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{
"id": "jvasp-32106",
"created_at": "2022-09-04T14:38:08.475243Z",
"updated_at": "2022-09-04T14:38:08.475268Z",
"structure_string": "Sb2 Te4 F12\n1.0\n5.440668 -0.027448 -0.022558\n-1.901556 7.282081 3.895261\n0.192086 -9.003222 3.859273\nSb Te F\n2 4 12\ndirect\n0.387183 0.833659 0.176463 Sb\n0.612817 0.166340 0.823536 Sb\n0.057150 0.323482 0.263503 Te\n0.162563 0.357563 0.552879 Te\n0.837437 0.642436 0.447120 Te\n0.942850 0.676518 0.736496 Te\n0.582490 0.073109 0.399390 F\n0.552547 0.357033 0.792826 F\n0.685792 0.826623 0.067332 F\n0.681226 0.974518 0.855810 F\n0.318774 0.025481 0.144189 F\n0.417510 0.926890 0.600609 F\n0.447453 0.642966 0.207173 F\n0.818794 0.389770 0.049340 F\n0.181206 0.610229 0.950660 F\n0.087798 0.854240 0.288227 F\n0.314208 0.173376 0.932667 F\n0.912202 0.145759 0.711772 F\n",
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{
"id": "jvasp-10979",
"created_at": "2022-09-04T14:37:19.783478Z",
"updated_at": "2022-09-04T14:37:19.783499Z",
"structure_string": "Ag6 P2 S8\n1.0\n6.452646 0.000000 0.000000\n0.000000 6.974871 0.000000\n0.000000 0.000000 7.624750\nAg P S\n6 2 8\ndirect\n0.936179 0.789119 0.288045 Ag\n0.436179 0.210881 0.211955 Ag\n0.436179 0.210881 0.788045 Ag\n0.936179 0.789119 0.711955 Ag\n0.349468 0.658243 0.500000 Ag\n0.849468 0.341757 0.000000 Ag\n0.410343 0.699394 0.000000 P\n0.910343 0.300606 0.500000 P\n0.313954 0.853352 0.779707 S\n0.813955 0.146648 0.720293 S\n0.762529 0.565453 0.500000 S\n0.262529 0.434547 0.000000 S\n0.813955 0.146648 0.279707 S\n0.313954 0.853352 0.220293 S\n0.730298 0.690575 0.000000 S\n0.230298 0.309425 0.500000 S\n",
"nsites": 16,
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"density": 4.672843464512751,
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"volume": 343.16234602896355,
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"formula_full": "Ag6 P2 S8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 31
},
{
"id": "jvasp-105599",
"created_at": "2022-09-04T14:36:31.638172Z",
"updated_at": "2022-09-04T14:36:31.638192Z",
"structure_string": "K2 Y1 Ag1 Br6\n1.0\n6.805918 -0.000000 3.929399\n2.268640 6.416681 3.929399\n-0.000000 -0.000000 7.858797\nK Y 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 Y\n0.000000 0.000000 0.000000 Ag\n0.748462 0.251538 0.251538 Br\n0.251538 0.251538 0.748462 Br\n0.251538 0.748462 0.748462 Br\n0.251538 0.748462 0.251538 Br\n0.748462 0.251538 0.748462 Br\n0.748462 0.748462 0.251538 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.650013452479779,
"density_atomic": 0.029137129742798317,
"volume": 343.20470438484597,
"volume_molar": 20.668270392997318,
"formula_full": "K2 Y1 Ag1 Br6",
"formula_reduced": "K2YAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-97594",
"created_at": "2022-09-04T14:36:06.981690Z",
"updated_at": "2022-09-04T14:36:06.981714Z",
"structure_string": "Pr2 Co18 Si8\n1.0\n6.756101 -0.000000 -3.786674\n-2.122363 6.414084 -3.786674\n0.000141 0.000196 7.920633\nPr Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.500000 Pr\n0.750000 0.750000 0.500001 Pr\n0.809205 0.050450 0.359655 Co\n0.199893 0.070819 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.309205 0.809205 0.359655 Co\n0.550449 0.309205 0.359655 Co\n0.800107 0.929180 0.000001 Co\n0.429181 0.300107 0.000000 Co\n0.570819 0.699892 0.000000 Co\n0.300107 0.570819 0.000000 Co\n0.699893 0.429180 0.000000 Co\n0.070820 0.800107 0.000000 Co\n0.929181 0.199893 0.000000 Co\n0.050449 0.550449 0.359655 Co\n0.690795 0.190795 0.640346 Co\n0.949551 0.449551 0.640346 Co\n0.449551 0.690795 0.640346 Co\n0.190795 0.949551 0.640346 Co\n0.047507 0.209431 0.756938 Si\n0.209431 0.709431 0.756938 Si\n0.452493 0.952493 0.243063 Si\n0.290569 0.452493 0.243063 Si\n0.952493 0.790569 0.243063 Si\n0.709431 0.547507 0.756938 Si\n0.547507 0.047507 0.756938 Si\n0.790569 0.290569 0.243063 Si\n",
"nsites": 28,
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"elements": [
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"Co",
"Si"
],
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"density": 7.582230955619014,
"density_atomic": 0.08157455121405524,
"volume": 343.2443033186509,
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"formula_full": "Pr2 Co18 Si8",
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"formula_anonymous": "AB4C9",
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"spacegroup": 140
},
{
"id": "jvasp-13048",
"created_at": "2022-09-04T14:38:14.531800Z",
"updated_at": "2022-09-04T14:38:14.531813Z",
"structure_string": "Tl4 Te6\n1.0\n6.608721 0.000000 0.000000\n-3.304361 6.421059 -1.928023\n0.000000 0.083078 8.064455\nTl Te\n4 6\ndirect\n0.545735 0.783365 0.552336 Tl\n0.762371 0.216635 0.947665 Tl\n0.454265 0.216635 0.447665 Tl\n0.237630 0.783365 0.052336 Tl\n0.324085 0.361641 0.078752 Te\n0.962445 0.638360 0.421249 Te\n0.675915 0.638360 0.921249 Te\n0.037555 0.361641 0.578752 Te\n0.860993 0.000000 0.250000 Te\n0.139007 0.000000 0.750000 Te\n",
"nsites": 10,
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"elements": [
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"Te"
],
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"density": 7.658190059075021,
"density_atomic": 0.029131281258279552,
"volume": 343.27360720386605,
"volume_molar": 20.672419817746317,
"formula_full": "Tl4 Te6",
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"formula_anonymous": "A2B3",
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"spacegroup": 15
},
{
"id": "jvasp-85374",
"created_at": "2022-09-04T14:36:21.841817Z",
"updated_at": "2022-09-04T14:36:21.841836Z",
"structure_string": "Te4 Pd6 Pb4\n1.0\n6.038574 -0.000000 0.000000\n-0.000000 6.530267 0.000000\n0.000000 0.000000 8.705158\nTe Pd Pb\n4 6 4\ndirect\n0.250000 0.672431 0.540631 Te\n0.750000 0.327570 0.040631 Te\n0.250000 0.672431 0.959369 Te\n0.750000 0.327570 0.459369 Te\n0.000000 0.000000 0.500000 Pd\n0.750000 0.203547 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.796453 0.250000 Pd\n0.250000 0.250651 0.250000 Pb\n0.750000 0.749350 0.750000 Pb\n0.250000 0.201130 0.750000 Pb\n0.750000 0.798870 0.250000 Pb\n",
"nsites": 14,
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],
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"density": 9.566914962609005,
"density_atomic": 0.04078364580889514,
"volume": 343.2748525132229,
"volume_molar": 14.76606772287763,
"formula_full": "Te4 Pd6 Pb4",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.142219181904762,
"spacegroup": 59
},
{
"id": "jvasp-10122",
"created_at": "2022-09-04T14:37:54.958779Z",
"updated_at": "2022-09-04T14:37:54.958808Z",
"structure_string": "Na8 P8\n1.0\n5.645392 0.000000 0.000000\n0.000000 6.032217 0.000000\n0.000000 0.000000 10.082607\nNa P\n8 8\ndirect\n0.343751 0.825765 0.717532 Na\n0.843751 0.674236 0.282469 Na\n0.656248 0.325765 0.782469 Na\n0.156249 0.174236 0.217532 Na\n0.615839 0.113738 0.419015 Na\n0.115839 0.386262 0.580986 Na\n0.384160 0.613738 0.080986 Na\n0.884160 0.886263 0.919015 Na\n0.116327 0.945656 0.465228 P\n0.616327 0.554344 0.534772 P\n0.883672 0.445656 0.034772 P\n0.383673 0.054344 0.965228 P\n0.847358 0.823598 0.618452 P\n0.347358 0.676403 0.381548 P\n0.152641 0.323597 0.881548 P\n0.652641 0.176403 0.118452 P\n",
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"formula_full": "Na8 P8",
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"spacegroup": 19
},
{
"id": "jvasp-57644",
"created_at": "2022-09-04T14:38:28.751662Z",
"updated_at": "2022-09-04T14:38:28.751683Z",
"structure_string": "Sm6 Se8\n1.0\n7.203697 0.000000 -2.546891\n-3.601849 6.238584 -2.546891\n-0.000000 0.000000 7.640674\nSm Se\n6 8\ndirect\n0.750000 0.874999 0.125000 Sm\n0.625000 0.375000 0.250000 Sm\n0.875000 0.125000 0.750000 Sm\n0.125000 0.749999 0.874999 Sm\n0.375000 0.250000 0.625000 Sm\n0.250000 0.625000 0.375000 Sm\n0.646852 0.646851 0.646851 Se\n0.353148 0.500000 -0.000000 Se\n0.500000 0.000000 0.353148 Se\n-0.000000 0.353148 0.500000 Se\n0.500000 0.000000 0.853148 Se\n-0.000000 0.853148 0.500000 Se\n0.146852 0.146852 0.146852 Se\n0.853148 0.500000 0.000000 Se\n",
"nsites": 14,
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],
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"density": 7.417473817729602,
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"volume": 343.3785281217683,
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"formula_full": "Sm6 Se8",
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"spacegroup": 220
},
{
"id": "jvasp-37291",
"created_at": "2022-09-04T14:38:10.744012Z",
"updated_at": "2022-09-04T14:38:10.744037Z",
"structure_string": "Sm4 As8 Au4\n1.0\n4.072135 0.000000 0.000000\n-0.000000 4.108217 0.000000\n0.000000 0.000000 20.528292\nSm As Au\n4 8 4\ndirect\n0.250000 0.227535 0.117627 Sm\n0.750001 0.727536 0.382373 Sm\n0.250000 0.272465 0.617627 Sm\n0.750001 0.772465 0.882373 Sm\n0.250000 0.706535 0.001655 As\n0.750001 0.731374 0.154845 As\n0.250000 0.231374 0.345154 As\n0.750001 0.206535 0.498345 As\n0.250000 0.793466 0.501655 As\n0.750001 0.768627 0.654845 As\n0.250000 0.268626 0.845154 As\n0.750001 0.293465 0.998345 As\n0.250000 0.699965 0.246853 Au\n0.750001 0.199965 0.253147 Au\n0.250000 0.800036 0.746852 Au\n0.750001 0.300035 0.753147 Au\n",
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],
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"density": 9.615800456347449,
"density_atomic": 0.04658988337499517,
"volume": 343.4221947116359,
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"formula_full": "Sm4 As8 Au4",
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"spacegroup": 62
},
{
"id": "jvasp-102878",
"created_at": "2022-09-04T14:36:36.691587Z",
"updated_at": "2022-09-04T14:36:36.691619Z",
"structure_string": "K2 Ag1 Sb1 Br6\n1.0\n6.807386 0.000000 3.930246\n2.269128 6.418065 3.930246\n-0.000000 -0.000000 7.860492\nK Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.748703 0.251298 0.251298 Br\n0.251298 0.251298 0.748702 Br\n0.251298 0.748703 0.748703 Br\n0.251298 0.748703 0.251297 Br\n0.748703 0.251298 0.748703 Br\n0.748703 0.748703 0.251298 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.029118284275508596,
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"volume_molar": 20.681646978305057,
"formula_full": "K2 Ag1 Sb1 Br6",
"formula_reduced": "K2AgSbBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-91214",
"created_at": "2022-09-04T14:36:10.360747Z",
"updated_at": "2022-09-04T14:36:10.360771Z",
"structure_string": "Nd6 Au8\n1.0\n7.547584 0.016075 -3.363913\n-5.186919 5.482896 -3.363915\n0.006900 0.016077 8.263286\nNd Au\n6 8\ndirect\n0.271905 0.399318 0.015927 Nd\n0.015928 0.271905 0.399317 Nd\n0.399317 0.015928 0.271905 Nd\n0.728096 0.600684 0.984074 Nd\n0.984073 0.728097 0.600684 Nd\n0.600684 0.984074 0.728096 Nd\n0.438022 0.766428 0.927310 Au\n0.927310 0.438022 0.766428 Au\n0.766427 0.927311 0.438022 Au\n0.561979 0.233574 0.072691 Au\n0.072691 0.561980 0.233573 Au\n0.233573 0.072691 0.561980 Au\n0.500000 0.500001 0.500001 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 14,
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"elements": [
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],
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"density": 11.802453270338258,
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"volume": 343.4609927720764,
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"formula_full": "Nd6 Au8",
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"spacegroup": 148
},
{
"id": "jvasp-101880",
"created_at": "2022-09-04T14:36:48.561088Z",
"updated_at": "2022-09-04T14:36:48.561102Z",
"structure_string": "Sn1 H22 C12 O4\n1.0\n4.964839 -0.060145 0.263473\n-0.164213 6.875132 2.185412\n0.013285 -0.283016 9.976635\nSn H C O\n1 22 12 4\ndirect\n0.451945 0.286688 0.106963 Sn\n0.078463 0.763991 0.513338 H\n0.340298 0.111326 0.377829 H\n0.297953 0.941803 0.276364 H\n0.724053 0.560402 0.905547 H\n0.367250 0.602806 0.900625 H\n0.937606 0.604706 0.670282 H\n0.040396 0.112755 0.286057 H\n0.610786 0.476425 0.521612 H\n0.952962 0.417551 0.503860 H\n0.033995 0.653262 0.283204 H\n0.506220 0.419965 0.829175 H\n0.726766 0.151903 0.763371 H\n0.729563 0.774901 0.301318 H\n0.190995 0.058337 0.757622 H\n0.099030 0.814558 0.775160 H\n0.903988 0.770261 0.014392 H\n0.237797 0.872656 0.002290 H\n0.580837 0.860173 0.461637 H\n0.571824 0.116255 0.557066 H\n0.918163 0.083337 0.532369 H\n0.603014 0.911420 0.813894 H\n0.498884 0.748892 0.638831 H\n0.033269 0.898771 0.965936 C\n0.763029 0.007879 0.749154 C\n0.037170 0.943908 0.805105 C\n0.664368 0.824691 0.564884 C\n0.734269 0.016792 0.595334 C\n0.822908 0.634001 0.324035 C\n0.923929 0.069290 0.009395 C\n0.891919 0.683935 0.563299 C\n0.674405 0.514693 0.247973 C\n0.255582 0.086597 0.285081 C\n0.522346 0.495371 0.909872 C\n0.814867 0.538191 0.483371 C\n0.796927 0.377115 0.211991 O\n0.067375 0.222171 0.986883 O\n0.678086 0.051590 0.062365 O\n0.430434 0.545210 0.218369 O\n",
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],
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"density": 1.6871767901407142,
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"volume": 343.5003801541721,
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"formula_full": "Sn1 H22 C12 O4",
"formula_reduced": "SnH22(C3O)4",
"formula_anonymous": "AB4C12D22",
"energy_above_hull": 4.615169889743589,
"spacegroup": 1
}
]
}