164857 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.750000 0.750000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 4.917995433683658,
"density_atomic": 0.031545522467026736,
"volume": 63.40043985927066,
"volume_molar": 19.090318653922125,
"formula_full": "Ag1 Br1",
"formula_reduced": "AgBr",
"formula_anonymous": "AB",
"energy": -5.73811555,
"energy_per_atom": -2.869057775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.20411555,
"band_gap": 1.1708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.380000Z",
"spacegroup": 216
},
{
"id": "mp-570301",
"created_at": "2022-09-04T14:47:20.672871Z",
"structure_string": "Ag2 Br2\n1.0\n4.154709 0.000000 0.000000\n0.000000 4.112159 0.000000\n0.000000 0.117163 5.844617\nAg Br\n2 2\ndirect\n0.750000 0.791475 0.239883 Ag\n0.250000 0.208525 0.760117 Ag\n0.250000 0.276868 0.255405 Br\n0.750000 0.723132 0.744595 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 6.2451636235626085,
"density_atomic": 0.040058383960269554,
"volume": 99.85425283174813,
"volume_molar": 15.033409150935396,
"formula_full": "Ag2 Br2",
"formula_reduced": "AgBr",
"formula_anonymous": "AB",
"energy": -11.31007493,
"energy_per_atom": -2.8275187325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.24207493,
"band_gap": 0.6990000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.915000Z",
"spacegroup": 11
},
{
"id": "mp-23231",
"created_at": "2022-09-04T14:42:48.448871Z",
"structure_string": "Ag1 Br1\n1.0\n0.000000 2.925814 2.925814\n2.925814 0.000000 2.925814\n2.925814 2.925814 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 6.224582901346875,
"density_atomic": 0.03992637293183357,
"volume": 50.0922035521385,
"volume_molar": 15.083115038477503,
"formula_full": "Ag1 Br1",
"formula_reduced": "AgBr",
"formula_anonymous": "AB",
"energy": -5.66352725,
"energy_per_atom": -2.831763625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.12952725,
"band_gap": 0.7303999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.807000Z",
"spacegroup": 225
},
{
"id": "mp-1113262",
"created_at": "2022-09-04T14:44:12.217674Z",
"structure_string": "Cs2 Ce1 Ag1 Br6\n1.0\n0.000000 5.794265 5.794265\n5.794265 0.000000 5.794265\n5.794265 5.794265 0.000000\nCs Ce Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.750636 0.249364 0.249364 Br\n0.249364 0.249364 0.750636 Br\n0.249364 0.750636 0.750636 Br\n0.249364 0.750636 0.249364 Br\n0.750636 0.249364 0.750636 Br\n0.750636 0.750636 0.249364 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ce",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ce-Cs",
"density": 4.239055522234857,
"density_atomic": 0.025702474867334114,
"volume": 389.0675918025792,
"volume_molar": 23.430198029893543,
"formula_full": "Cs2 Ce1 Ag1 Br6",
"formula_reduced": "Cs2CeAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.28700945,
"energy_per_atom": -3.928700945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.08300945,
"band_gap": 2.6247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9974302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.453000Z",
"spacegroup": 225
},
{
"id": "mp-1110919",
"created_at": "2022-09-04T14:44:41.563639Z",
"structure_string": "K2 Ce1 Ag1 Br6\n1.0\n0.000000 5.740887 5.740887\n5.740887 0.000000 5.740887\n5.740887 5.740887 0.000000\nK Ce Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.751558 0.248442 0.248442 Br\n0.248442 0.248442 0.751558 Br\n0.248442 0.751558 0.751558 Br\n0.248442 0.751558 0.248442 Br\n0.751558 0.248442 0.751558 Br\n0.751558 0.751558 0.248442 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ce",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ce-K",
"density": 3.5351199244655507,
"density_atomic": 0.026426096016271414,
"volume": 378.41382222492007,
"volume_molar": 22.78861302968085,
"formula_full": "K2 Ce1 Ag1 Br6",
"formula_reduced": "K2CeAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.82179778,
"energy_per_atom": -3.882179778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.61779778,
"band_gap": 2.5986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9962569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.906000Z",
"spacegroup": 225
},
{
"id": "mp-1110820",
"created_at": "2022-09-04T14:45:11.708414Z",
"structure_string": "Rb2 Ce1 Ag1 Br6\n1.0\n0.000000 5.758847 5.758847\n5.758847 0.000000 5.758847\n5.758847 5.758847 0.000000\nRb Ce Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.751229 0.248771 0.248771 Br\n0.248771 0.248771 0.751229 Br\n0.248771 0.751229 0.751229 Br\n0.248771 0.751229 0.248771 Br\n0.751229 0.248771 0.751229 Br\n0.751229 0.751229 0.248771 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ce-Rb",
"density": 3.905305880286723,
"density_atomic": 0.026179622690188073,
"volume": 381.97647530450945,
"volume_molar": 23.0031610129242,
"formula_full": "Rb2 Ce1 Ag1 Br6",
"formula_reduced": "Rb2CeAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.98397574,
"energy_per_atom": -3.8983975739999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.77997574,
"band_gap": 0.2433,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9967415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.861000Z",
"spacegroup": 225
},
{
"id": "mp-1200682",
"created_at": "2022-09-04T14:39:17.011281Z",
"structure_string": "Ag4 H72 C16 S16 Br4 N32 O4\n1.0\n6.538792 0.000000 0.000000\n0.000000 11.659426 0.000000\n-2.972060 0.000000 25.383312\nAg H C S Br N O\n4 72 16 16 4 32 4\ndirect\n0.621471 0.119981 0.991074 Ag\n0.378529 0.619981 0.508926 Ag\n0.378529 0.880019 0.008926 Ag\n0.621471 0.380020 0.491074 Ag\n0.059630 0.138581 0.870296 H\n0.940370 0.638581 0.629704 H\n0.940370 0.861419 0.129704 H\n0.059630 0.361419 0.370296 H\n0.263002 0.176152 0.919758 H\n0.736998 0.676152 0.580242 H\n0.736998 0.823848 0.080242 H\n0.263002 0.323848 0.419758 H\n0.062774 0.977501 0.824303 H\n0.937226 0.477501 0.675697 H\n0.937226 0.022499 0.175697 H\n0.062774 0.522499 0.324303 H\n0.265838 0.876793 0.836778 H\n0.734162 0.376793 0.663222 H\n0.734162 0.123207 0.163222 H\n0.265838 0.623207 0.336778 H\n0.887041 0.406821 0.910970 H\n0.112959 0.906821 0.589030 H\n0.112959 0.593179 0.089030 H\n0.887041 0.093179 0.410970 H\n0.875236 0.325246 0.968360 H\n0.124764 0.825246 0.531640 H\n0.124764 0.674754 0.031640 H\n0.875236 0.174754 0.468360 H\n0.598304 0.469524 0.861926 H\n0.401696 0.969524 0.638074 H\n0.401696 0.530476 0.138074 H\n0.598304 0.030476 0.361926 H\n0.355294 0.434825 0.879512 H\n0.644706 0.934825 0.620488 H\n0.644706 0.565175 0.120488 H\n0.355294 0.065175 0.379512 H\n0.186162 0.332463 0.134307 H\n0.813838 0.832463 0.365693 H\n0.813838 0.667537 0.865693 H\n0.186162 0.167537 0.634307 H\n0.294501 0.218756 0.101963 H\n0.705499 0.718756 0.398037 H\n0.705499 0.781244 0.898037 H\n0.294501 0.281244 0.601963 H\n0.851062 0.382212 0.110308 H\n0.148938 0.882212 0.389692 H\n0.148938 0.617788 0.889692 H\n0.851062 0.117788 0.610308 H\n0.703937 0.316555 0.055924 H\n0.296063 0.816555 0.444076 H\n0.296063 0.683445 0.944076 H\n0.703937 0.183445 0.555924 H\n0.330426 0.436710 0.770871 H\n0.669574 0.936710 0.729129 H\n0.669574 0.563290 0.229129 H\n0.330426 0.063290 0.270871 H\n0.580007 0.418558 0.753818 H\n0.419993 0.918558 0.746182 H\n0.419993 0.581442 0.246182 H\n0.580007 0.081442 0.253818 H\n0.104846 0.286015 0.764247 H\n0.895154 0.786015 0.735753 H\n0.895154 0.713985 0.235753 H\n0.104846 0.213985 0.264247 H\n0.164967 0.157901 0.733230 H\n0.835033 0.657901 0.766770 H\n0.835033 0.842099 0.266770 H\n0.164967 0.342099 0.233230 H\n0.715441 0.067195 0.845449 H\n0.284559 0.567195 0.654551 H\n0.284559 0.932805 0.154551 H\n0.715441 0.432805 0.345449 H\n0.742862 0.130484 0.792043 H\n0.257138 0.630484 0.707957 H\n0.257138 0.869516 0.207957 H\n0.742862 0.369516 0.292043 H\n0.290622 0.021528 0.882554 C\n0.709378 0.521528 0.617446 C\n0.709378 0.978472 0.117446 C\n0.290622 0.478472 0.382554 C\n0.597637 0.380061 0.931510 C\n0.402363 0.880061 0.568490 C\n0.402363 0.619939 0.068490 C\n0.597637 0.119939 0.431510 C\n0.998116 0.255835 0.073528 C\n0.001884 0.755835 0.426472 C\n0.001884 0.744165 0.926472 C\n0.998116 0.244165 0.573528 C\n0.394985 0.278418 0.740184 C\n0.605015 0.778418 0.759816 C\n0.605015 0.721582 0.259816 C\n0.394985 0.221582 0.240184 C\n0.521846 0.978232 0.917080 S\n0.478154 0.478232 0.582920 S\n0.478154 0.021768 0.082920 S\n0.521846 0.521768 0.417080 S\n0.442798 0.320118 0.974196 S\n0.557202 0.820118 0.525804 S\n0.557202 0.679882 0.025804 S\n0.442798 0.179882 0.474196 S\n0.993710 0.155010 0.024644 S\n0.006290 0.655010 0.475356 S\n0.006290 0.844990 0.975356 S\n0.993710 0.344990 0.524644 S\n0.573099 0.197788 0.712706 S\n0.426901 0.697788 0.787294 S\n0.426901 0.802212 0.287294 S\n0.573099 0.302212 0.212706 S\n0.987266 0.476146 0.821864 Br\n0.012734 0.976146 0.678136 Br\n0.012734 0.523854 0.178136 Br\n0.987266 0.023854 0.321864 Br\n0.198063 0.119990 0.891870 N\n0.801937 0.619990 0.608130 N\n0.801937 0.880010 0.108130 N\n0.198063 0.380010 0.391870 N\n0.202021 0.954111 0.843849 N\n0.797979 0.454111 0.656151 N\n0.797979 0.045889 0.156151 N\n0.202021 0.545889 0.343849 N\n0.803388 0.376476 0.939486 N\n0.196612 0.876476 0.560514 N\n0.196612 0.623524 0.060514 N\n0.803388 0.123524 0.439486 N\n0.510514 0.436774 0.888822 N\n0.489486 0.936774 0.611178 N\n0.489486 0.563226 0.111178 N\n0.510514 0.063226 0.388822 N\n0.174492 0.272597 0.105046 N\n0.825508 0.772597 0.394954 N\n0.825508 0.727403 0.894954 N\n0.174492 0.227403 0.605046 N\n0.835011 0.320123 0.081821 N\n0.164989 0.820123 0.418179 N\n0.164989 0.679877 0.918179 N\n0.835011 0.179877 0.581821 N\n0.436868 0.386891 0.755507 N\n0.563132 0.886891 0.744493 N\n0.563132 0.613109 0.244493 N\n0.436868 0.113109 0.255507 N\n0.207758 0.237372 0.746897 N\n0.792242 0.737372 0.753103 N\n0.792242 0.762628 0.253103 N\n0.207758 0.262628 0.246897 N\n0.819540 0.094541 0.823561 O\n0.180460 0.594541 0.676439 O\n0.180460 0.905459 0.176439 O\n0.819540 0.405459 0.323561 O\n",
"nsites": 148,
"nelements": 7,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-C-H-N-O-S",
"density": 1.7514063772210937,
"density_atomic": 0.07647838959813409,
"volume": 1935.1871918026225,
"volume_molar": 7.874303828367913,
"formula_full": "Ag4 H72 C16 S16 Br4 N32 O4",
"formula_reduced": "AgH18C4S4BrN8O",
"formula_anonymous": "ABCD4E4F8G18",
"energy": -833.02591981,
"energy_per_atom": -5.62855351222973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -808.54191981,
"band_gap": 3.103,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0661085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.602000Z",
"spacegroup": 14
},
{
"id": "mp-1202066",
"created_at": "2022-09-04T14:47:19.717133Z",
"structure_string": "Ag8 H64 C16 S16 Br8 N32\n1.0\n6.215998 0.000000 0.000000\n0.000000 8.590120 0.000000\n-1.817837 0.000000 38.531734\nAg H C S Br N\n8 64 16 16 8 32\ndirect\n0.710080 0.809844 0.591705 Ag\n0.289920 0.309844 0.908295 Ag\n0.289920 0.190156 0.408295 Ag\n0.710080 0.690156 0.091705 Ag\n0.378524 0.748870 0.656662 Ag\n0.621476 0.248870 0.843338 Ag\n0.621476 0.251130 0.343338 Ag\n0.378524 0.751130 0.156662 Ag\n0.352846 0.990683 0.787161 H\n0.647154 0.490683 0.712839 H\n0.647154 0.009317 0.212839 H\n0.352846 0.509317 0.287161 H\n0.618389 0.988170 0.773759 H\n0.381611 0.488170 0.726241 H\n0.381611 0.011830 0.226241 H\n0.618389 0.511830 0.273759 H\n0.078275 0.896876 0.752843 H\n0.921725 0.396876 0.747157 H\n0.921725 0.103124 0.247157 H\n0.078275 0.603124 0.252843 H\n0.122650 0.821672 0.711413 H\n0.877350 0.321672 0.788587 H\n0.877350 0.178328 0.288587 H\n0.122650 0.678328 0.211413 H\n0.018693 0.461309 0.579716 H\n0.981307 0.961309 0.920284 H\n0.981307 0.538691 0.420284 H\n0.018693 0.038691 0.079716 H\n0.113256 0.494668 0.622720 H\n0.886744 0.994668 0.877280 H\n0.886744 0.505332 0.377280 H\n0.113256 0.005332 0.122720 H\n0.262909 0.460128 0.534725 H\n0.737091 0.960128 0.965275 H\n0.737091 0.539872 0.465275 H\n0.262909 0.039872 0.034725 H\n0.527489 0.524039 0.544625 H\n0.472511 0.024039 0.955375 H\n0.472511 0.475961 0.455375 H\n0.527489 0.975961 0.044625 H\n0.854190 0.273382 0.649715 H\n0.145810 0.773382 0.850285 H\n0.145810 0.726618 0.350285 H\n0.854190 0.226618 0.149715 H\n0.744937 0.126666 0.621869 H\n0.255063 0.626666 0.878131 H\n0.255063 0.873334 0.378131 H\n0.744937 0.373334 0.121869 H\n0.186395 0.249195 0.675065 H\n0.813605 0.749195 0.824935 H\n0.813605 0.750805 0.324935 H\n0.186395 0.250805 0.175065 H\n0.336190 0.074715 0.670742 H\n0.663810 0.574715 0.829258 H\n0.663810 0.925285 0.329258 H\n0.336190 0.425285 0.170742 H\n0.767685 0.231117 0.493316 H\n0.232315 0.731117 0.006684 H\n0.232315 0.768883 0.506684 H\n0.767685 0.268883 0.993316 H\n0.497566 0.193631 0.502342 H\n0.502434 0.693631 0.997658 H\n0.502434 0.806369 0.497658 H\n0.497566 0.306369 0.002342 H\n0.039514 0.156360 0.530016 H\n0.960486 0.656360 0.969984 H\n0.960486 0.843640 0.469984 H\n0.039514 0.343640 0.030016 H\n0.991082 0.060094 0.568986 H\n0.008918 0.560094 0.931014 H\n0.008918 0.939906 0.431014 H\n0.991082 0.439906 0.068986 H\n0.390661 0.905111 0.738102 C\n0.609339 0.405111 0.761898 C\n0.609339 0.094889 0.261898 C\n0.390661 0.594889 0.238102 C\n0.340500 0.509674 0.586317 C\n0.659500 0.009674 0.913683 C\n0.659500 0.490326 0.413683 C\n0.340500 0.990326 0.086317 C\n0.042832 0.080330 0.644524 C\n0.957168 0.580330 0.855476 C\n0.957168 0.919670 0.355476 C\n0.042832 0.419670 0.144524 C\n0.721300 0.124899 0.540039 C\n0.278700 0.624899 0.959961 C\n0.278700 0.875101 0.459961 C\n0.721300 0.375101 0.040039 C\n0.572321 0.875444 0.706557 S\n0.427679 0.375444 0.793443 S\n0.427679 0.124556 0.293443 S\n0.572321 0.624556 0.206557 S\n0.549056 0.560407 0.616023 S\n0.450944 0.060407 0.883977 S\n0.450944 0.439593 0.383977 S\n0.549056 0.939593 0.116023 S\n0.067536 0.899968 0.625311 S\n0.932464 0.399968 0.874689 S\n0.932464 0.100032 0.374689 S\n0.067536 0.600032 0.125311 S\n0.533371 0.055982 0.567568 S\n0.466629 0.555982 0.932432 S\n0.466629 0.944018 0.432432 S\n0.533371 0.444018 0.067568 S\n0.848826 0.675202 0.525896 Br\n0.151174 0.175202 0.974104 Br\n0.151174 0.324798 0.474104 Br\n0.848826 0.824798 0.025896 Br\n0.038761 0.509279 0.685791 Br\n0.961239 0.009279 0.814209 Br\n0.961239 0.490721 0.314209 Br\n0.038761 0.990721 0.185791 Br\n0.460054 0.961923 0.768960 N\n0.539946 0.461923 0.731040 N\n0.539946 0.038077 0.231040 N\n0.460054 0.538077 0.268960 N\n0.180027 0.875615 0.733379 N\n0.819973 0.375615 0.766621 N\n0.819973 0.124385 0.266621 N\n0.180027 0.624385 0.233379 N\n0.144731 0.479278 0.597162 N\n0.855269 0.979278 0.902838 N\n0.855269 0.520722 0.402838 N\n0.144731 0.020722 0.097162 N\n0.379194 0.494481 0.552852 N\n0.620806 0.994481 0.947148 N\n0.620806 0.505519 0.447148 N\n0.379194 0.005519 0.052852 N\n0.862908 0.164344 0.639340 N\n0.137092 0.664344 0.860660 N\n0.137092 0.835656 0.360660 N\n0.862908 0.335656 0.139340 N\n0.203672 0.140837 0.664278 N\n0.796328 0.640837 0.835722 N\n0.796328 0.859163 0.335722 N\n0.203672 0.359163 0.164278 N\n0.657181 0.188580 0.509686 N\n0.342819 0.688580 0.990314 N\n0.342819 0.811420 0.490314 N\n0.657181 0.311420 0.009686 N\n0.933913 0.122037 0.548000 N\n0.066087 0.622037 0.952000 N\n0.066087 0.877963 0.452000 N\n0.933913 0.377963 0.048000 N\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-H-N-S",
"density": 2.195366997811742,
"density_atomic": 0.06998965322787241,
"volume": 2057.4469704995477,
"volume_molar": 8.604330043461003,
"formula_full": "Ag8 H64 C16 S16 Br8 N32",
"formula_reduced": "AgH8C2S2BrN4",
"formula_anonymous": "ABC2D2E4F8",
"energy": -795.6327034799999,
"energy_per_atom": -5.525227107499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.76070348,
"band_gap": 2.9647,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.02328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.369000Z",
"spacegroup": 14
},
{
"id": "mp-1202797",
"created_at": "2022-09-04T14:40:21.107368Z",
"structure_string": "Ag4 H24 C6 S6 Br4 N12\n1.0\n4.397902 0.000000 -0.627841\n0.000000 8.407144 0.000000\n-1.134407 0.000000 21.983771\nAg H C S Br N\n4 24 6 6 4 12\ndirect\n0.524191 0.442795 0.178259 Ag\n0.475809 0.442795 0.321741 Ag\n0.475809 0.557205 0.821741 Ag\n0.524191 0.557205 0.678259 Ag\n0.822968 0.615081 0.021520 H\n0.177032 0.615081 0.478480 H\n0.177032 0.384919 0.978480 H\n0.822968 0.384919 0.521520 H\n0.020462 0.489448 0.079314 H\n0.979538 0.489448 0.420686 H\n0.979538 0.510552 0.920686 H\n0.020462 0.510552 0.579314 H\n0.856792 0.881677 0.030009 H\n0.143208 0.881677 0.469991 H\n0.143208 0.118323 0.969991 H\n0.856792 0.118323 0.530009 H\n0.099558 0.974025 0.091979 H\n0.900442 0.974025 0.408021 H\n0.900442 0.025975 0.908021 H\n0.099558 0.025975 0.591979 H\n0.185289 0.932612 0.295412 H\n0.814711 0.932612 0.204588 H\n0.814711 0.067388 0.704588 H\n0.185289 0.067388 0.795412 H\n0.305544 0.111112 0.333013 H\n0.694456 0.111112 0.166987 H\n0.694456 0.888888 0.666987 H\n0.305544 0.888888 0.833013 H\n0.085890 0.729163 0.095722 C\n0.914110 0.729163 0.404278 C\n0.914110 0.270837 0.904278 C\n0.085890 0.270837 0.595722 C\n0.000000 0.133245 0.250000 C\n0.000000 0.866755 0.750000 C\n0.327015 0.716726 0.166587 S\n0.672985 0.716726 0.333413 S\n0.672985 0.283274 0.833413 S\n0.327015 0.283274 0.666587 S\n0.000000 0.339896 0.250000 S\n0.000000 0.660103 0.750000 S\n0.432743 0.243573 0.078212 Br\n0.567257 0.243573 0.421788 Br\n0.567257 0.756427 0.921788 Br\n0.432743 0.756427 0.578212 Br\n0.969739 0.601351 0.063129 N\n0.030261 0.601351 0.436871 N\n0.030261 0.398649 0.936871 N\n0.969739 0.398649 0.563129 N\n0.001318 0.872802 0.071866 N\n0.998682 0.872802 0.428134 N\n0.998682 0.127198 0.928134 N\n0.001318 0.127198 0.571866 N\n0.178526 0.053662 0.295444 N\n0.821474 0.053662 0.204556 N\n0.821474 0.946338 0.704556 N\n0.178526 0.946338 0.795444 N\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-H-N-S",
"density": 2.485787848613867,
"density_atomic": 0.06940694760849729,
"volume": 806.8356544920885,
"volume_molar": 8.67656764560372,
"formula_full": "Ag4 H24 C6 S6 Br4 N12",
"formula_reduced": "Ag2H12C3S3(BrN3)2",
"formula_anonymous": "A2B2C3D3E6F12",
"energy": -303.95597721,
"energy_per_atom": -5.427785307321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.46997721,
"band_gap": 2.7767,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.911000Z",
"spacegroup": 13
},
{
"id": "mp-1229204",
"created_at": "2022-09-04T14:41:14.344131Z",
"structure_string": "Ag8 Hg10 S10 I2 Br2 Cl4\n1.0\n0.000000 0.000000 -4.381347\n0.044729 -12.533400 0.000000\n-17.654175 0.063567 0.000000\nAg Hg S I Br Cl\n8 10 10 2 2 4\ndirect\n0.418669 0.313052 0.578223 Ag\n0.418669 0.686948 0.421777 Ag\n0.574068 0.187039 0.081151 Ag\n0.574068 0.812961 0.918849 Ag\n0.129780 0.104864 0.687210 Ag\n0.129780 0.895136 0.312790 Ag\n0.875285 0.392431 0.186342 Ag\n0.875285 0.607569 0.813658 Ag\n0.996364 0.579983 0.592473 Hg\n0.996364 0.420017 0.407527 Hg\n0.002865 0.922225 0.091777 Hg\n0.002865 0.077775 0.908223 Hg\n0.346055 0.500000 0.000000 Hg\n0.651053 0.000000 0.500000 Hg\n0.376093 0.327090 0.842128 Hg\n0.376093 0.672910 0.157872 Hg\n0.625743 0.171898 0.339466 Hg\n0.625743 0.828102 0.660534 Hg\n0.623031 0.640165 0.682811 S\n0.623031 0.359835 0.317189 S\n0.379710 0.862260 0.180198 S\n0.379710 0.137740 0.819802 S\n0.363351 0.516852 0.864464 S\n0.363351 0.483148 0.135536 S\n0.635690 0.983868 0.363892 S\n0.635690 0.016132 0.636108 S\n0.334030 0.500000 0.500000 S\n0.663464 0.000000 0.000000 S\n0.879038 0.328497 0.684255 I\n0.879038 0.671503 0.315745 I\n0.127503 0.175099 0.180513 Br\n0.127503 0.824901 0.819487 Br\n0.145022 0.192408 0.481167 Cl\n0.145022 0.807592 0.518833 Cl\n0.850488 0.305085 0.984785 Cl\n0.850488 0.694915 0.015215 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ag",
"Hg",
"S",
"I",
"Br",
"Cl"
],
"chemical_system": "Ag-Br-Cl-Hg-I-S",
"density": 6.414661908299147,
"density_atomic": 0.037135057741530496,
"volume": 969.434334815613,
"volume_molar": 16.216861171768308,
"formula_full": "Ag8 Hg10 S10 I2 Br2 Cl4",
"formula_reduced": "Ag4Hg5S5IBrCl2",
"formula_anonymous": "ABC2D4E5F5",
"energy": -99.78100758,
"energy_per_atom": -2.7716946549999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.46900758,
"band_gap": 0.8686999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.021000Z",
"spacegroup": 3
},
{
"id": "mp-1229155",
"created_at": "2022-09-04T14:44:59.923890Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.538843 0.000000 0.000000\n0.013562 6.980989 0.000000\n0.011766 0.062472 13.284895\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n0.012024 0.790099 0.457361 Ag\n0.011588 0.211102 0.544301 Ag\n0.987252 0.291745 0.043733 Ag\n0.987558 0.705153 0.949779 Ag\n0.501077 0.627531 0.244061 Hg\n0.504748 0.370571 0.757356 Hg\n0.495424 0.128734 0.262097 Hg\n0.496558 0.871745 0.739496 Hg\n0.509305 0.861151 0.378621 S\n0.509056 0.137599 0.623569 S\n0.489144 0.362789 0.127331 S\n0.491765 0.635538 0.872781 S\n0.004816 0.874179 0.127765 Br\n0.000060 0.133247 0.870030 Cl\n0.999898 0.371000 0.372063 Cl\n0.999726 0.627817 0.629655 Cl\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ag",
"Hg",
"S",
"Br",
"Cl"
],
"chemical_system": "Ag-Br-Cl-Hg-S",
"density": 6.10800835172548,
"density_atomic": 0.038010163886164086,
"volume": 420.9400424559624,
"volume_molar": 15.843501169938635,
"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
"formula_reduced": "Ag4Hg4S4BrCl3",
"formula_anonymous": "AB3C4D4E4",
"energy": -45.89547896,
"energy_per_atom": -2.868467435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.50747896,
"band_gap": 1.5993999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.070000Z",
"spacegroup": 1
},
{
"id": "mp-1229222",
"created_at": "2022-09-04T14:46:55.036644Z",
"structure_string": "Ag40 Te16 Br4 Cl4\n1.0\n7.744135 0.000000 0.000000\n0.000000 14.127610 0.000000\n0.000000 14.110549 14.181823\nAg Te Br Cl\n40 16 4 4\ndirect\n0.696335 0.151359 0.146412 Ag\n0.803665 0.151359 0.646412 Ag\n0.303665 0.848641 0.853588 Ag\n0.196335 0.848641 0.353588 Ag\n0.706388 0.946634 0.352106 Ag\n0.793612 0.946634 0.852106 Ag\n0.293612 0.053366 0.647894 Ag\n0.206388 0.053366 0.147894 Ag\n0.993178 0.253584 0.359097 Ag\n0.506822 0.253584 0.859097 Ag\n0.006822 0.746416 0.640903 Ag\n0.493178 0.746416 0.140903 Ag\n0.992298 0.465733 0.143642 Ag\n0.507702 0.465733 0.643642 Ag\n0.007702 0.534267 0.856358 Ag\n0.492298 0.534267 0.356358 Ag\n0.643915 0.370730 0.249811 Ag\n0.856085 0.370730 0.749811 Ag\n0.356085 0.629270 0.750189 Ag\n0.143915 0.629270 0.250189 Ag\n0.624040 0.522256 0.899928 Ag\n0.875960 0.522256 0.399928 Ag\n0.375960 0.477744 0.100072 Ag\n0.124040 0.477744 0.600072 Ag\n0.374227 0.175893 0.399107 Ag\n0.125773 0.175893 0.899107 Ag\n0.625773 0.824107 0.600893 Ag\n0.874227 0.824107 0.100893 Ag\n0.936522 0.177282 0.249596 Ag\n0.563478 0.177282 0.749596 Ag\n0.063478 0.822718 0.750404 Ag\n0.436522 0.822718 0.250404 Ag\n0.874332 0.009346 0.572470 Ag\n0.625668 0.009346 0.072470 Ag\n0.125668 0.990654 0.427530 Ag\n0.374332 0.990654 0.927530 Ag\n0.870975 0.652743 0.927026 Ag\n0.629025 0.652743 0.427026 Ag\n0.129025 0.347257 0.072974 Ag\n0.370975 0.347257 0.572974 Ag\n0.764306 0.561867 0.249650 Te\n0.735694 0.561867 0.749650 Te\n0.235694 0.438133 0.750350 Te\n0.264306 0.438133 0.250350 Te\n0.717191 0.080251 0.411512 Te\n0.782809 0.080251 0.911512 Te\n0.282809 0.919749 0.588488 Te\n0.217191 0.919749 0.088488 Te\n0.713766 0.402930 0.088330 Te\n0.786234 0.402930 0.588330 Te\n0.286234 0.597070 0.911670 Te\n0.213766 0.597070 0.411670 Te\n0.787705 0.885707 0.249984 Te\n0.712295 0.885707 0.749984 Te\n0.212295 0.114293 0.750016 Te\n0.287705 0.114293 0.250016 Te\n0.475128 0.754155 0.499186 Br\n0.024872 0.754155 0.999186 Br\n0.524872 0.245845 0.500814 Br\n0.975128 0.245845 0.000814 Br\n0.982126 0.752276 0.498108 Cl\n0.517874 0.752276 0.998108 Cl\n0.017874 0.247724 0.501892 Cl\n0.482126 0.247724 0.001892 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ag",
"Te",
"Br",
"Cl"
],
"chemical_system": "Ag-Br-Cl-Te",
"density": 7.29653849852453,
"density_atomic": 0.04124832338528632,
"volume": 1551.5782157300828,
"volume_molar": 14.59972252386907,
"formula_full": "Ag40 Te16 Br4 Cl4",
"formula_reduced": "Ag10Te4BrCl",
"formula_anonymous": "ABC4D10",
"energy": -199.11683788,
"energy_per_atom": -3.111200591875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.77283788,
"band_gap": 0.2208000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.815000Z",
"spacegroup": 14
}
]
}