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"results": [
{
"id": "jvasp-113663",
"created_at": "2022-09-04T14:38:43.261567Z",
"updated_at": "2022-09-04T14:38:43.261590Z",
"structure_string": "Li1 Br2\n1.0\n5.174686 -0.000000 -0.000000\n-2.587343 4.481410 -0.000000\n-0.000000 0.000000 4.181087\nLi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.333334 0.666667 0.000000 Br\n0.666667 0.333333 0.000000 Br\n",
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"elements": [
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"volume": 96.95894588472817,
"volume_molar": 19.463347335301858,
"formula_full": "Li1 Br2",
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{
"id": "jvasp-110908",
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"updated_at": "2022-09-04T14:38:43.261148Z",
"structure_string": "K2 Ce1 Cu2 S4\n1.0\n7.074150 0.012441 2.457444\n5.956528 3.816218 2.457444\n0.010244 0.003010 7.495934\nK Ce Cu S\n2 1 2 4\ndirect\n0.864231 0.864232 0.560358 K\n0.135768 0.135769 0.439641 K\n0.000000 0.000000 0.000000 Ce\n0.680193 0.680193 0.012900 Cu\n0.319807 0.319807 0.987099 Cu\n0.798104 0.798105 0.177361 S\n0.201895 0.201896 0.822637 S\n0.521619 0.521620 0.239533 S\n0.478380 0.478381 0.760466 S\n",
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],
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"density_atomic": 0.04461973707960705,
"volume": 201.70446060546934,
"volume_molar": 13.496585040955681,
"formula_full": "K2 Ce1 Cu2 S4",
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{
"id": "jvasp-116593",
"created_at": "2022-09-04T14:38:43.257539Z",
"updated_at": "2022-09-04T14:38:43.257558Z",
"structure_string": "Sb4 Se4 Br4\n1.0\n4.053773 -0.000000 0.000000\n0.000000 8.433189 0.000000\n0.000000 -0.000000 10.358953\nSb Se Br\n4 4 4\ndirect\n0.250000 0.619874 0.635635 Sb\n0.750000 0.380126 0.364365 Sb\n0.750000 0.880126 0.135635 Sb\n0.250000 0.119874 0.864365 Sb\n0.250000 0.822113 0.953561 Se\n0.750000 0.177888 0.046438 Se\n0.750000 0.677888 0.453561 Se\n0.250000 0.322113 0.546438 Se\n0.250000 0.520575 0.182635 Br\n0.750000 0.479425 0.817364 Br\n0.750000 0.979425 0.682635 Br\n0.250000 0.020575 0.317364 Br\n",
"nsites": 12,
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"elements": [
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Sb-Se",
"density": 5.263404865042253,
"density_atomic": 0.03388551761621284,
"volume": 354.1335899280608,
"volume_molar": 17.772019386590838,
"formula_full": "Sb4 Se4 Br4",
"formula_reduced": "SbSeBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.7032345238888891,
"spacegroup": 62
},
{
"id": "jvasp-116473",
"created_at": "2022-09-04T14:38:43.256823Z",
"updated_at": "2022-09-04T14:38:43.256852Z",
"structure_string": "Sm4 Ga4 Ni4\n1.0\n4.335996 -0.000000 0.000000\n0.000000 6.968804 0.000000\n0.000000 -0.000000 7.378017\nSm Ga Ni\n4 4 4\ndirect\n0.250000 0.023726 0.805967 Sm\n0.250000 0.523725 0.694033 Sm\n0.750001 0.976274 0.194033 Sm\n0.750001 0.476274 0.305967 Sm\n0.250000 0.172488 0.421008 Ga\n0.250000 0.672488 0.078992 Ga\n0.750001 0.827512 0.578992 Ga\n0.750001 0.327512 0.921008 Ga\n0.250000 0.792896 0.405320 Ni\n0.250000 0.292896 0.094680 Ni\n0.750001 0.207103 0.594680 Ni\n0.750001 0.707103 0.905321 Ni\n",
"nsites": 12,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ni-Sm",
"density": 8.305739767402205,
"density_atomic": 0.053826293056920535,
"volume": 222.93937253509492,
"volume_molar": 11.18810235293683,
"formula_full": "Sm4 Ga4 Ni4",
"formula_reduced": "SmGaNi",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-114794",
"created_at": "2022-09-04T14:38:43.243316Z",
"updated_at": "2022-09-04T14:38:43.243338Z",
"structure_string": "Na1 Y1 Cl1\n1.0\n5.303414 -0.000000 0.000000\n-2.651707 4.592891 -0.000000\n0.000000 0.000000 3.357494\nNa Y Cl\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Na\n0.666667 0.333334 0.000000 Y\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.03668295727806965,
"volume": 81.78184701028736,
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"formula_full": "Na1 Y1 Cl1",
"formula_reduced": "NaYCl",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-112688",
"created_at": "2022-09-04T14:38:43.233653Z",
"updated_at": "2022-09-04T14:38:43.233680Z",
"structure_string": "Cu2 Ni1 Sn3 S8\n1.0\n6.367305 -0.002667 3.582713\n2.093789 6.013204 3.582713\n-0.003755 -0.002667 7.306051\nCu Ni Sn S\n2 1 3 8\ndirect\n0.385626 0.385625 0.385626 Cu\n0.614375 0.614373 0.614374 Cu\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 -0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.764453 0.232878 0.764453 S\n0.747750 0.747749 0.747749 S\n0.767121 0.235547 0.235547 S\n0.235548 0.235547 0.767120 S\n0.235548 0.767120 0.235547 S\n0.252250 0.252250 0.252250 S\n0.232880 0.764452 0.764452 S\n0.764453 0.764452 0.232879 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
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"density": 4.736878864478621,
"density_atomic": 0.050018588620624985,
"volume": 279.8959424102413,
"volume_molar": 12.039805452480904,
"formula_full": "Cu2 Ni1 Sn3 S8",
"formula_reduced": "Cu2NiSn3S8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-116800",
"created_at": "2022-09-04T14:38:43.232886Z",
"updated_at": "2022-09-04T14:38:43.232908Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n5.347297 0.000051 1.770960\n-0.000019 5.632832 -0.000130\n-0.155569 0.000122 9.426596\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.406263 0.000004 0.187494 Sr\n0.906263 0.500003 0.187495 Sr\n0.093734 0.499997 0.812516 Sr\n0.593734 -0.000003 0.812516 Sr\n0.499995 0.499999 0.000015 Mn\n0.999995 -0.000001 0.000013 Mn\n0.500019 0.749997 0.499990 Cu\n0.000020 0.249998 0.499990 Cu\n0.499979 0.250002 0.500000 Cu\n0.999981 0.750000 0.500000 Cu\n0.170881 0.999989 0.658260 S\n0.670882 0.499989 0.658259 S\n0.329129 0.500008 0.341719 S\n0.829129 0.000008 0.341720 S\n0.749999 0.750001 0.000004 O\n0.249999 0.750001 0.000004 O\n0.749999 0.250002 0.000004 O\n0.249999 0.250002 0.000004 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.274438832904756,
"density_atomic": 0.06305060566147976,
"volume": 285.4849657851415,
"volume_molar": 9.551281382343923,
"formula_full": "Sr4 Mn2 Cu4 S4 O4",
"formula_reduced": "Sr2MnCu2(SO)2",
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},
{
"id": "jvasp-112034",
"created_at": "2022-09-04T14:38:43.232380Z",
"updated_at": "2022-09-04T14:38:43.232406Z",
"structure_string": "H8 C14 S1 O1\n1.0\n3.761546 -0.055888 -0.529525\n-1.806935 5.941990 -0.131717\n-0.066909 -0.202548 10.760589\nH C S O\n8 14 1 1\ndirect\n0.629211 0.138753 0.168905 H\n0.073059 0.166226 0.590835 H\n0.648202 0.788541 0.401158 H\n0.312997 0.946885 0.781688 H\n0.524371 0.757694 0.169162 H\n0.385440 0.887050 0.559953 H\n0.751528 0.168368 0.401434 H\n0.001869 0.225884 0.810824 H\n0.082503 0.371099 0.756216 C\n0.929470 0.294730 0.351177 C\n0.121517 0.338092 0.631389 C\n0.857358 0.278032 0.220641 C\n0.048935 0.631205 0.936263 C\n0.132073 0.590750 0.810643 C\n0.199833 0.485434 0.419354 C\n0.419146 0.647793 0.350857 C\n0.055845 0.450494 0.153240 C\n0.257286 0.775996 0.738623 C\n0.301754 0.741498 0.614817 C\n0.350223 0.630770 0.219992 C\n0.920295 0.437214 0.015915 C\n0.218872 0.520936 0.556447 C\n0.985400 0.868200 0.987151 S\n0.654922 0.274229 0.963359 O\n",
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{
"id": "jvasp-112067",
"created_at": "2022-09-04T14:38:43.231954Z",
"updated_at": "2022-09-04T14:38:43.231969Z",
"structure_string": "H4 C10 S3 O1\n1.0\n3.699276 0.311070 0.000472\n1.149677 6.081614 0.003662\n-0.002259 -0.002155 10.002498\nH C S O\n4 10 3 1\ndirect\n0.121813 0.139887 0.181832 H\n-0.048757 0.164882 0.684379 H\n-0.050951 0.165179 0.435068 H\n0.124167 0.139547 0.937624 H\n0.829040 0.626130 0.559726 C\n0.180602 0.586815 0.059752 C\n0.938078 0.521591 0.689151 C\n0.106514 0.497879 0.189688 C\n0.106706 0.497864 0.929818 C\n0.938000 0.521572 0.430339 C\n-0.008628 0.305927 0.741482 C\n0.076153 0.293472 0.240202 C\n0.077480 0.293286 0.879282 C\n-0.009852 0.306071 0.377997 C\n0.011199 0.705317 0.309488 S\n0.010288 0.705469 0.810026 S\n0.599265 0.898884 0.559644 S\n0.270700 0.768578 0.059732 O\n",
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"formula_full": "H4 C10 S3 O1",
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"formula_anonymous": "AB3C4D10",
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"spacegroup": 6
},
{
"id": "jvasp-112670",
"created_at": "2022-09-04T14:38:43.230656Z",
"updated_at": "2022-09-04T14:38:43.230686Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n5.508252 0.000041 -0.000080\n0.000103 5.609227 0.000004\n0.000120 0.000004 7.815631\nLa Mn Bi O\n2 4 2 12\ndirect\n0.492629 0.459394 0.749999 La\n0.007449 0.959560 0.749999 La\n0.002402 0.499631 0.001264 Mn\n0.497592 -0.000411 0.498730 Mn\n0.002401 0.499631 0.498736 Mn\n0.497592 -0.000411 0.001269 Mn\n0.509205 0.550486 0.250000 Bi\n0.990723 0.050497 0.250000 Bi\n0.085417 0.475426 0.250001 O\n0.414551 0.975391 0.249999 O\n0.211331 0.210047 0.540086 O\n0.288686 0.710030 0.959899 O\n0.790726 0.791114 0.041238 O\n0.211332 0.210044 0.959914 O\n0.790727 0.791112 0.458761 O\n0.709270 0.291095 0.041226 O\n0.571033 0.013113 0.750001 O\n0.288683 0.710029 0.540100 O\n0.709273 0.291097 0.458773 O\n0.928971 0.513126 0.749998 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.615852519521754,
"density_atomic": 0.082822651915919,
"volume": 241.47983114938006,
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"formula_full": "La2 Mn4 Bi2 O12",
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{
"id": "jvasp-115214",
"created_at": "2022-09-04T14:38:43.225094Z",
"updated_at": "2022-09-04T14:38:43.225120Z",
"structure_string": "Li1 Ti1 P1\n1.0\n2.638390 -0.000000 -0.000000\n0.000000 2.638390 -0.000000\n0.000000 0.000000 7.471763\nLi Ti P\n1 1 1\ndirect\n0.000000 0.000000 0.350332 Li\n0.000000 0.000000 -0.012228 Ti\n0.000000 0.000000 0.669148 P\n",
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{
"id": "jvasp-116541",
"created_at": "2022-09-04T14:38:43.223994Z",
"updated_at": "2022-09-04T14:38:43.224021Z",
"structure_string": "Ho1 H9 C5 N2 O8\n1.0\n6.399039 0.092026 1.782611\n2.449456 5.912389 1.782611\n0.125725 0.085315 6.516054\nHo H C N O\n1 9 5 2 8\ndirect\n0.095247 0.904753 -0.000000 Ho\n0.890629 0.553032 0.399258 H\n0.446968 0.109371 0.600741 H\n0.596414 0.655019 0.526198 H\n0.344981 0.403586 0.473801 H\n0.644847 0.378448 0.822436 H\n0.621552 0.355153 0.177563 H\n0.656207 0.712279 0.109362 H\n0.287721 0.343792 0.890637 H\n0.008282 0.991719 0.500000 H\n0.164177 0.835824 0.500000 C\n0.159867 0.364592 0.043877 C\n0.635408 0.840133 0.956122 C\n0.620241 0.200143 0.297676 C\n0.799857 0.379759 0.702323 C\n0.761540 0.543251 0.529216 N\n0.456749 0.238460 0.470783 N\n0.994496 0.234431 0.733752 O\n0.765569 0.005504 0.266248 O\n0.244476 0.745062 0.331014 O\n0.254939 0.755524 0.668985 O\n0.459925 0.891043 0.877814 O\n0.108957 0.540075 0.122185 O\n0.075463 0.216916 0.130160 O\n0.783084 0.924537 0.869839 O\n",
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"formula_full": "Ho1 H9 C5 N2 O8",
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]
}