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{
"id": "jvasp-47749",
"created_at": "2022-09-04T14:38:14.708386Z",
"updated_at": "2022-09-04T14:38:14.708409Z",
"structure_string": "Li4 Cr2 Si4 O12\n1.0\n2.990309 4.948446 0.075178\n-2.990309 4.948446 -0.075178\n-0.339505 0.000000 8.912985\nLi Cr Si O\n4 2 4 12\ndirect\n0.605408 0.690503 0.884928 Li\n0.309498 0.394593 0.384928 Li\n0.690502 0.605409 0.615073 Li\n0.394592 0.309498 0.115073 Li\n0.238859 0.238860 0.750000 Cr\n0.761141 0.761141 0.250000 Cr\n0.127246 0.793216 0.639443 Si\n0.206785 0.872754 0.139443 Si\n0.793215 0.127247 0.860557 Si\n0.872754 0.206785 0.360557 Si\n0.762705 0.508443 0.409043 O\n0.491557 0.237296 0.909043 O\n0.000000 0.000000 0.000000 O\n0.131232 0.131232 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.351306 0.846443 0.723559 O\n0.508443 0.762705 0.090957 O\n0.237295 0.491558 0.590958 O\n0.153558 0.648694 0.223559 O\n0.846442 0.351307 0.776442 O\n0.868768 0.868769 0.750000 O\n0.648694 0.153558 0.276442 O\n",
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{
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"created_at": "2022-09-04T14:38:14.801698Z",
"updated_at": "2022-09-04T14:38:14.801730Z",
"structure_string": "V4 Se18\n1.0\n8.174908 -0.044258 -0.492512\n-0.570289 8.076320 -1.319084\n-0.040501 -0.030176 8.203024\nV Se\n4 18\ndirect\n0.083826 0.135997 0.601145 V\n0.416175 0.398854 0.864003 V\n0.916175 0.864003 0.398855 V\n0.583826 0.601145 0.135997 V\n0.458513 0.707791 0.406937 Se\n0.041487 0.593064 0.292209 Se\n0.823334 0.993472 0.678606 Se\n0.676666 0.321394 0.006527 Se\n0.176666 0.006527 0.321394 Se\n0.323334 0.678605 0.993473 Se\n0.057052 0.846617 0.679783 Se\n0.442948 0.320216 0.153383 Se\n0.557052 0.679783 0.846617 Se\n0.250000 0.414661 0.585338 Se\n0.112885 0.290835 0.912115 Se\n0.387115 0.087884 0.709165 Se\n0.887115 0.709165 0.087885 Se\n0.612885 0.912115 0.290835 Se\n0.958513 0.406936 0.707791 Se\n0.541487 0.292208 0.593064 Se\n0.942948 0.153382 0.320217 Se\n0.750000 0.585338 0.414662 Se\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.988954997277413,
"density_atomic": 0.040674058671843004,
"volume": 540.8852895034472,
"volume_molar": 14.8058515836505,
"formula_full": "V4 Se18",
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{
"id": "jvasp-55292",
"created_at": "2022-09-04T14:38:14.910273Z",
"updated_at": "2022-09-04T14:38:14.910301Z",
"structure_string": "Li2 Cr2 Si4 O12\n1.0\n5.149084 0.006831 1.375723\n1.549837 6.249938 0.703486\n0.015434 -0.003337 6.477527\nLi Cr Si O\n2 2 4 12\ndirect\n0.749999 0.255293 0.744707 Li\n0.250000 0.744707 0.255294 Li\n0.750000 0.908521 0.091479 Cr\n0.249999 0.091479 0.908521 Cr\n0.763765 0.792639 0.609098 Si\n0.236234 0.207361 0.390902 Si\n0.263766 0.609098 0.792640 Si\n0.736234 0.390902 0.207361 Si\n0.051243 0.641664 0.642317 O\n0.551242 0.642316 0.641665 O\n0.147017 0.799135 0.970729 O\n0.170647 0.106099 0.631928 O\n0.852982 0.200865 0.029272 O\n0.948756 0.358335 0.357684 O\n0.352982 0.029272 0.200865 O\n0.829352 0.893900 0.368073 O\n0.670648 0.631928 0.106100 O\n0.329352 0.368072 0.893901 O\n0.448757 0.357684 0.358336 O\n0.647017 0.970728 0.799136 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Si",
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"density_atomic": 0.09603379750208665,
"volume": 208.26001387236022,
"volume_molar": 6.270855591094531,
"formula_full": "Li2 Cr2 Si4 O12",
"formula_reduced": "LiCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.8747605599999995,
"spacegroup": 15
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{
"id": "jvasp-58437",
"created_at": "2022-09-04T14:38:18.295006Z",
"updated_at": "2022-09-04T14:38:18.295021Z",
"structure_string": "K2 Yb2 C4 O12\n1.0\n6.277678 -0.178528 -1.437436\n-1.230122 6.158565 -1.437436\n0.064673 0.076621 6.841780\nYb K C O\n2 2 4 12\ndirect\n0.592562 0.407438 0.249999 Yb\n0.407438 0.592561 0.749999 Yb\n0.130465 0.869535 0.249999 K\n0.869535 0.130464 0.749999 K\n0.139950 0.391195 0.244498 C\n0.391195 0.139949 0.744498 C\n0.860050 0.608804 0.755501 C\n0.608805 0.860049 0.255501 C\n0.057720 0.588012 0.787961 O\n0.588013 0.057720 0.287961 O\n0.942280 0.411987 0.212038 O\n0.241224 0.197888 0.625206 O\n0.758776 0.802111 0.374792 O\n0.197888 0.241224 0.125206 O\n0.527799 0.290111 0.894847 O\n0.709889 0.472200 0.605151 O\n0.472201 0.709888 0.105151 O\n0.290111 0.527799 0.394847 O\n0.411987 0.942279 0.712038 O\n0.802112 0.758775 0.874792 O\n",
"nsites": 20,
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"elements": [
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"density": 4.171725614286744,
"density_atomic": 0.07563527772036736,
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"formula_full": "K2 Yb2 C4 O12",
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{
"id": "jvasp-97340",
"created_at": "2022-09-04T14:38:15.435742Z",
"updated_at": "2022-09-04T14:38:15.435767Z",
"structure_string": "Rb2 Sm2 P8 O24\n1.0\n7.281638 0.013885 -1.416851\n-3.643308 6.304661 -1.416851\n0.013619 0.023651 10.586146\nRb Sm P O\n2 2 8 24\ndirect\n0.182079 0.817920 0.750000 Rb\n0.817920 0.182079 0.250000 Rb\n0.878762 0.121237 0.750000 Sm\n0.121237 0.878762 0.250000 Sm\n0.707324 0.367337 0.994750 P\n0.367338 0.707324 0.494750 P\n0.292675 0.632662 0.005250 P\n0.695819 0.736468 0.934935 P\n0.304180 0.263531 0.065066 P\n0.736469 0.695819 0.434935 P\n0.632662 0.292675 0.505251 P\n0.263531 0.304180 0.565066 P\n0.490416 0.634549 0.406490 O\n0.798735 0.745662 0.314799 O\n0.254337 0.201265 0.185201 O\n0.201265 0.254337 0.685201 O\n0.745663 0.798734 0.814800 O\n0.365450 0.509583 0.093510 O\n0.177875 0.686169 0.397404 O\n0.723834 0.472692 0.432125 O\n0.313830 0.822124 0.102597 O\n0.822125 0.313829 0.602597 O\n0.686170 0.177874 0.897404 O\n0.909941 0.509651 0.108549 O\n0.490348 0.090059 0.391451 O\n0.090059 0.490348 0.891451 O\n0.509583 0.365450 0.593510 O\n0.509651 0.909940 0.608549 O\n0.138842 0.150324 0.425446 O\n0.150325 0.138842 0.925446 O\n0.861157 0.849674 0.574554 O\n0.472692 0.723834 0.932126 O\n0.276165 0.527307 0.567875 O\n0.527307 0.276165 0.067875 O\n0.849675 0.861157 0.074554 O\n0.634550 0.490416 0.906491 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.76229172457434,
"density_atomic": 0.07391976425529861,
"volume": 487.0145401934165,
"volume_molar": 8.14686142558731,
"formula_full": "Rb2 Sm2 P8 O24",
"formula_reduced": "RbSm(PO3)4",
"formula_anonymous": "ABC4D12",
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{
"id": "jvasp-27483",
"created_at": "2022-09-04T14:38:15.990276Z",
"updated_at": "2022-09-04T14:38:15.990305Z",
"structure_string": "Ca2 Zn2 Si4 O12\n1.0\n5.188176 -0.008054 1.054569\n1.237006 6.544896 0.614301\n-0.007874 0.027170 6.688977\nCa Zn Si O\n2 2 4 12\ndirect\n0.250001 0.699909 0.300092 Ca\n0.750001 0.300093 0.699908 Ca\n0.250001 0.094268 0.905732 Zn\n0.750001 0.905733 0.094268 Zn\n0.770681 0.379988 0.193308 Si\n0.729321 0.806693 0.620013 Si\n0.229321 0.620013 0.806692 Si\n0.270681 0.193308 0.379987 Si\n0.355520 0.026532 0.206815 O\n0.144481 0.793186 0.973468 O\n0.509226 0.329224 0.371692 O\n0.673498 0.610534 0.111169 O\n0.826504 0.888832 0.389467 O\n0.326504 0.389467 0.888831 O\n0.173498 0.111169 0.610533 O\n0.009226 0.371692 0.329224 O\n0.490776 0.670777 0.628308 O\n0.990776 0.628309 0.670777 O\n0.855521 0.206815 0.026532 O\n0.644482 0.973469 0.793185 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.7662219807438833,
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"formula_full": "Ca2 Zn2 Si4 O12",
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"spacegroup": 15
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{
"id": "jvasp-54793",
"created_at": "2022-09-04T14:38:16.259558Z",
"updated_at": "2022-09-04T14:38:16.259580Z",
"structure_string": "Sr2 Ce2 I8\n1.0\n7.376894 -0.001695 -0.000186\n-1.632882 8.419344 -0.006846\n-2.870303 -4.202032 7.413128\nSr Ce I\n2 2 8\ndirect\n0.385647 0.135645 0.271325 Sr\n0.614353 0.864354 0.728674 Sr\n0.749817 0.499810 -0.000382 Ce\n0.250182 0.500189 0.000381 Ce\n0.991756 0.258383 0.126121 I\n0.207417 0.800719 0.356230 I\n0.648741 0.555444 0.356201 I\n0.351259 0.444556 0.643798 I\n0.365696 0.132313 0.873909 I\n0.792583 0.199280 0.643770 I\n0.634304 0.867687 0.126090 I\n0.008243 0.741617 0.873878 I\n",
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"volume": 460.1805288437027,
"volume_molar": 23.093932664233478,
"formula_full": "Sr2 Ce2 I8",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-27717",
"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
"nsites": 20,
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],
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{
"id": "jvasp-55264",
"created_at": "2022-09-04T14:38:16.371506Z",
"updated_at": "2022-09-04T14:38:16.371542Z",
"structure_string": "Nb4 Zn6 O16\n1.0\n5.269118 -0.005529 -0.017813\n-0.000000 5.688133 -1.765755\n-0.034128 0.010004 10.076867\nNb Zn O\n4 6 16\ndirect\n0.762385 0.277914 0.228382 Nb\n0.237615 0.722085 0.771618 Nb\n0.262385 0.950467 0.228382 Nb\n0.737615 0.049532 0.771618 Nb\n0.763090 0.874410 0.439315 Zn\n0.736910 0.435094 0.560685 Zn\n0.263090 0.564904 0.439315 Zn\n0.236910 0.125588 0.560685 Zn\n0.750000 0.653017 -0.000000 Zn\n0.250000 0.346982 -0.000000 Zn\n0.368203 0.451069 0.613713 O\n0.131797 0.837356 0.386286 O\n0.940267 0.718762 0.641043 O\n0.915152 0.436933 0.116893 O\n0.440267 0.922279 0.641043 O\n0.868203 0.162643 0.613713 O\n0.631797 0.548929 0.386287 O\n0.076546 0.046636 0.863221 O\n0.423454 0.183414 0.136779 O\n0.923454 0.953363 0.136778 O\n0.576546 0.816585 0.863221 O\n0.415152 0.679959 0.116893 O\n0.084848 0.563065 0.883107 O\n0.584848 0.320040 0.883107 O\n0.059733 0.281236 0.358957 O\n0.559733 0.077720 0.358957 O\n",
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"elements": [
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"volume": 302.1075405531041,
"volume_molar": 6.997438976416159,
"formula_full": "Nb4 Zn6 O16",
"formula_reduced": "Nb2Zn3O8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 15
},
{
"id": "jvasp-10224",
"created_at": "2022-09-04T14:38:16.464113Z",
"updated_at": "2022-09-04T14:38:16.464138Z",
"structure_string": "Zn2 P4 O12\n1.0\n4.868210 0.009051 1.182342\n1.466216 6.449459 0.618833\n0.015121 0.014340 6.642878\nZn P O\n2 4 12\ndirect\n0.750000 0.118041 0.881959 Zn\n0.250001 0.881959 0.118041 Zn\n0.763208 0.622123 0.802793 P\n0.736793 0.197206 0.377876 P\n0.236793 0.377877 0.197206 P\n0.263208 0.802794 0.622123 P\n0.840050 0.051668 0.199876 O\n0.659950 0.800123 0.948331 O\n0.454225 0.358890 0.346185 O\n0.313793 0.892262 0.405722 O\n0.954225 0.346185 0.358890 O\n0.340051 0.199877 0.051668 O\n0.159950 0.948332 0.800123 O\n0.813793 0.405723 0.892262 O\n0.686207 0.107738 0.594277 O\n0.186208 0.594277 0.107737 O\n0.545776 0.641110 0.653815 O\n0.045776 0.653815 0.641110 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.560276991222876,
"density_atomic": 0.08639439291078428,
"volume": 208.34685439120818,
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"formula_full": "Zn2 P4 O12",
"formula_reduced": "Zn(PO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"id": "jvasp-57342",
"created_at": "2022-09-04T14:38:16.481011Z",
"updated_at": "2022-09-04T14:38:16.481033Z",
"structure_string": "Na2 V2 Ge4 O12\n1.0\n5.341530 -0.052430 1.112310\n1.195681 6.550593 0.866028\n-0.086467 -0.000926 6.714347\nNa V Ge O\n2 2 4 12\ndirect\n0.750000 0.809156 0.190844 Na\n0.250000 0.190843 0.809157 Na\n0.250000 0.590434 0.409566 V\n0.750000 0.409565 0.590435 V\n0.724322 0.309070 0.113113 Ge\n0.224322 0.113112 0.309070 Ge\n0.275678 0.690929 0.886888 Ge\n0.775678 0.886886 0.690931 Ge\n0.371761 0.522252 0.690992 O\n0.168437 0.594008 0.136837 O\n0.668437 0.136836 0.594008 O\n0.331563 0.863162 0.405993 O\n-0.023940 0.106792 0.171300 O\n0.523940 0.828700 0.893209 O\n0.476060 0.171299 0.106792 O\n0.831563 0.405991 0.863164 O\n0.128239 0.309008 0.477747 O\n0.871761 0.690991 0.522254 O\n0.023940 0.893207 0.828701 O\n0.628239 0.477747 0.309009 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ge-Na-O-V",
"density": 4.435826531220784,
"density_atomic": 0.0847478483889813,
"volume": 235.99419194930675,
"volume_molar": 7.1059512123059205,
"formula_full": "Na2 V2 Ge4 O12",
"formula_reduced": "NaV(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-24787",
"created_at": "2022-09-04T14:38:16.631938Z",
"updated_at": "2022-09-04T14:38:16.631959Z",
"structure_string": "Th4 B8 O20\n1.0\n6.692289 0.016616 1.172414\n3.049793 5.956993 1.172414\n0.025592 0.015693 10.314091\nTh B O\n4 8 20\ndirect\n0.380825 0.982238 0.693696 Th\n0.619173 0.017762 0.306303 Th\n0.982238 0.380826 0.193696 Th\n0.017762 0.619173 0.806303 Th\n0.772769 0.278938 -0.000954 B\n0.721062 0.227231 0.500953 B\n0.278937 0.772768 0.499046 B\n0.561188 0.169630 0.859094 B\n0.169630 0.561187 0.359095 B\n0.438812 0.830369 0.140905 B\n0.830369 0.438812 0.640905 B\n0.227231 0.721062 0.000954 B\n0.831266 0.216023 0.375102 O\n0.783977 0.168734 0.124897 O\n0.168733 0.783976 0.624897 O\n0.216023 0.831266 0.875102 O\n0.398759 0.893482 0.468074 O\n0.106518 0.601240 0.031926 O\n0.601240 0.106518 0.531925 O\n0.893482 0.398760 0.968074 O\n0.054882 0.319958 0.657259 O\n0.945118 0.680041 0.342740 O\n0.319959 0.054882 0.157259 O\n0.645914 0.719590 0.188529 O\n0.719590 0.645914 0.688529 O\n0.354086 0.280410 0.811470 O\n0.360103 0.711575 0.089848 O\n0.711575 0.360103 0.589848 O\n0.639896 0.288424 0.910152 O\n0.288424 0.639896 0.410152 O\n0.680041 0.945118 0.842740 O\n0.280410 0.354086 0.311470 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Th",
"B",
"O"
],
"chemical_system": "B-O-Th",
"density": 5.399934879652697,
"density_atomic": 0.07797027990677646,
"volume": 410.4127885427644,
"volume_molar": 7.7236361947145085,
"formula_full": "Th4 B8 O20",
"formula_reduced": "ThB2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 3.155419783333333,
"spacegroup": 15
}
]
}