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{
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{
"id": "jvasp-21356",
"created_at": "2022-09-04T14:36:37.995727Z",
"updated_at": "2022-09-04T14:36:37.995753Z",
"structure_string": "Zn2 Co2 Si4 O12\n1.0\n5.139354 0.119213 1.187678\n1.425886 6.517269 0.541967\n0.158268 -0.094220 6.690871\nZn Co Si O\n2 2 4 12\ndirect\n0.750000 0.242086 0.757914 Zn\n0.250002 0.757914 0.242087 Zn\n0.249999 0.092652 0.907349 Co\n0.749999 0.907349 0.092652 Co\n0.239923 0.217272 0.390771 Si\n0.260077 0.609229 0.782729 Si\n0.739923 0.390770 0.217272 Si\n0.760078 0.782728 0.609230 Si\n0.647656 0.961311 0.788690 O\n0.852345 0.211309 0.038690 O\n0.626020 0.623457 0.136653 O\n0.873979 0.863348 0.376544 O\n0.373980 0.376542 0.863348 O\n0.010712 0.609956 0.675316 O\n0.989287 0.390044 0.324685 O\n0.510713 0.675316 0.609957 O\n0.352344 0.038689 0.211311 O\n0.489289 0.324685 0.390044 O\n0.126021 0.136651 0.623457 O\n0.147657 0.788690 0.961311 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09014757785177982,
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"volume_molar": 6.680313441035069,
"formula_full": "Zn2 Co2 Si4 O12",
"formula_reduced": "ZnCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.468897950000001,
"spacegroup": 15
},
{
"id": "jvasp-11278",
"created_at": "2022-09-04T14:38:16.664472Z",
"updated_at": "2022-09-04T14:38:16.664494Z",
"structure_string": "Zn2 Co3 O8\n1.0\n4.751074 0.192284 -1.126986\n-0.828412 4.923556 -2.652320\n0.238323 -0.190828 5.596705\nZn Co O\n2 3 8\ndirect\n0.605329 0.708857 0.417712 Zn\n0.394669 0.291144 0.582286 Zn\n0.500000 0.999999 -0.000000 Co\n0.999998 0.745798 -0.000001 Co\n0.999998 0.254202 -0.000001 Co\n0.093513 0.395110 0.790220 O\n0.906486 0.604888 0.209778 O\n0.125314 0.900731 0.801461 O\n0.874685 0.099268 0.198536 O\n0.367011 0.339543 0.227819 O\n0.367011 0.888278 0.227820 O\n0.632989 0.111721 0.772178 O\n0.632989 0.660457 0.772179 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Co",
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],
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"density": 5.545960618461258,
"density_atomic": 0.09967136790287695,
"volume": 130.42863034314556,
"volume_molar": 6.041996700464844,
"formula_full": "Zn2 Co3 O8",
"formula_reduced": "Zn2Co3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.361343961538461,
"spacegroup": 12
},
{
"id": "jvasp-10056",
"created_at": "2022-09-04T14:38:05.718879Z",
"updated_at": "2022-09-04T14:38:05.718899Z",
"structure_string": "Zn2 Co4 O8\n1.0\n5.856377 0.029258 -0.051003\n2.953526 5.057142 -0.051003\n2.894991 1.671424 4.727500\nZn Co O\n2 4 8\ndirect\n0.125001 0.624999 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.992283 0.992282 0.007719 Co\n0.257718 0.257718 0.242282 Co\n0.625001 0.625000 0.125001 Co\n0.625001 0.624999 0.625001 Co\n0.396973 0.396973 0.356453 O\n0.402725 0.852768 0.372253 O\n0.396973 0.396972 0.849602 O\n0.852770 0.402724 0.372253 O\n0.397232 0.847274 0.877748 O\n0.847276 0.397230 0.877748 O\n0.853028 0.853027 0.400400 O\n0.853028 0.853026 0.893548 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.841046082062461,
"density_atomic": 0.0995778843163898,
"volume": 140.59346707465346,
"volume_molar": 6.047668918999919,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.2146037428571423,
"spacegroup": 74
},
{
"id": "jvasp-9922",
"created_at": "2022-09-04T14:38:09.737692Z",
"updated_at": "2022-09-04T14:38:09.737718Z",
"structure_string": "Zn2 Co4 O8\n1.0\n5.756795 0.000945 -0.001018\n-0.001057 5.756938 -0.000816\n-2.877311 -2.878360 4.071652\nZn Co O\n2 4 8\ndirect\n0.874990 0.125010 0.750001 Zn\n0.125009 0.874990 0.249997 Zn\n0.500000 0.500000 0.499999 Co\n-0.000001 0.500000 0.499999 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000001 Co\n0.706408 0.735470 0.970938 O\n0.264516 0.293582 0.529059 O\n0.264542 0.735474 0.529062 O\n0.735471 0.264538 0.029060 O\n0.735457 0.264526 0.470936 O\n0.735484 0.706418 0.470939 O\n0.264529 0.735463 0.970938 O\n0.293591 0.264530 0.029060 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.087102194129928,
"density_atomic": 0.10377263757095467,
"volume": 134.91032248676808,
"volume_molar": 5.803206799945076,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1884237428571427,
"spacegroup": 227
},
{
"id": "jvasp-9957",
"created_at": "2022-09-04T14:37:18.078036Z",
"updated_at": "2022-09-04T14:37:18.078056Z",
"structure_string": "Zn2 Co4 O8\n1.0\n2.836784 0.000000 0.000000\n-1.418392 4.637975 -0.000000\n0.000000 -0.000000 9.473232\nZn Co O\n2 4 8\ndirect\n0.393477 0.786956 0.750000 Zn\n0.606522 0.213045 0.250000 Zn\n0.864378 0.728758 0.069831 Co\n0.135622 0.271243 0.930168 Co\n0.864378 0.728758 0.430169 Co\n0.135622 0.271243 0.569831 Co\n0.232083 0.464167 0.391485 O\n0.767916 0.535834 0.608515 O\n0.767916 0.535834 0.891485 O\n0.232083 0.464167 0.108515 O\n0.955223 0.910449 0.250000 O\n0.044776 0.089552 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-O-Zn",
"density": 6.5887484645057315,
"density_atomic": 0.1123246800608492,
"volume": 124.63868129796441,
"volume_molar": 5.361369163693723,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.216202314285714,
"spacegroup": 63
},
{
"id": "jvasp-10308",
"created_at": "2022-09-04T14:37:12.971534Z",
"updated_at": "2022-09-04T14:37:12.971551Z",
"structure_string": "Zn2 Co4 O8\n1.0\n2.785531 -0.000011 0.571413\n1.320780 6.739012 0.637338\n0.000443 0.279372 7.073457\nZn Co O\n2 4 8\ndirect\n0.370199 0.104627 0.155180 Zn\n0.625281 0.872412 0.877047 Zn\n0.637420 0.177199 0.548070 Co\n0.149117 0.498283 0.203564 Co\n0.846346 0.478764 0.828669 Co\n0.358043 0.799854 0.484162 Co\n0.847957 0.680076 0.624100 O\n0.459143 0.327312 0.754504 O\n0.536321 0.649738 0.277726 O\n0.147506 0.296976 0.408133 O\n0.162670 0.004591 0.670134 O\n0.789838 0.338473 0.081964 O\n0.832797 0.972460 0.362097 O\n0.205627 0.638569 0.950269 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-O-Zn",
"density": 6.1981014665823695,
"density_atomic": 0.105664948050308,
"volume": 132.49426851877575,
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"formula_full": "Zn2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-47264",
"created_at": "2022-09-04T14:37:59.522401Z",
"updated_at": "2022-09-04T14:37:59.522416Z",
"structure_string": "Zn2 Co4 O8\n1.0\n2.878460 -4.985640 0.000000\n2.878460 4.985640 -0.000000\n-0.000000 -3.323760 4.700507\nZn Co O\n2 4 8\ndirect\n0.125000 0.375000 0.125000 Zn\n0.875000 0.625000 0.875001 Zn\n-0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 -0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.264529 0.235471 0.264529 O\n0.264529 0.235471 0.706414 O\n0.735470 0.206413 0.735471 O\n0.706413 0.235471 0.264529 O\n0.293586 0.764529 0.735471 O\n0.264529 0.793587 0.264529 O\n0.735471 0.764529 0.293587 O\n0.735470 0.764529 0.735471 O\n",
"nsites": 14,
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],
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-9371",
"created_at": "2022-09-04T14:37:28.772913Z",
"updated_at": "2022-09-04T14:37:28.772932Z",
"structure_string": "Zn2 Co4 S8\n1.0\n5.900019 -0.000062 3.406273\n1.966621 5.562580 3.406261\n-0.000070 -0.000063 6.812666\nZn Co S\n2 4 8\ndirect\n0.874985 0.875015 0.875015 Zn\n0.125016 0.124985 0.124985 Zn\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500001 Co\n0.500000 1.000000 0.500000 Co\n0.734695 0.734696 0.734696 S\n0.265304 0.265307 0.704083 S\n0.265304 0.704083 0.265307 S\n0.704110 0.265297 0.265296 S\n0.734697 0.295917 0.734693 S\n0.295890 0.734703 0.734703 S\n0.265304 0.265305 0.265304 S\n0.734696 0.734692 0.295917 S\n",
"nsites": 14,
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"elements": [
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"Co",
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],
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"density": 4.627366254325662,
"density_atomic": 0.06261457376921847,
"volume": 223.59011899690427,
"volume_molar": 9.617794065317911,
"formula_full": "Zn2 Co4 S8",
"formula_reduced": "Zn(CoS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.964793171428572,
"spacegroup": 227
},
{
"id": "jvasp-10040",
"created_at": "2022-09-04T14:38:08.516875Z",
"updated_at": "2022-09-04T14:38:08.516900Z",
"structure_string": "Zn2 Cr1 W1 O6\n1.0\n5.203279 0.017974 0.009529\n2.585946 4.515298 0.002246\n2.587857 1.513598 4.596635\nZn Cr W O\n2 1 1 6\ndirect\n0.768775 0.752142 0.741606 Zn\n0.235689 0.218958 0.341026 Zn\n0.518413 0.501746 0.492745 Cr\n0.014563 0.997905 0.004269 W\n0.136034 0.770789 0.732985 O\n0.902242 0.247552 0.238228 O\n0.643305 0.885552 0.238174 O\n0.787406 0.374834 0.733047 O\n0.264261 0.626625 0.238173 O\n0.391491 0.119397 0.732997 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
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"density": 7.133916103238951,
"density_atomic": 0.09285939809550021,
"volume": 107.68969221312001,
"volume_molar": 6.4852248490848465,
"formula_full": "Zn2 Cr1 W1 O6",
"formula_reduced": "Zn2CrWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.68777392,
"spacegroup": 146
},
{
"id": "jvasp-11301",
"created_at": "2022-09-04T14:36:32.061159Z",
"updated_at": "2022-09-04T14:36:32.061188Z",
"structure_string": "Zn2 Cr2 F10\n1.0\n4.874527 0.100969 -1.835433\n-1.959299 4.774063 -0.713781\n-0.054825 -0.059000 7.427398\nZn Cr F\n2 2 10\ndirect\n0.269460 0.519459 0.750001 Zn\n0.730541 0.480540 0.250001 Zn\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.500001 Cr\n0.346884 0.096883 0.250000 F\n0.653118 0.903116 0.750001 F\n0.548732 0.692826 0.362443 F\n0.830384 0.186290 0.137559 F\n0.769959 0.664761 0.031773 F\n0.132989 0.738186 0.468228 F\n0.230043 0.335239 0.968228 F\n0.867013 0.261814 0.531773 F\n0.169617 0.813710 0.862443 F\n0.451269 0.307173 0.637559 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.067493932454075,
"density_atomic": 0.0807285665173746,
"volume": 173.42064406639605,
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"formula_full": "Zn2 Cr2 F10",
"formula_reduced": "ZnCrF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0357941732142853,
"spacegroup": 15
},
{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-F-S-Zn",
"density": 3.1949540350925094,
"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
"volume_molar": 9.564383134718586,
"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 0.3693286515625,
"spacegroup": 1
},
{
"id": "jvasp-9501",
"created_at": "2022-09-04T14:37:09.545926Z",
"updated_at": "2022-09-04T14:37:09.545942Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n5.163559 -0.063407 -0.041709\n-1.225568 5.275725 -0.007075\n-1.835678 -2.374026 6.310064\nZn Cr Si O\n2 2 2 10\ndirect\n0.306311 0.174367 0.794119 Zn\n0.702183 0.815493 0.234959 Zn\n0.004252 0.494918 0.514559 Cr\n0.004248 0.494925 0.014562 Cr\n0.690238 0.831573 0.752487 Si\n0.318267 0.158276 0.276623 Si\n0.742140 0.689270 0.933102 O\n0.947965 0.842619 0.652534 O\n0.266349 0.300582 0.096010 O\n0.060551 0.147213 0.376591 O\n0.629111 0.304879 0.466906 O\n0.323092 0.846224 0.165067 O\n0.379402 0.684940 0.562202 O\n0.685390 0.143623 0.864030 O\n0.896677 0.543878 0.254174 O\n0.111804 0.445963 0.774944 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-O-Si-Zn",
"density": 4.384629399906571,
"density_atomic": 0.09368091348986521,
"volume": 170.79252756999372,
"volume_molar": 6.428354011141769,
"formula_full": "Zn2 Cr2 Si2 O10",
"formula_reduced": "ZnCrSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.4024892375,
"spacegroup": 2
}
]
}