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{
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{
"id": "mp-1203593",
"created_at": "2022-09-04T14:47:29.785657Z",
"structure_string": "Cs8 Zr12 B2 Br34\n1.0\n12.864400 0.000000 0.000000\n0.000000 12.864400 0.000000\n0.000000 0.000000 11.820461\nCs Zr B Br\n8 12 2 34\ndirect\n0.479031 0.719372 0.339192 Cs\n0.020969 0.219372 0.660808 Cs\n0.520969 0.280628 0.339192 Cs\n0.979031 0.780628 0.660808 Cs\n0.719372 0.520969 0.660808 Cs\n0.780628 0.020969 0.339192 Cs\n0.280628 0.479031 0.660808 Cs\n0.219372 0.979031 0.339192 Cs\n0.592049 0.907951 0.697330 Zr\n0.907951 0.407951 0.302670 Zr\n0.407951 0.092049 0.697330 Zr\n0.092049 0.592049 0.302670 Zr\n0.591950 0.908050 0.978223 Zr\n0.908050 0.408050 0.021777 Zr\n0.408050 0.091950 0.978223 Zr\n0.091950 0.591950 0.021777 Zr\n0.871148 0.628852 0.159269 Zr\n0.628852 0.128852 0.840731 Zr\n0.128852 0.371148 0.159269 Zr\n0.371148 0.871148 0.840731 Zr\n0.000000 0.500000 0.161692 B\n0.500000 0.000000 0.838308 B\n0.000000 0.500000 0.836702 Br\n0.500000 0.000000 0.163298 Br\n0.705464 0.794536 0.159802 Br\n0.794536 0.294536 0.840198 Br\n0.294536 0.205464 0.159802 Br\n0.205464 0.705464 0.840198 Br\n0.455730 0.747870 0.679675 Br\n0.044270 0.247870 0.320325 Br\n0.544270 0.252130 0.679675 Br\n0.955730 0.752130 0.320325 Br\n0.747870 0.544270 0.320325 Br\n0.752130 0.044270 0.679675 Br\n0.252130 0.455730 0.320325 Br\n0.247870 0.955730 0.679675 Br\n0.704772 0.795228 0.528495 Br\n0.795228 0.295228 0.471505 Br\n0.295228 0.204772 0.528495 Br\n0.204772 0.704772 0.471505 Br\n0.000000 0.500000 0.487796 Br\n0.500000 0.000000 0.512204 Br\n0.459393 0.746055 0.998358 Br\n0.040607 0.246055 0.001642 Br\n0.540607 0.253945 0.998358 Br\n0.959393 0.753945 0.001642 Br\n0.746055 0.540607 0.001642 Br\n0.753945 0.040607 0.998358 Br\n0.253945 0.459393 0.001642 Br\n0.246055 0.959393 0.998358 Br\n0.708848 0.791152 0.837505 Br\n0.791152 0.291152 0.162495 Br\n0.291152 0.208848 0.837505 Br\n0.208848 0.708848 0.162495 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.500000 Br\n",
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"formula_full": "Cs8 Zr12 B2 Br34",
"formula_reduced": "Cs4Zr6BBr17",
"formula_anonymous": "AB4C6D17",
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"updated_at": "2021-11-28T01:38:10.735000Z",
"spacegroup": 113
},
{
"id": "mp-1120715",
"created_at": "2022-09-04T14:40:42.400015Z",
"structure_string": "Ag3 Bi1 Br6\n1.0\n0.000000 5.589855 5.589855\n5.589855 0.000000 5.589855\n5.589855 5.589855 0.000000\nAg Bi Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746425 0.746425 0.253575 Br\n0.253575 0.746425 0.253575 Br\n0.746425 0.253575 0.253575 Br\n0.253575 0.253575 0.746425 Br\n0.746425 0.253575 0.746425 Br\n0.253575 0.746425 0.746425 Br\n",
"nsites": 10,
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"density": 4.810628823628253,
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"volume": 349.3265728581724,
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"formula_full": "Ag3 Bi1 Br6",
"formula_reduced": "Ag3BiBr6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:35:08.790000Z",
"spacegroup": 225
},
{
"id": "mp-1223306",
"created_at": "2022-09-04T14:42:05.482972Z",
"structure_string": "La1 Tl9 Te6\n1.0\n-4.528993 4.528993 6.812264\n4.528993 -4.528993 6.812264\n4.528993 4.528993 -6.812264\nLa Tl Te\n1 9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.804129 0.009302 0.497328 Tl\n0.511974 0.306801 0.502672 Tl\n0.306801 0.804129 0.794828 Tl\n0.009302 0.511974 0.205172 Tl\n0.195871 0.990698 0.502672 Tl\n0.488026 0.693199 0.497328 Tl\n0.693199 0.195871 0.205172 Tl\n0.990698 0.488026 0.794828 Tl\n0.500000 0.500000 0.000000 Tl\n0.847722 0.671107 0.518829 Te\n0.152278 0.328893 0.481171 Te\n0.328893 0.847722 0.176614 Te\n0.671107 0.152278 0.823386 Te\n0.761613 0.761613 0.000000 Te\n0.238387 0.238387 0.000000 Te\n",
"nsites": 16,
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"elements": [
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"density": 8.152134734378961,
"density_atomic": 0.028626300265324475,
"volume": 558.9265763197864,
"volume_molar": 21.037090731891478,
"formula_full": "La1 Tl9 Te6",
"formula_reduced": "La(Tl3Te2)3",
"formula_anonymous": "AB6C9",
"energy": -55.78749149,
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"spacegroup": 87
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{
"id": "mp-1185294",
"created_at": "2022-09-04T14:42:09.005061Z",
"structure_string": "Li1 Ac2 Pb1\n1.0\n0.000000 4.118656 4.118656\n4.118656 0.000000 4.118656\n4.118656 4.118656 0.000000\nLi Ac Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Pb\n",
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"density": 7.9400029553169595,
"density_atomic": 0.0286261824664308,
"volume": 139.73221908617046,
"volume_molar": 21.037177301101924,
"formula_full": "Li1 Ac2 Pb1",
"formula_reduced": "LiAc2Pb",
"formula_anonymous": "ABC2",
"energy": -14.92692787,
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"updated_at": "2021-11-28T01:35:40.407000Z",
"spacegroup": 225
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{
"id": "mp-1193242",
"created_at": "2022-09-04T14:46:14.424895Z",
"structure_string": "Cs8 Co4 Cl16\n1.0\n7.468564 0.000000 0.000000\n0.000000 9.935714 0.000000\n0.000000 0.000000 13.182057\nCs Co Cl\n8 4 16\ndirect\n0.250000 0.859036 0.598269 Cs\n0.250000 0.359036 0.901731 Cs\n0.750000 0.140964 0.401731 Cs\n0.750000 0.640964 0.098269 Cs\n0.250000 0.520671 0.324855 Cs\n0.250000 0.020671 0.175145 Cs\n0.750000 0.479329 0.675145 Cs\n0.750000 0.979329 0.824855 Cs\n0.250000 0.266535 0.578103 Co\n0.250000 0.766535 0.921897 Co\n0.750000 0.733465 0.421897 Co\n0.750000 0.233465 0.078103 Co\n0.250000 0.491893 0.596868 Cl\n0.250000 0.991893 0.903132 Cl\n0.750000 0.508107 0.403132 Cl\n0.750000 0.008107 0.096868 Cl\n0.250000 0.191255 0.416776 Cl\n0.250000 0.691255 0.083224 Cl\n0.750000 0.808745 0.583224 Cl\n0.750000 0.308745 0.916776 Cl\n0.493453 0.178177 0.651599 Cl\n0.006547 0.678177 0.848401 Cl\n0.993453 0.821823 0.348401 Cl\n0.506547 0.321823 0.151599 Cl\n0.506547 0.821823 0.348401 Cl\n0.993453 0.321823 0.151599 Cl\n0.006547 0.178177 0.651599 Cl\n0.493453 0.678177 0.848401 Cl\n",
"nsites": 28,
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"elements": [
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"density": 3.168061368372294,
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"volume": 978.1813402382887,
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"formula_full": "Cs8 Co4 Cl16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:27.648000Z",
"spacegroup": 62
},
{
"id": "mp-34034",
"created_at": "2022-09-04T14:47:35.590318Z",
"structure_string": "Ba8 P5 Br1\n1.0\n-4.971304 4.971304 4.947671\n4.971304 -4.971304 4.947671\n4.971304 4.971304 -4.947671\nBa P Br\n8 5 1\ndirect\n0.735362 0.366634 0.243950 Ba\n0.985752 0.740003 0.098689 Ba\n0.641315 0.887063 0.901311 Ba\n0.122684 0.491412 0.756050 Ba\n0.633366 0.877316 0.368729 Ba\n0.508588 0.264638 0.631271 Ba\n0.259997 0.358685 0.245748 Ba\n0.112937 0.014248 0.754252 Ba\n0.747874 0.632249 0.626332 P\n0.367751 0.994083 0.115625 P\n0.005917 0.121542 0.373668 P\n0.500000 0.500000 0.000000 P\n0.878458 0.252126 0.884375 P\n0.250000 0.750000 0.500000 Br\n",
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"density": 4.52693705872631,
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"volume": 489.1042621642395,
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"formula_full": "Ba8 P5 Br1",
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"updated_at": "2021-11-28T01:38:18.280000Z",
"spacegroup": 82
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{
"id": "mp-1187374",
"created_at": "2022-09-04T14:42:44.793727Z",
"structure_string": "Sr1 Ac1 In2\n1.0\n0.000000 4.118818 4.118818\n4.118818 0.000000 4.118818\n4.118818 4.118818 0.000000\nSr Ac In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"volume": 139.7487080888025,
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"formula_full": "Sr1 Ac1 In2",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:41:07.067933Z",
"structure_string": "Ce4 Se8\n1.0\n5.500380 0.000000 0.000000\n0.000000 5.500380 0.000000\n0.000000 0.000000 13.857908\nCe Se\n4 8\ndirect\n0.714625 0.285375 0.750000 Ce\n0.285375 0.714625 0.250000 Ce\n0.785375 0.785375 0.500000 Ce\n0.214625 0.214625 0.000000 Ce\n0.838751 0.286505 0.549835 Se\n0.161249 0.713495 0.049835 Se\n0.786505 0.661249 0.299835 Se\n0.213495 0.338751 0.799835 Se\n0.713495 0.161249 0.950165 Se\n0.286505 0.838751 0.450165 Se\n0.661249 0.786505 0.700165 Se\n0.338751 0.213495 0.200165 Se\n",
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"volume": 419.2596450565219,
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"formula_full": "Ce4 Se8",
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{
"id": "mp-1542042",
"created_at": "2022-09-04T14:41:53.414192Z",
"structure_string": "Cs1 Hg5 Cl11\n1.0\n6.886990 0.222899 -2.150198\n-3.904282 8.753165 -2.209580\n0.149972 -0.409762 9.826147\nCs Hg Cl\n1 5 11\ndirect\n0.000000 0.000000 0.000000 Cs\n0.660726 0.031554 0.338877 Hg\n0.000000 0.500000 0.500000 Hg\n0.339274 0.968446 0.661123 Hg\n0.339274 0.661123 0.968446 Hg\n0.660726 0.338877 0.031554 Hg\n0.980128 0.833339 0.585509 Cl\n0.686446 0.117107 0.710688 Cl\n0.686446 0.710688 0.117107 Cl\n0.500000 0.000000 0.000000 Cl\n0.313554 0.882893 0.289312 Cl\n0.980128 0.585509 0.833339 Cl\n0.365587 0.630556 0.630556 Cl\n0.634413 0.369444 0.369444 Cl\n0.019872 0.414491 0.166661 Cl\n0.313554 0.289312 0.882893 Cl\n0.019872 0.166661 0.414491 Cl\n",
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"formula_full": "Cs1 Hg5 Cl11",
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{
"id": "mp-1192634",
"created_at": "2022-09-04T14:44:18.560894Z",
"structure_string": "Ba4 Lu8 Te16\n1.0\n4.430246 0.000000 0.000000\n0.000000 13.732437 0.000000\n0.000000 0.000000 16.081717\nBa Lu Te\n4 8 16\ndirect\n0.250000 0.238691 0.330093 Ba\n0.250000 0.738691 0.169907 Ba\n0.750000 0.761309 0.669907 Ba\n0.750000 0.261309 0.830093 Ba\n0.250000 0.081010 0.596418 Lu\n0.250000 0.581010 0.903582 Lu\n0.750000 0.918990 0.403582 Lu\n0.750000 0.418990 0.096418 Lu\n0.250000 0.557934 0.390240 Lu\n0.250000 0.057934 0.109760 Lu\n0.750000 0.442066 0.609760 Lu\n0.750000 0.942066 0.890240 Lu\n0.250000 0.089574 0.924895 Te\n0.250000 0.589574 0.575105 Te\n0.750000 0.910426 0.075105 Te\n0.750000 0.410426 0.424895 Te\n0.250000 0.295793 0.657375 Te\n0.250000 0.795793 0.842625 Te\n0.750000 0.704207 0.342625 Te\n0.750000 0.204207 0.157375 Te\n0.250000 0.375118 0.972277 Te\n0.250000 0.875118 0.527723 Te\n0.750000 0.624882 0.027723 Te\n0.750000 0.124882 0.472277 Te\n0.250000 0.472088 0.215710 Te\n0.250000 0.972088 0.284290 Te\n0.750000 0.527912 0.784290 Te\n0.750000 0.027912 0.715710 Te\n",
"nsites": 28,
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"volume": 978.3806903324039,
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"formula_full": "Ba4 Lu8 Te16",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-568403",
"created_at": "2022-09-04T14:48:13.662919Z",
"structure_string": "Cs4 Sn2 As4 Se18\n1.0\n18.197094 0.000000 0.000000\n0.000000 7.429093 0.000000\n0.000000 3.407892 7.237311\nCs Sn As Se\n4 2 4 18\ndirect\n0.063467 0.692273 0.242187 Cs\n0.791669 0.085099 0.483210 Cs\n0.563467 0.307727 0.757813 Cs\n0.291669 0.914901 0.516790 Cs\n0.667949 0.677288 0.118374 Sn\n0.167949 0.322712 0.881626 Sn\n0.354653 0.190881 0.935970 As\n0.953591 0.361765 0.840631 As\n0.453591 0.638235 0.159369 As\n0.854653 0.809119 0.064030 As\n0.118406 0.701451 0.792311 Se\n0.753433 0.027408 0.005720 Se\n0.106136 0.187480 0.227612 Se\n0.292864 0.432833 0.010129 Se\n0.851385 0.624549 0.412434 Se\n0.995403 0.707951 0.689582 Se\n0.223696 0.397317 0.535988 Se\n0.351385 0.375451 0.587566 Se\n0.792864 0.567167 0.989871 Se\n0.048006 0.199323 0.756203 Se\n0.253433 0.972592 0.994280 Se\n0.478543 0.744474 0.827119 Se\n0.495403 0.292049 0.310418 Se\n0.723696 0.602683 0.464012 Se\n0.606136 0.812520 0.772388 Se\n0.548006 0.800677 0.243797 Se\n0.618406 0.298549 0.207689 Se\n0.978543 0.255526 0.172881 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Sn",
"As",
"Se"
],
"chemical_system": "As-Cs-Se-Sn",
"density": 4.226051713368852,
"density_atomic": 0.028618242695978707,
"volume": 978.3969021946417,
"volume_molar": 21.04301380058602,
"formula_full": "Cs4 Sn2 As4 Se18",
"formula_reduced": "Cs2SnAs2Se9",
"formula_anonymous": "AB2C2D9",
"energy": -114.09709702,
"energy_per_atom": -4.074896322142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.60109702,
"band_gap": 0.7742000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.035000Z",
"spacegroup": 4
},
{
"id": "mp-1225983",
"created_at": "2022-09-04T14:45:10.059931Z",
"structure_string": "Cs4 In1 Sb1 Cl12\n1.0\n7.676958 0.000000 0.000000\n0.000000 7.676958 0.000000\n0.000000 0.000000 10.672170\nCs In Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.781364 Cs\n0.000000 0.500000 0.218636 Cs\n0.500000 0.000000 0.218636 Cs\n0.000000 0.500000 0.781364 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.760582 Cl\n0.500000 0.500000 0.273961 Cl\n0.722155 0.722155 0.500000 Cl\n0.236074 0.236074 0.000000 Cl\n0.722155 0.277845 0.500000 Cl\n0.236074 0.763926 0.000000 Cl\n0.000000 0.000000 0.239418 Cl\n0.500000 0.500000 0.726039 Cl\n0.277845 0.277845 0.500000 Cl\n0.763926 0.763926 0.000000 Cl\n0.277845 0.722155 0.500000 Cl\n0.763926 0.236074 0.000000 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"In",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cs-In-Sb",
"density": 3.1513008907134274,
"density_atomic": 0.028618142458602787,
"volume": 628.9716401418322,
"volume_molar": 21.043087505456555,
"formula_full": "Cs4 In1 Sb1 Cl12",
"formula_reduced": "Cs4InSbCl12",
"formula_anonymous": "ABC4D12",
"energy": -65.7284974,
"energy_per_atom": -3.6515831888888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.3604974,
"band_gap": 1.0907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.503000Z",
"spacegroup": 123
}
]
}