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{
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"results": [
{
"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,
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"energy_uncorrected": -808.54191981,
"band_gap": 3.103,
"is_gap_direct": false,
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"total_magnetization": 0.0661085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.602000Z",
"spacegroup": 14
},
{
"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,
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"energy_uncorrected": -35.77997574,
"band_gap": 0.2433,
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"updated_at": "2021-11-28T01:36:52.861000Z",
"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,
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"band_gap": 2.5986,
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"updated_at": "2021-11-28T01:36:47.906000Z",
"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": [
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"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,
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"updated_at": "2021-11-28T01:36:30.453000Z",
"spacegroup": 225
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{
"id": "mp-1060967",
"created_at": "2022-09-04T14:44:11.656243Z",
"structure_string": "Ag1 Br1\n1.0\n3.604067 0.000000 0.000000\n0.000000 3.604067 0.000000\n0.000000 0.000000 3.604067\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
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"chemical_system": "Ag-Br",
"density": 6.6604231893666155,
"density_atomic": 0.042721985449811054,
"volume": 46.814303664551375,
"volume_molar": 14.09611631246561,
"formula_full": "Ag1 Br1",
"formula_reduced": "AgBr",
"formula_anonymous": "AB",
"energy": -5.2948371,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:30.389000Z",
"spacegroup": 221
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{
"id": "mp-1183272",
"created_at": "2022-09-04T14:48:18.052732Z",
"structure_string": "Ag6 Br2\n1.0\n3.272696 -5.668477 0.000000\n3.272696 5.668477 0.000000\n0.000000 0.000000 4.722194\nAg Br\n6 2\ndirect\n0.147344 0.294689 0.250000 Ag\n0.705311 0.852656 0.250000 Ag\n0.147344 0.852656 0.250000 Ag\n0.852656 0.705311 0.750000 Ag\n0.294689 0.147344 0.750000 Ag\n0.852656 0.147344 0.750000 Ag\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
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"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 7.648671575046948,
"density_atomic": 0.045660862611464986,
"volume": 175.204749592078,
"volume_molar": 13.188845798300578,
"formula_full": "Ag6 Br2",
"formula_reduced": "Ag3Br",
"formula_anonymous": "AB3",
"energy": -20.67503616,
"energy_per_atom": -2.58437952,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:07.153000Z",
"spacegroup": 194
},
{
"id": "mp-862982",
"created_at": "2022-09-04T14:46:09.769038Z",
"structure_string": "Ag4 Br6\n1.0\n6.727503 -3.512698 0.000000\n6.727503 3.512698 0.000000\n4.893382 0.000000 5.801134\nAg Br\n4 6\ndirect\n0.839669 0.839669 0.839669 Ag\n0.660331 0.660331 0.660331 Ag\n0.339669 0.339669 0.339669 Ag\n0.160331 0.160331 0.160331 Ag\n0.927816 0.250000 0.572184 Br\n0.250000 0.572184 0.927816 Br\n0.572184 0.927816 0.250000 Br\n0.427816 0.072184 0.750000 Br\n0.750000 0.427816 0.072184 Br\n0.072184 0.750000 0.427816 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 5.516716510957557,
"density_atomic": 0.03647223634278159,
"volume": 274.18115812849385,
"volume_molar": 16.511575279896082,
"formula_full": "Ag4 Br6",
"formula_reduced": "Ag2Br3",
"formula_anonymous": "A2B3",
"energy": -27.0858739,
"energy_per_atom": -2.70858739,
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"updated_at": "2021-11-28T01:37:22.010000Z",
"spacegroup": 167
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{
"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,
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"elements": [
"Ag",
"Br"
],
"chemical_system": "Ag-Br",
"density": 4.917995433683658,
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"volume": 63.40043985927066,
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"formula_full": "Ag1 Br1",
"formula_reduced": "AgBr",
"formula_anonymous": "AB",
"energy": -5.73811555,
"energy_per_atom": -2.869057775,
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"band_gap": 1.1708,
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"updated_at": "2021-11-28T01:37:03.380000Z",
"spacegroup": 216
},
{
"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,
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"elements": [
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"density": 6.224582901346875,
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"volume": 50.0922035521385,
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"formula_full": "Ag1 Br1",
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"energy": -5.66352725,
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"updated_at": "2021-11-28T01:35:52.807000Z",
"spacegroup": 225
},
{
"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,
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"elements": [
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"density": 6.2451636235626085,
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"formula_full": "Ag2 Br2",
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