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{
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"results": [
{
"id": "jvasp-117064",
"created_at": "2022-09-04T14:38:48.151017Z",
"updated_at": "2022-09-04T14:38:48.151033Z",
"structure_string": "Ba2 La2 Mn4 O12\n1.0\n5.541694 -0.001262 -0.000392\n0.001158 5.541694 -0.000378\n0.000666 0.000642 7.828789\nBa La Mn O\n2 2 4 12\ndirect\n0.500000 -0.000000 0.750000 Ba\n0.999999 0.500000 0.250001 Ba\n0.500000 0.999999 0.249998 La\n0.000001 0.499999 0.750002 La\n0.499999 0.500000 0.500000 Mn\n0.500001 0.499999 -0.000000 Mn\n-0.000000 0.000000 1.000000 Mn\n0.000001 -0.000001 0.500000 Mn\n0.250002 0.749997 0.500000 O\n0.750001 0.249998 0.000000 O\n0.000001 -0.000000 0.749998 O\n0.500000 0.499999 0.249996 O\n0.000000 -0.000000 0.250002 O\n0.250003 0.250001 0.500000 O\n0.749997 0.749998 0.500000 O\n0.249998 0.249998 0.000000 O\n0.249998 0.750001 -0.000000 O\n0.750002 0.750002 -0.000000 O\n0.500000 0.499999 0.750004 O\n0.749998 0.250002 0.500000 O\n",
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{
"id": "jvasp-117020",
"created_at": "2022-09-04T14:38:47.125272Z",
"updated_at": "2022-09-04T14:38:47.125299Z",
"structure_string": "La4 Fe2 Co2 O12\n1.0\n5.449357 0.000000 0.000000\n-0.000000 4.519595 3.131402\n-0.000000 0.114217 9.469786\nLa Fe Co O\n4 2 2 12\ndirect\n0.978545 0.245592 0.750599 La\n0.478544 0.754410 0.749400 La\n0.021456 0.754410 0.249400 La\n0.521456 0.245591 0.250599 La\n0.000000 0.500001 -0.000000 Fe\n0.500000 0.500001 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.771485 0.189767 0.032862 O\n0.271485 0.810235 0.467138 O\n0.777026 0.762387 0.466887 O\n0.277026 0.237614 0.033113 O\n0.228516 0.810235 0.967138 O\n0.004841 0.690820 0.746986 O\n0.995160 0.309181 0.253014 O\n0.495160 0.690820 0.246986 O\n0.722975 0.762387 0.966887 O\n0.504841 0.309182 0.753014 O\n0.728516 0.189767 0.532862 O\n0.222974 0.237614 0.533113 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08647479226849383,
"volume": 231.28127255746858,
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"formula_full": "La4 Fe2 Co2 O12",
"formula_reduced": "La2FeCoO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-113108",
"created_at": "2022-09-04T14:38:47.127816Z",
"updated_at": "2022-09-04T14:38:47.127842Z",
"structure_string": "Cr4 Ga1 Cu1 S8\n1.0\n6.098640 -0.000000 3.521051\n2.032880 5.749853 3.521051\n-0.000000 -0.000000 7.042103\nCr Ga Cu S\n4 1 1 8\ndirect\n0.636312 0.121230 0.121230 Cr\n0.121230 0.636311 0.121230 Cr\n0.121230 0.121230 0.636311 Cr\n0.121230 0.121230 0.121230 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.349667 0.883444 0.883444 S\n0.883444 0.349667 0.883444 S\n0.883445 0.883444 0.349666 S\n0.883445 0.883444 0.883444 S\n0.904037 0.365320 0.365320 S\n0.365321 0.904037 0.365320 S\n0.365321 0.365320 0.904037 S\n0.365321 0.365320 0.365320 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.0196993409306225,
"density_atomic": 0.05669384645295441,
"volume": 246.94038023363711,
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"formula_full": "Cr4 Ga1 Cu1 S8",
"formula_reduced": "Cr4GaCuS8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-112231",
"created_at": "2022-09-04T14:38:47.135234Z",
"updated_at": "2022-09-04T14:38:47.135262Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973550 -0.082197 -0.188020\n-0.897760 4.237805 -0.082016\n-0.193053 0.036372 12.959467\nH Pb C O\n12 1 8 4\ndirect\n0.489076 0.236134 0.543409 H\n0.053121 0.143475 0.575839 H\n0.022995 0.161652 0.161910 H\n0.594626 0.093718 0.199687 H\n0.398927 0.717475 0.451774 H\n0.250998 0.194189 0.352134 H\n0.168771 0.684486 0.260707 H\n0.742505 0.617041 0.299314 H\n0.940262 0.667724 0.075600 H\n0.504335 0.575033 0.108061 H\n0.970540 0.649616 0.489533 H\n0.824731 0.126757 0.390740 H\n0.996677 0.905554 0.825733 Pb\n0.376176 0.542226 0.658680 C\n0.270223 0.340116 0.560811 C\n0.173746 0.529305 0.468598 C\n0.047917 0.316011 0.372414 C\n0.945592 0.495228 0.279034 C\n0.819765 0.281920 0.182855 C\n0.723191 0.471072 0.090645 C\n0.617184 0.268915 0.992786 C\n0.224853 0.452269 0.742169 O\n0.606296 0.798141 0.656709 O\n0.768533 0.358802 0.909296 O\n0.387007 0.013042 -0.005233 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.11513696548836075,
"volume": 217.13269838197414,
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"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 2
},
{
"id": "jvasp-117269",
"created_at": "2022-09-04T14:38:47.137725Z",
"updated_at": "2022-09-04T14:38:47.137746Z",
"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n10.323705 -0.000000 0.000000\n-5.161853 8.940590 0.000000\n-0.000000 -0.000000 6.014837\nY Cu Si Se\n6 2 2 14\ndirect\n0.222517 0.356227 0.923117 Y\n0.643773 0.866290 0.923117 Y\n0.866290 0.222517 0.423117 Y\n0.777483 0.643773 0.423117 Y\n0.133710 0.777483 0.923117 Y\n0.356227 0.133710 0.423117 Y\n0.000000 0.000000 0.969587 Cu\n0.000000 0.000000 0.469586 Cu\n0.666666 0.333333 0.834646 Si\n0.333333 0.666667 0.334646 Si\n0.100634 0.837668 0.452945 Se\n0.899366 0.162332 0.952945 Se\n0.666666 0.333333 0.213121 Se\n0.901200 0.478746 0.678791 Se\n0.333333 0.666667 0.713121 Se\n0.577545 0.098799 0.678791 Se\n0.422455 0.901201 0.178791 Se\n0.478746 0.577545 0.178791 Se\n0.162332 0.262965 0.452945 Se\n0.262965 0.100633 0.952945 Se\n0.098799 0.521254 0.178791 Se\n0.837668 0.737035 0.952945 Se\n0.737035 0.899367 0.452945 Se\n0.521254 0.422455 0.678791 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Se-Si-Y",
"density": 5.450103609535801,
"density_atomic": 0.04323003764145123,
"volume": 555.1695374187585,
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"formula_full": "Y6 Cu2 Si2 Se14",
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"formula_anonymous": "ABC3D7",
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"spacegroup": 173
},
{
"id": "jvasp-112029",
"created_at": "2022-09-04T14:38:42.970262Z",
"updated_at": "2022-09-04T14:38:42.970287Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.462663 -0.075018 -0.045871\n-1.221714 4.313145 -0.197644\n0.104626 -0.036652 7.278432\nZn H C O\n1 4 4 4\ndirect\n0.359657 0.851040 0.271778 Zn\n0.574878 0.046915 0.678443 H\n0.061855 0.089304 0.754097 H\n0.657626 0.612714 0.789429 H\n0.144582 0.655072 0.865098 H\n0.029154 0.328950 0.515275 C\n0.868365 0.221471 0.701630 C\n0.851082 0.480528 0.841904 C\n0.690255 0.373068 0.028258 C\n0.958842 0.123867 0.379346 O\n0.234642 0.612132 0.502852 O\n0.760556 0.578163 0.164181 O\n0.484730 0.089891 0.040682 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "C-H-O-Zn",
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"density_atomic": 0.12033562063542798,
"volume": 108.03118753494569,
"volume_molar": 5.004453983118464,
"formula_full": "Zn1 H4 C4 O4",
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},
{
"id": "jvasp-112075",
"created_at": "2022-09-04T14:38:42.393732Z",
"updated_at": "2022-09-04T14:38:42.393760Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n5.036731 0.064214 -0.153047\n-0.789998 6.229083 -0.617983\n-0.038330 0.130894 7.177848\nSn H C O\n1 12 7 4\ndirect\n0.869387 0.647669 0.643925 Sn\n0.850644 0.240430 0.490554 H\n0.029063 0.421676 0.343729 H\n0.089755 0.905528 0.934183 H\n0.957270 0.068515 0.767465 H\n0.265724 -0.042430 0.724859 H\n0.186565 0.351526 0.557101 H\n0.530118 0.422639 0.205808 H\n0.831954 0.135878 0.145523 H\n0.599987 0.000808 0.975983 H\n0.288645 0.889047 0.205432 H\n0.399228 0.103851 0.364488 H\n0.297288 0.298354 0.029956 H\n0.471597 0.989335 0.259063 C\n0.618129 0.105275 0.106896 C\n0.509654 0.318117 0.073956 C\n0.666005 0.437036 0.931566 C\n-0.001185 0.379808 0.486989 C\n0.070183 0.932938 0.786164 C\n0.639828 0.852740 0.366596 C\n0.526197 0.756410 0.503150 O\n0.535901 0.529258 0.806111 O\n0.917256 0.448026 0.928462 O\n0.881116 0.836397 0.337403 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Sn1 H12 C7 O4",
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{
"id": "jvasp-119517",
"created_at": "2022-09-04T14:38:34.684971Z",
"updated_at": "2022-09-04T14:38:34.684998Z",
"structure_string": "Mg2 Sc1 Cr3 S8\n1.0\n6.306080 0.002306 3.618247\n2.096415 5.947417 3.618185\n0.003164 0.002276 7.270419\nMg Sc Cr S\n2 1 3 8\ndirect\n0.875798 0.875791 0.875795 Mg\n0.124209 0.124202 0.124205 Mg\n0.499991 0.500004 0.500005 Sc\n0.500013 0.499984 0.999998 Cr\n-0.000001 0.500006 0.499992 Cr\n0.499994 0.000008 0.500011 Cr\n0.737138 0.737143 0.737147 S\n0.252771 0.252785 0.718043 S\n0.252790 0.718042 0.252770 S\n0.718044 0.252788 0.252777 S\n0.747224 0.281954 0.747212 S\n0.281957 0.747223 0.747225 S\n0.262853 0.262850 0.262870 S\n0.747220 0.747227 0.281956 S\n",
"nsites": 14,
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"density_atomic": 0.0513689133652103,
"volume": 272.53837161137085,
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"formula_full": "Mg2 Sc1 Cr3 S8",
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{
"id": "jvasp-113171",
"created_at": "2022-09-04T14:38:44.168441Z",
"updated_at": "2022-09-04T14:38:44.168471Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.447333 0.083326 3.035623\n5.832992 4.630974 3.035623\n-0.146819 -0.052118 8.707027\nLi Mn P O\n4 2 4 14\ndirect\n0.813483 0.567357 0.949880 Li\n0.432642 0.186516 0.550121 Li\n0.567357 0.813483 0.449879 Li\n0.186516 0.432643 0.050120 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.207227 0.999439 0.191917 P\n0.000561 0.792773 0.308083 P\n0.792773 0.000561 0.808083 P\n0.999439 0.207227 0.691917 P\n0.354759 0.854208 0.347825 O\n0.942639 0.057360 0.250000 O\n0.297038 0.055614 0.629920 O\n0.854208 0.354759 0.847825 O\n0.057360 0.942639 0.750000 O\n0.645241 0.145791 0.652175 O\n0.580311 0.211491 0.940417 O\n0.788509 0.419689 0.559584 O\n0.419689 0.788509 0.059583 O\n0.211491 0.580311 0.440416 O\n0.055614 0.297038 0.129920 O\n0.145791 0.645241 0.152175 O\n0.944386 0.702962 0.870080 O\n0.702962 0.944386 0.370080 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08044465800563862,
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"volume_molar": 7.486066706353441,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 15
},
{
"id": "jvasp-116897",
"created_at": "2022-09-04T14:38:47.694725Z",
"updated_at": "2022-09-04T14:38:47.694748Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.924394 0.000020 -0.000023\n-0.000021 6.358216 0.000738\n0.000047 -0.001065 9.388737\nLi Mn P O\n4 4 4 16\ndirect\n0.018583 0.250012 0.666337 Li\n0.481418 0.249999 0.166337 Li\n0.981415 0.750001 0.333660 Li\n0.518585 0.749989 0.833660 Li\n0.999979 0.500017 0.000010 Mn\n0.499980 0.499978 0.499986 Mn\n0.000013 0.000016 0.999989 Mn\n0.500028 0.999977 0.500014 Mn\n0.478455 0.750004 0.179521 P\n0.021546 0.750005 0.679521 P\n0.521537 0.249997 0.820480 P\n0.978463 0.249995 0.320480 P\n0.151719 0.548530 0.618771 O\n0.348286 0.548531 0.118770 O\n0.651706 0.451471 0.881232 O\n0.848298 0.451469 0.381234 O\n0.651699 0.048520 0.881232 O\n0.848297 0.048521 0.381230 O\n0.789044 0.750002 0.144499 O\n0.583719 0.249999 0.655040 O\n0.210946 0.250001 0.855499 O\n0.289054 0.249998 0.355498 O\n0.083717 0.750002 0.844962 O\n0.416284 0.750000 0.344961 O\n0.348284 0.951480 0.118774 O\n0.916281 0.250000 0.155041 O\n0.710954 0.750000 0.644499 O\n0.151712 0.951481 0.618772 O\n",
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"elements": [
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],
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"density_atomic": 0.09524951673502909,
"volume": 293.96474606681846,
"volume_molar": 6.322489568900133,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-117184",
"created_at": "2022-09-04T14:38:47.151557Z",
"updated_at": "2022-09-04T14:38:47.151575Z",
"structure_string": "Na3 Tb1 V2 O8\n1.0\n5.883443 0.000000 0.000000\n-2.941722 5.095211 0.000000\n-0.000000 -0.000000 6.909142\nTb Na V O\n1 3 2 8\ndirect\n0.000000 0.000000 0.500000 Tb\n0.333333 0.666667 0.652534 Na\n0.666666 0.333333 0.347466 Na\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.207144 V\n0.666666 0.333333 0.792856 V\n0.333333 0.666667 0.966083 O\n0.666666 0.333333 0.033916 O\n0.174167 0.825833 0.302579 O\n0.825833 0.174166 0.697420 O\n0.174166 0.348333 0.302579 O\n0.825833 0.651667 0.697420 O\n0.651667 0.825833 0.302579 O\n0.348333 0.174166 0.697420 O\n",
"nsites": 14,
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"density": 3.670128702129256,
"density_atomic": 0.06759431843305608,
"volume": 207.11799933104274,
"volume_molar": 8.909241042150896,
"formula_full": "Na3 Tb1 V2 O8",
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{
"id": "jvasp-116599",
"created_at": "2022-09-04T14:38:42.380166Z",
"updated_at": "2022-09-04T14:38:42.380191Z",
"structure_string": "Rb3 Dy1 P2 O8\n1.0\n5.738362 -0.000000 0.000000\n-2.869180 4.969568 0.000000\n-0.000000 -0.000000 7.928091\nRb Dy P O\n3 1 2 8\ndirect\n0.333333 0.666667 0.736598 Rb\n0.666666 0.333333 0.263402 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.268190 P\n0.666666 0.333333 0.731810 P\n0.333333 0.666667 0.076596 O\n0.666666 0.333333 0.923404 O\n0.185802 0.814198 0.338029 O\n0.814198 0.185802 0.661971 O\n0.185802 0.371605 0.338029 O\n0.814198 0.628395 0.661971 O\n0.628395 0.814198 0.338029 O\n0.371605 0.185802 0.661971 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.061923119948429306,
"volume": 226.0867994322549,
"volume_molar": 9.725189501135194,
"formula_full": "Rb3 Dy1 P2 O8",
"formula_reduced": "Rb3Dy(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.9084975357142853,
"spacegroup": 164
}
]
}