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{
"id": "jvasp-51653",
"created_at": "2022-09-04T14:38:17.305702Z",
"updated_at": "2022-09-04T14:38:17.305720Z",
"structure_string": "Zn4 Si4 O12\n1.0\n5.213088 0.233265 1.172842\n1.480289 6.608784 0.411946\n0.347659 -0.075500 6.775722\nZn Si O\n4 4 12\ndirect\n0.250000 0.765462 0.234538 Zn\n0.250000 0.108846 0.891153 Zn\n0.750001 0.891154 0.108846 Zn\n0.750000 0.234538 0.765461 Zn\n0.234841 0.218524 0.387175 Si\n0.734841 0.387175 0.218524 Si\n0.265160 0.612825 0.781476 Si\n0.765160 0.781476 0.612825 Si\n0.143302 0.790376 0.962994 O\n0.875483 0.859742 0.381611 O\n0.643302 0.962994 0.790376 O\n-0.023192 0.383337 0.327514 O\n0.624518 0.618389 0.140258 O\n0.124518 0.140258 0.618388 O\n0.856699 0.209624 0.037006 O\n0.375483 0.381611 0.859742 O\n0.356699 0.037006 0.209624 O\n0.476808 0.327514 0.383337 O\n0.023193 0.616662 0.672486 O\n0.523193 0.672486 0.616662 O\n",
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"formula_full": "Zn4 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-36615",
"created_at": "2022-09-04T14:37:29.239312Z",
"updated_at": "2022-09-04T14:37:29.239339Z",
"structure_string": "Zn1 Si1 O3\n1.0\n3.537428 -0.000000 0.000000\n0.000000 3.537428 0.000000\n-0.000000 -0.000000 3.537428\nZn Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 5.307870324640528,
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"volume": 44.26524041063982,
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"formula_full": "Zn1 Si1 O3",
"formula_reduced": "ZnSiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-79533",
"created_at": "2022-09-04T14:37:13.050483Z",
"updated_at": "2022-09-04T14:37:13.050509Z",
"structure_string": "Zn1 Si1 P2\n1.0\n-3.159515 -3.159515 0.000000\n-3.159515 0.000000 -3.159515\n-0.000000 -3.159515 -3.159515\nZn Si P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.499999 0.499999 0.499999 Si\n0.250000 0.250000 0.250000 P\n0.749999 0.749999 0.749999 P\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Si",
"P"
],
"chemical_system": "P-Si-Zn",
"density": 4.091911947589436,
"density_atomic": 0.06341160286081993,
"volume": 63.079938363637815,
"volume_molar": 9.496906698948775,
"formula_full": "Zn1 Si1 P2",
"formula_reduced": "ZnSiP2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.00633,
"spacegroup": 225
},
{
"id": "jvasp-2376",
"created_at": "2022-09-04T14:36:55.765701Z",
"updated_at": "2022-09-04T14:36:55.765711Z",
"structure_string": "Zn2 Si2 P4\n1.0\n4.934051 0.000000 -2.266816\n-1.041427 4.822892 -2.266816\n0.012167 0.015075 6.529726\nZn Si P\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.749999 0.499999 Zn\n0.500000 0.500000 -0.000001 Si\n0.750000 0.249999 0.499999 Si\n0.391923 0.375000 0.249999 P\n0.858076 0.874999 0.249999 P\n0.125000 0.608076 0.750000 P\n0.625000 0.141923 0.750000 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Si",
"P"
],
"chemical_system": "P-Si-Zn",
"density": 3.315125139426038,
"density_atomic": 0.05137388132191951,
"volume": 155.72115234724671,
"volume_molar": 11.722183734306553,
"formula_full": "Zn2 Si2 P4",
"formula_reduced": "ZnSiP2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.7885875,
"spacegroup": 122
},
{
"id": "jvasp-79085",
"created_at": "2022-09-04T14:36:39.544445Z",
"updated_at": "2022-09-04T14:36:39.544467Z",
"structure_string": "Zn1 Si1 Rh2\n1.0\n0.000001 2.985044 2.985051\n2.985061 -0.000012 2.985064\n2.985036 2.985032 0.000014\nZn Si Rh\n1 1 2\ndirect\n0.749998 0.749999 0.750002 Zn\n0.250000 0.250000 0.250001 Si\n0.999997 0.000002 -0.000000 Rh\n0.499999 0.499999 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Zn",
"density": 9.342864717028153,
"density_atomic": 0.07519279992786602,
"volume": 53.19658270256303,
"volume_molar": 8.008932724645394,
"formula_full": "Zn1 Si1 Rh2",
"formula_reduced": "ZnSiRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.69272625,
"spacegroup": 225
},
{
"id": "jvasp-81595",
"created_at": "2022-09-04T14:37:14.201475Z",
"updated_at": "2022-09-04T14:37:14.201501Z",
"structure_string": "Zn1 Si1 Tc2\n1.0\n-9.755085 -0.000001 -5.632100\n-6.132159 0.132397 -0.642990\n-5.358161 2.321596 -1.983595\nZn Si Tc\n1 1 2\ndirect\n0.500000 -0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Si\n0.789650 -0.000001 0.000000 Tc\n0.210350 -0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Si",
"Tc"
],
"chemical_system": "Si-Tc-Zn",
"density": 7.489523682771464,
"density_atomic": 0.062319616930325054,
"volume": 64.18524690984708,
"volume_molar": 9.663314790161355,
"formula_full": "Zn1 Si1 Tc2",
"formula_reduced": "ZnSiTc2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2303455000000003,
"spacegroup": 71
},
{
"id": "jvasp-30674",
"created_at": "2022-09-04T14:38:31.295590Z",
"updated_at": "2022-09-04T14:38:31.295600Z",
"structure_string": "Zn2 Sn8 O12\n1.0\n3.121387 -0.000000 -0.000000\n-1.560693 6.197230 0.000000\n-0.000000 0.000000 16.757347\nZn Sn O\n2 8 12\ndirect\n0.660582 0.321162 0.750000 Zn\n0.339420 0.678838 0.250000 Zn\n0.872689 0.745378 0.041691 Sn\n0.411003 0.822001 0.665575 Sn\n0.127311 0.254621 0.958309 Sn\n0.588999 0.177999 0.334426 Sn\n0.872689 0.745378 0.458309 Sn\n0.127311 0.254621 0.541691 Sn\n0.588999 0.177999 0.165574 Sn\n0.411003 0.822001 0.834425 Sn\n0.839311 0.678621 0.604393 O\n0.160690 0.321380 0.395607 O\n0.160690 0.321380 0.104393 O\n0.839311 0.678621 0.895607 O\n0.044543 0.089086 0.658871 O\n0.500000 0.000000 0.500000 O\n0.955459 0.910914 0.158871 O\n0.044543 0.089086 0.841130 O\n0.500000 0.000000 0.000000 O\n0.252272 0.504544 0.750000 O\n0.955459 0.910914 0.341129 O\n0.747728 0.495455 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.518583813268176,
"density_atomic": 0.06786911500219402,
"volume": 324.15333542051934,
"volume_molar": 8.87316824420846,
"formula_full": "Zn2 Sn8 O12",
"formula_reduced": "Zn(Sn2O3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.4902152909090909,
"spacegroup": 63
},
{
"id": "jvasp-9811",
"created_at": "2022-09-04T14:38:34.010393Z",
"updated_at": "2022-09-04T14:38:34.010413Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.291342 -0.359069 0.064452\n-1.015849 5.496007 -0.252021\n-0.406166 -1.348991 12.792872\nZn Sn O\n2 4 10\ndirect\n0.499353 0.014642 0.259866 Zn\n0.501705 0.985913 0.740057 Zn\n0.762697 0.524505 0.117475 Sn\n0.238388 0.476074 0.882440 Sn\n0.207935 0.412213 0.597989 Sn\n0.793114 0.588317 0.401921 Sn\n0.314907 0.626540 0.748455 O\n0.686144 0.374009 0.251455 O\n0.183305 0.361760 0.048160 O\n0.817781 0.638829 0.951753 O\n0.174743 0.345113 0.433558 O\n0.826282 0.655409 0.566349 O\n0.399484 0.807201 0.372675 O\n0.601578 0.193331 0.627241 O\n0.065176 0.118138 0.820742 O\n0.935891 0.882431 0.179177 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.630039727032236,
"density_atomic": 0.07085180574422198,
"volume": 225.82346112335765,
"volume_molar": 8.499629186220297,
"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.4516651625,
"spacegroup": 2
},
{
"id": "jvasp-10326",
"created_at": "2022-09-04T14:37:16.299888Z",
"updated_at": "2022-09-04T14:37:16.299915Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.967517 -0.000000 -0.000000\n-1.983757 5.240512 0.000000\n-0.000000 0.000000 10.410376\nZn Sn O\n2 4 10\ndirect\n0.818714 0.637427 0.750000 Zn\n0.181287 0.362574 0.250000 Zn\n0.136153 0.272306 0.567440 Sn\n0.863848 0.727694 0.432560 Sn\n0.863848 0.727694 0.067441 Sn\n0.136153 0.272306 0.932561 Sn\n0.774395 0.548788 0.250000 O\n0.225606 0.451212 0.750000 O\n0.306669 0.613337 0.060398 O\n0.693333 0.386664 0.939602 O\n0.693333 0.386664 0.560398 O\n0.306669 0.613337 0.439601 O\n0.948568 0.897134 0.613324 O\n0.051432 0.102865 0.386676 O\n0.948568 0.897134 0.886676 O\n0.051432 0.102865 0.113325 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.873832895367047,
"density_atomic": 0.07391984558800682,
"volume": 216.45066859549732,
"volume_molar": 8.146852461738726,
"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-37590",
"created_at": "2022-09-04T14:38:12.820422Z",
"updated_at": "2022-09-04T14:38:12.820443Z",
"structure_string": "Zn1 Sn3\n1.0\n-0.000000 3.720377 3.720377\n3.720377 0.000000 3.720377\n3.720377 3.720377 0.000000\nZn Sn\n1 3\ndirect\n0.750001 0.750001 0.750001 Zn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.249999 0.249999 0.249999 Sn\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.796667279952234,
"density_atomic": 0.03883909870536618,
"volume": 102.98900163322644,
"volume_molar": 15.505356614178988,
"formula_full": "Zn1 Sn3",
"formula_reduced": "ZnSn3",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-110063",
"created_at": "2022-09-04T14:38:37.347494Z",
"updated_at": "2022-09-04T14:38:37.347516Z",
"structure_string": "Zn1 Sn3\n1.0\n4.108939 -0.132597 -4.278544\n-0.760279 4.040166 -4.278544\n0.113632 0.132597 5.930970\nZn Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500001 Sn\n0.250000 0.750001 0.500001 Sn\n0.500000 0.500000 0.000001 Sn\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.818977594168852,
"density_atomic": 0.038966589497590604,
"volume": 102.65204246954508,
"volume_molar": 15.454626226327461,
"formula_full": "Zn1 Sn3",
"formula_reduced": "ZnSn3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2945136333333334,
"spacegroup": 139
},
{
"id": "jvasp-30781",
"created_at": "2022-09-04T14:38:37.414548Z",
"updated_at": "2022-09-04T14:38:37.414580Z",
"structure_string": "Zn4 Sn12 O28\n1.0\n5.233426 0.000000 -0.000000\n0.000000 10.291181 0.000000\n0.000000 0.000000 10.253908\nZn Sn O\n4 12 28\ndirect\n0.662281 0.750000 0.869587 Zn\n0.162280 0.250000 0.630413 Zn\n0.337720 0.250000 0.130413 Zn\n0.837720 0.750000 0.369587 Zn\n0.640838 0.015294 0.640336 Sn\n0.359163 0.515294 0.359664 Sn\n0.859163 0.484706 0.140336 Sn\n0.176388 0.750000 0.644233 Sn\n0.676388 0.250000 0.855767 Sn\n0.140838 0.984706 0.859664 Sn\n0.323613 0.750000 0.144233 Sn\n0.140838 0.515294 0.859664 Sn\n0.640838 0.484706 0.640336 Sn\n0.859163 0.015294 0.140336 Sn\n0.359163 0.984706 0.359664 Sn\n0.823613 0.250000 0.355767 Sn\n0.919370 0.620750 0.717271 O\n0.204693 0.750000 0.454822 O\n0.704693 0.250000 0.045178 O\n0.795308 0.250000 0.545178 O\n0.295308 0.750000 0.954822 O\n0.816129 0.917091 0.966940 O\n0.683872 0.582908 0.466940 O\n0.316128 0.082908 0.533060 O\n0.816129 0.582908 0.966940 O\n0.316128 0.417092 0.533060 O\n0.419369 0.379250 0.782729 O\n0.183872 0.417092 0.033060 O\n0.080631 0.120750 0.282729 O\n0.585574 0.121253 0.257903 O\n0.080631 0.379250 0.282729 O\n0.580631 0.620750 0.217271 O\n0.919370 0.879250 0.717271 O\n0.419369 0.120750 0.782729 O\n0.414427 0.621253 0.742097 O\n0.914427 0.378747 0.757903 O\n0.183872 0.082908 0.033060 O\n0.085574 0.878747 0.242097 O\n0.585574 0.378747 0.257903 O\n0.085574 0.621253 0.242097 O\n0.414427 0.878747 0.742097 O\n0.914427 0.121253 0.757903 O\n0.580631 0.879250 0.217271 O\n0.683872 0.917091 0.466940 O\n",
"nsites": 44,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.416986412131423,
"density_atomic": 0.07967314406940104,
"volume": 552.256353303603,
"volume_molar": 7.558557943633156,
"formula_full": "Zn4 Sn12 O28",
"formula_reduced": "ZnSn3O7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 1.6828145454545456,
"spacegroup": 62
}
]
}