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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4568",
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"results": [
{
"id": "jvasp-49409",
"created_at": "2022-09-04T14:37:07.304534Z",
"updated_at": "2022-09-04T14:37:07.304554Z",
"structure_string": "Ba8 Hg4 S12\n1.0\n4.386710 -0.000000 0.000000\n-0.000000 8.996967 0.000000\n0.000000 0.000000 17.405694\nBa Hg S\n8 4 12\ndirect\n0.250000 0.258561 0.960969 Ba\n0.250000 0.424811 0.215236 Ba\n0.750000 0.075189 0.715235 Ba\n0.250000 0.924811 0.284764 Ba\n0.250000 0.758562 0.539031 Ba\n0.750000 0.241439 0.460969 Ba\n0.750000 0.741439 0.039031 Ba\n0.750000 0.575190 0.784764 Ba\n0.750000 0.124678 0.133404 Hg\n0.250000 0.875322 0.866595 Hg\n0.750000 0.624678 0.366596 Hg\n0.250000 0.375322 0.633404 Hg\n0.250000 0.114115 0.571838 S\n0.250000 0.810093 0.721250 S\n0.750000 0.189907 0.278750 S\n0.250000 0.310093 0.778750 S\n0.750000 0.689907 0.221250 S\n0.250000 0.983246 0.095597 S\n0.750000 0.016754 0.904402 S\n0.250000 0.483246 0.404403 S\n0.750000 0.516754 0.595597 S\n0.250000 0.614115 0.928162 S\n0.750000 0.885885 0.428162 S\n0.750000 0.385885 0.071838 S\n",
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{
"id": "jvasp-36997",
"created_at": "2022-09-04T14:38:08.933922Z",
"updated_at": "2022-09-04T14:38:08.933938Z",
"structure_string": "Rb4 Sn4 Br12\n1.0\n4.510942 -0.000000 0.000000\n0.000000 9.368838 0.000000\n0.000000 0.000000 16.271703\nRb Sn Br\n4 4 12\ndirect\n0.750000 0.091053 0.329706 Rb\n0.250000 0.908947 0.670294 Rb\n0.750000 0.591053 0.170294 Rb\n0.250000 0.408947 0.829706 Rb\n0.250000 0.160905 0.062984 Sn\n0.750000 0.839095 0.937015 Sn\n0.250000 0.660905 0.437016 Sn\n0.750000 0.339095 0.562984 Sn\n0.750000 0.692793 0.788439 Br\n0.250000 0.307207 0.211561 Br\n0.750000 0.470648 0.376340 Br\n0.250000 0.529352 0.623660 Br\n0.750000 0.970648 0.123660 Br\n0.250000 0.660243 0.004392 Br\n0.250000 0.160243 0.495608 Br\n0.750000 0.839758 0.504392 Br\n0.250000 0.807207 0.288439 Br\n0.750000 0.339757 0.995608 Br\n0.250000 0.029352 0.876340 Br\n0.750000 0.192793 0.711561 Br\n",
"nsites": 20,
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"density": 4.287442149405144,
"density_atomic": 0.02908332218153855,
"volume": 687.6793467802505,
"volume_molar": 20.70650912027761,
"formula_full": "Rb4 Sn4 Br12",
"formula_reduced": "RbSnBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-55267",
"created_at": "2022-09-04T14:38:01.660096Z",
"updated_at": "2022-09-04T14:38:01.660117Z",
"structure_string": "Rb4 Ag4 Se16\n1.0\n5.822789 0.000000 0.000000\n0.000000 8.860514 0.000000\n0.000000 0.000000 13.337472\nRb Ag Se\n4 4 16\ndirect\n0.164824 0.449798 0.161449 Rb\n0.664824 0.050201 0.838551 Rb\n0.835176 0.949798 0.338551 Rb\n0.335176 0.550201 0.661449 Rb\n0.964713 0.867795 0.066565 Ag\n0.464713 0.632205 0.933435 Ag\n0.035287 0.367795 0.433435 Ag\n0.535287 0.132205 0.566565 Ag\n0.909841 0.415678 0.923924 Se\n0.409841 0.084322 0.076076 Se\n0.691991 0.856815 0.603080 Se\n0.191991 0.643184 0.396920 Se\n0.308009 0.356815 0.896919 Se\n0.808009 0.143184 0.103080 Se\n0.365266 0.863581 0.184516 Se\n0.632650 0.681774 0.114651 Se\n0.634734 0.363582 0.315483 Se\n0.134734 0.136418 0.684516 Se\n0.590160 0.584322 0.423924 Se\n0.132650 0.818226 0.885349 Se\n0.367350 0.181774 0.385349 Se\n0.867350 0.318226 0.614651 Se\n0.865266 0.636418 0.815483 Se\n0.090159 0.915678 0.576076 Se\n",
"nsites": 24,
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"elements": [
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"density": 4.914886850938249,
"density_atomic": 0.03487769311128383,
"volume": 688.1189052103731,
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"formula_full": "Rb4 Ag4 Se16",
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"spacegroup": 19
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{
"id": "jvasp-22892",
"created_at": "2022-09-04T14:37:57.499568Z",
"updated_at": "2022-09-04T14:37:57.499590Z",
"structure_string": "K8 Na12 Tl4 O16\n1.0\n7.750484 0.000000 0.000000\n0.000000 9.265324 -0.000000\n0.000000 -0.000000 9.583554\nK Na Tl O\n8 12 4 16\ndirect\n0.246509 0.500000 0.000000 K\n0.253490 0.000000 0.500000 K\n0.753490 0.500000 0.000000 K\n0.746509 0.000000 0.500000 K\n0.500000 0.261924 0.749751 K\n0.500000 0.738076 0.250249 K\n0.000000 0.761923 0.750249 K\n0.000000 0.238076 0.249751 K\n0.748940 0.516163 0.652130 Na\n0.748940 0.483836 0.347869 Na\n0.751059 0.983836 0.152130 Na\n0.500000 0.258751 0.414555 Na\n0.500000 0.741248 0.585444 Na\n0.751059 0.016164 0.847869 Na\n0.000000 0.241249 0.914555 Na\n0.248940 0.983836 0.152130 Na\n0.248940 0.016164 0.847869 Na\n0.251060 0.483836 0.347869 Na\n0.251060 0.516163 0.652130 Na\n0.000000 0.758751 0.085444 Na\n0.500000 0.772986 0.880930 Tl\n0.500000 0.227014 0.119070 Tl\n0.000000 0.727014 0.380930 Tl\n0.000000 0.272986 0.619070 Tl\n0.747113 0.198400 0.014865 O\n0.500000 0.441872 0.221618 O\n0.752886 0.301600 0.514864 O\n0.000000 0.058128 0.721618 O\n0.752886 0.698400 0.485135 O\n0.747113 0.801599 0.985135 O\n0.247114 0.698400 0.485135 O\n0.000000 0.545302 0.221390 O\n0.252886 0.198400 0.014865 O\n0.252886 0.801599 0.985135 O\n0.000000 0.454698 0.778610 O\n0.500000 0.954698 0.721389 O\n0.500000 0.045302 0.278610 O\n0.500000 0.558128 0.778382 O\n0.247114 0.301600 0.514864 O\n0.000000 0.941872 0.278382 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "K-Na-O-Tl",
"density": 4.01063380531259,
"density_atomic": 0.058122456640439586,
"volume": 688.2021564823086,
"volume_molar": 10.361125644180023,
"formula_full": "K8 Na12 Tl4 O16",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 58
},
{
"id": "jvasp-12547",
"created_at": "2022-09-04T14:38:15.693132Z",
"updated_at": "2022-09-04T14:38:15.693145Z",
"structure_string": "K2 Ba8 Bi6 O2\n1.0\n8.165436 -0.000000 -3.869418\n-1.833630 7.956893 -3.869418\n0.012678 0.015932 10.577016\nK Ba Bi O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 -0.000000 K\n0.502228 0.688015 0.690242 Ba\n0.002227 0.502227 0.690242 Ba\n0.188015 0.002227 0.690243 Ba\n0.688015 0.188015 0.690243 Ba\n-0.002227 0.497772 0.309758 Ba\n0.311985 0.811985 0.309758 Ba\n0.497773 0.311985 0.309758 Ba\n0.811985 -0.002227 0.309758 Ba\n0.750000 0.750000 0.500000 Bi\n0.250000 0.250000 0.500000 Bi\n0.378114 0.878114 -0.000000 Bi\n0.878114 0.621886 -0.000000 Bi\n0.621886 0.121886 -0.000000 Bi\n0.121886 0.378114 -0.000000 Bi\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.9420688535815085,
"density_atomic": 0.02615475586028703,
"volume": 688.2113561354597,
"volume_molar": 23.0250314404346,
"formula_full": "K2 Ba8 Bi6 O2",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 140
},
{
"id": "jvasp-55602",
"created_at": "2022-09-04T14:36:40.311686Z",
"updated_at": "2022-09-04T14:36:40.311727Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n8.829709 0.031132 0.123925\n0.122635 8.828912 0.123925\n0.031456 0.031132 8.830523\nRb Cd Cl\n8 2 12\ndirect\n0.874909 0.250000 0.625091 Rb\n0.625091 0.874909 0.250001 Rb\n0.250000 0.625091 0.874909 Rb\n0.125091 0.750000 0.374909 Rb\n0.374909 0.125091 0.750000 Rb\n0.750000 0.374909 0.125092 Rb\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.289671 0.939231 0.070570 Cl\n0.439231 0.789672 0.570570 Cl\n0.429431 0.560768 0.210329 Cl\n0.210328 0.429431 0.560769 Cl\n0.560769 0.210328 0.429431 Cl\n0.060769 0.929431 0.710328 Cl\n0.710329 0.060768 0.929431 Cl\n0.929431 0.710328 0.060770 Cl\n0.570569 0.439231 0.789672 Cl\n0.789672 0.570569 0.439232 Cl\n0.070569 0.289672 0.939231 Cl\n0.939231 0.070569 0.289672 Cl\n",
"nsites": 22,
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"elements": [
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"volume": 688.2970406833542,
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},
{
"id": "jvasp-119179",
"created_at": "2022-09-04T14:38:50.170111Z",
"updated_at": "2022-09-04T14:38:50.170136Z",
"structure_string": "K3 Ag9 Sb4 S12\n1.0\n8.980499 0.040403 -3.534032\n-4.153214 7.962525 -3.534032\n-0.024370 -0.040403 9.650810\nK Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 K\n0.669426 0.669425 0.000000 K\n0.330574 0.330574 0.000000 K\n0.359823 0.504898 0.521704 Ag\n0.983195 0.838119 0.478296 Ag\n0.516605 0.004033 0.173765 Ag\n0.830268 0.342840 0.826235 Ag\n0.657160 0.483394 0.487428 Ag\n0.995967 0.169732 0.512572 Ag\n0.495102 0.016805 0.854925 Ag\n0.161881 0.640176 0.145075 Ag\n0.250000 0.750000 0.500000 Ag\n0.108411 0.601123 0.734565 Sb\n0.866559 0.373845 0.265435 Sb\n0.398877 0.133442 0.507288 Sb\n0.626155 0.891589 0.492712 Sb\n0.581504 0.808178 0.695717 S\n0.112462 0.885786 0.304283 S\n0.799917 0.082746 0.203696 S\n0.879050 0.596220 0.796304 S\n0.403779 0.200083 0.282829 S\n0.917254 0.120950 0.717171 S\n0.191822 0.887538 0.773326 S\n0.114213 0.418496 0.226675 S\n0.340996 0.682476 0.017170 S\n0.665308 0.323826 0.982830 S\n0.676174 0.659004 0.341481 S\n0.317524 0.334692 0.658519 S\n",
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"formula_full": "K3 Ag9 Sb4 S12",
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{
"id": "jvasp-122110",
"created_at": "2022-09-04T14:38:55.303243Z",
"updated_at": "2022-09-04T14:38:55.303270Z",
"structure_string": "Nd16 Cd4 Ir4\n1.0\n8.586709 -0.000000 4.957538\n2.862236 8.095626 4.957538\n-0.000000 -0.000000 9.915077\nNd Cd Ir\n16 4 4\ndirect\n0.349035 0.349035 0.349035 Nd\n0.938318 0.938318 0.561682 Nd\n0.561682 0.561682 0.938318 Nd\n0.938318 0.561682 0.938318 Nd\n0.561683 0.938318 0.561682 Nd\n0.938318 0.561682 0.561682 Nd\n0.809329 0.809329 0.190671 Nd\n0.190671 0.190671 0.809329 Nd\n0.561683 0.938318 0.938318 Nd\n0.190671 0.809329 0.190671 Nd\n0.190671 0.809329 0.809329 Nd\n0.809329 0.190671 0.190671 Nd\n0.952896 0.349035 0.349035 Nd\n0.349035 0.952896 0.349035 Nd\n0.349035 0.349035 0.952896 Nd\n0.809329 0.190671 0.809329 Nd\n0.580478 0.580478 0.580478 Cd\n0.580478 0.580478 0.258565 Cd\n0.580478 0.258565 0.580478 Cd\n0.258565 0.580478 0.580478 Cd\n0.141763 0.574710 0.141763 Ir\n0.141763 0.141763 0.141763 Ir\n0.141763 0.141763 0.574710 Ir\n0.574710 0.141763 0.141763 Ir\n",
"nsites": 24,
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"elements": [
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},
{
"id": "jvasp-98577",
"created_at": "2022-09-04T14:36:11.626287Z",
"updated_at": "2022-09-04T14:36:11.626308Z",
"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.107489 0.000000 0.000000\n-0.000000 12.647301 0.000000\n0.000000 0.000000 13.280070\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.889893 0.410918 Nd\n0.750000 0.384727 0.477716 Nd\n0.250000 0.615273 0.522284 Nd\n0.750000 0.844789 0.802111 Nd\n0.750000 0.389893 0.089082 Nd\n0.250000 0.155211 0.197889 Nd\n0.250000 0.344789 0.697889 Nd\n0.750000 0.115273 0.977716 Nd\n0.750000 0.110107 0.589082 Nd\n0.250000 0.610107 0.910918 Nd\n0.750000 0.655211 0.302111 Nd\n0.250000 0.884727 0.022284 Nd\n0.250000 0.353086 0.934948 Se\n0.750000 0.853086 0.565052 Se\n0.250000 0.146914 0.434948 Se\n0.750000 0.646914 0.065052 Se\n0.250000 0.441073 0.256890 Br\n0.750000 0.941073 0.243110 Br\n0.750000 0.558927 0.743110 Br\n0.250000 0.058927 0.756890 Br\n0.750000 0.933247 0.947079 N\n0.250000 0.433247 0.552921 N\n0.750000 0.227823 0.143041 N\n0.250000 0.772177 0.856959 N\n0.250000 0.066753 0.052921 N\n0.750000 0.272177 0.643041 N\n0.250000 0.727823 0.356959 N\n0.750000 0.566753 0.447079 N\n",
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"volume": 689.8817049153515,
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"formula_full": "Nd12 Se4 Br4 N8",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-85286",
"created_at": "2022-09-04T14:36:12.116462Z",
"updated_at": "2022-09-04T14:36:12.116493Z",
"structure_string": "K4 Tc2 I12\n1.0\n7.721518 0.000000 -0.067564\n0.000000 7.975751 0.000000\n-0.022441 0.000000 11.203604\nK Tc I\n4 2 12\ndirect\n0.026710 0.429798 0.749316 K\n0.473291 0.929798 0.750684 K\n0.526710 0.070202 0.249316 K\n0.973291 0.570202 0.250684 K\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n0.927492 -0.000809 0.759025 I\n0.192747 0.712176 0.970607 I\n0.692747 0.787824 0.470607 I\n0.290677 0.194460 0.963388 I\n0.307254 0.212176 0.529393 I\n0.427492 0.500809 0.259025 I\n0.807254 0.287824 0.029393 I\n0.072508 0.000809 0.240975 I\n0.572508 0.499191 0.740975 I\n0.709324 0.805540 0.036612 I\n0.790677 0.305540 0.463389 I\n0.209324 0.694459 0.536611 I\n",
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"density": 4.513184899559604,
"density_atomic": 0.0260884388696287,
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"formula_full": "K4 Tc2 I12",
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{
"id": "jvasp-25790",
"created_at": "2022-09-04T14:37:38.769058Z",
"updated_at": "2022-09-04T14:37:38.769085Z",
"structure_string": "Ga8 Bi4 S16\n1.0\n7.526733 -0.000000 -0.000000\n0.000000 7.526733 -0.000000\n0.000000 0.000000 12.179311\nGa Bi S\n8 4 16\ndirect\n0.000000 0.500000 0.250000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.750000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.000000 0.869206 Bi\n0.500000 0.500000 0.630794 Bi\n0.500000 0.500000 0.369206 Bi\n0.000000 0.000000 0.130794 Bi\n0.168383 0.658815 0.875223 S\n0.331617 0.841184 0.624777 S\n0.341185 0.831617 0.124777 S\n0.158815 0.331617 0.624777 S\n0.168383 0.341185 0.124777 S\n0.158815 0.668383 0.375223 S\n0.831617 0.658815 0.124777 S\n0.331617 0.158815 0.375223 S\n0.658815 0.831617 0.875223 S\n0.841184 0.668383 0.624777 S\n0.831617 0.341185 0.875223 S\n0.668383 0.841184 0.375223 S\n0.341185 0.168383 0.875223 S\n0.668383 0.158815 0.624777 S\n0.841184 0.331617 0.375223 S\n0.658815 0.168383 0.124777 S\n",
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"Bi",
"S"
],
"chemical_system": "Bi-Ga-S",
"density": 4.5888737483479245,
"density_atomic": 0.04058095753597967,
"volume": 689.9787905491089,
"volume_molar": 14.839819278933186,
"formula_full": "Ga8 Bi4 S16",
"formula_reduced": "Ga2BiS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.146244135714286,
"spacegroup": 126
},
{
"id": "jvasp-5629",
"created_at": "2022-09-04T14:37:07.416679Z",
"updated_at": "2022-09-04T14:37:07.416705Z",
"structure_string": "Ta6 Se2 I14\n1.0\n3.807006 -6.593927 -0.000000\n3.807006 6.593927 0.000000\n-0.000000 -0.000000 13.744326\nTa Se I\n6 2 14\ndirect\n0.129531 0.870470 0.750260 Ta\n0.259062 0.129531 0.250260 Ta\n0.870470 0.740939 0.250260 Ta\n0.129531 0.259062 0.750260 Ta\n0.740939 0.870470 0.750260 Ta\n0.870470 0.129531 0.250260 Ta\n0.000000 0.000000 0.888516 Se\n0.000000 0.000000 0.388515 Se\n0.830926 0.661852 0.614310 I\n0.169075 0.338149 0.114310 I\n0.661852 0.830926 0.114310 I\n0.830926 0.169075 0.614310 I\n0.666668 0.333334 0.144112 I\n0.333334 0.666668 0.644112 I\n0.994688 0.497345 0.863389 I\n0.005313 0.502657 0.363389 I\n0.497344 0.502657 0.363389 I\n0.338149 0.169075 0.614310 I\n0.502657 0.005313 0.863389 I\n0.497345 0.994688 0.363389 I\n0.502657 0.497344 0.863389 I\n0.169075 0.830926 0.114310 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Se",
"I"
],
"chemical_system": "I-Se-Ta",
"density": 7.267979720154215,
"density_atomic": 0.03188170518232541,
"volume": 690.0509202436377,
"volume_molar": 18.889017151248726,
"formula_full": "Ta6 Se2 I14",
"formula_reduced": "Ta3SeI7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.0747413537878785,
"spacegroup": 186
}
]
}