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{
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{
"id": "jvasp-119343",
"created_at": "2022-09-04T14:38:50.601656Z",
"updated_at": "2022-09-04T14:38:50.601674Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.815296 0.008139 1.468094\n0.881744 4.983345 2.899358\n-0.004094 0.021423 5.832403\nLi Cr Ni O\n4 3 1 8\ndirect\n-0.002063 0.502475 0.502476 Li\n0.002062 0.997526 0.997527 Li\n0.000000 0.992203 0.507797 Li\n0.000002 0.507799 0.992201 Li\n0.499999 0.249998 0.249998 Cr\n0.500000 0.249997 0.750003 Cr\n0.499999 0.750004 0.249997 Cr\n0.500001 0.750000 0.749999 Ni\n0.270499 0.615048 0.615047 O\n0.729500 0.884953 0.884951 O\n0.273564 0.121190 0.121191 O\n0.726439 0.378809 0.378809 O\n0.726736 0.365198 0.885601 O\n0.726736 0.885603 0.365198 O\n0.273266 0.134800 0.614398 O\n0.273265 0.614397 0.134801 O\n",
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"elements": [
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"formula_full": "Li4 Cr3 Ni1 O8",
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{
"id": "jvasp-115940",
"created_at": "2022-09-04T14:38:41.227179Z",
"updated_at": "2022-09-04T14:38:41.227201Z",
"structure_string": "Cr1 H2 O2\n1.0\n2.774159 -1.712874 0.073837\n2.774159 1.712874 0.073837\n-0.113043 0.000000 4.589364\nCr H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.322847 0.322847 0.566399 H\n0.677154 0.677154 0.433600 H\n0.328776 0.328776 0.780294 O\n0.671225 0.671225 0.219706 O\n",
"nsites": 5,
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"H",
"O"
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"volume": 43.64393428717572,
"volume_molar": 5.256598311951249,
"formula_full": "Cr1 H2 O2",
"formula_reduced": "Cr(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-120711",
"created_at": "2022-09-04T14:38:48.355469Z",
"updated_at": "2022-09-04T14:38:48.355502Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.937408 -0.042778 0.234938\n0.219345 4.847777 1.049956\n-0.198094 -0.069794 9.769913\nLi Mn Co O\n4 3 1 8\ndirect\n0.016073 0.756424 0.751114 Li\n0.485764 0.752037 0.246970 Li\n0.514236 0.247964 0.753030 Li\n0.983928 0.243577 0.248887 Li\n0.500001 0.000000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n-0.000000 0.500001 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.519155 0.869916 0.893348 O\n0.948089 0.857892 0.377197 O\n0.022756 0.376158 0.892545 O\n0.447676 0.357656 0.377526 O\n0.552324 0.642346 0.622474 O\n-0.022756 0.623843 0.107455 O\n0.051911 0.142109 0.622804 O\n0.480845 0.130085 0.106652 O\n",
"nsites": 16,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.512269359671781,
"density_atomic": 0.11456359916808438,
"volume": 139.66041671338613,
"volume_molar": 5.256591800301673,
"formula_full": "Li4 Mn3 Co1 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 2
},
{
"id": "jvasp-113215",
"created_at": "2022-09-04T14:38:42.707974Z",
"updated_at": "2022-09-04T14:38:42.707996Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.824914 -0.004284 -1.459685\n-0.877193 4.964589 -0.003473\n-0.009044 0.005256 5.833576\nLi Cr Ni O\n4 3 1 8\ndirect\n0.496462 0.747731 0.871233 Li\n0.503539 0.252271 0.128769 Li\n0.501733 0.742112 0.378578 Li\n0.498268 0.257890 0.621424 Li\n0.000000 0.500000 0.000000 Cr\n0.000481 -0.000313 0.253175 Cr\n-0.000480 0.000314 0.746826 Cr\n0.000001 0.500000 0.500001 Ni\n0.223917 0.869873 0.055571 O\n0.776084 0.130129 0.944431 O\n0.229764 0.365217 0.297191 O\n0.773253 0.635859 0.182447 O\n0.230463 0.888304 0.558607 O\n0.769538 0.111698 0.441395 O\n0.226748 0.364142 0.817555 O\n0.770237 0.634784 0.702811 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"Ni",
"O"
],
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"density": 4.404645902806147,
"density_atomic": 0.11456790061279952,
"volume": 139.65517317171194,
"volume_molar": 5.256394441888906,
"formula_full": "Li4 Cr3 Ni1 O8",
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"spacegroup": 2
},
{
"id": "jvasp-115069",
"created_at": "2022-09-04T14:38:42.658298Z",
"updated_at": "2022-09-04T14:38:42.658324Z",
"structure_string": "Mg1 H2 O2\n1.0\n3.377028 0.000000 -0.000000\n-1.688514 2.924592 -0.000000\n-0.000000 0.000000 4.418551\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.968399 Mg\n0.333334 0.666666 0.020259 H\n0.666667 0.333333 0.427667 H\n0.333334 0.666666 0.796048 O\n0.666667 0.333333 0.207091 O\n",
"nsites": 5,
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"elements": [
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"H",
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],
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"density": 2.2191385021405767,
"density_atomic": 0.11457508366339128,
"volume": 43.639505555059756,
"volume_molar": 5.256064902987436,
"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-47887",
"created_at": "2022-09-04T14:36:48.369546Z",
"updated_at": "2022-09-04T14:36:48.369564Z",
"structure_string": "Li3 Mn1 Co3 O8\n1.0\n5.653947 -0.000513 -0.037638\n2.826529 4.896718 -0.037638\n-0.031457 -3.282983 4.741180\nLi Mn Co O\n3 1 3 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.238926 0.016905 0.777978 O\n0.240433 0.521249 0.784304 O\n0.266818 0.476881 0.210061 O\n0.736944 0.024739 0.784304 O\n0.263056 0.975262 0.215695 O\n0.733182 0.523120 0.789938 O\n0.759567 0.478752 0.215695 O\n0.761074 0.983096 0.222021 O\n",
"nsites": 15,
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"elements": [
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"Mn",
"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.827008815179589,
"density_atomic": 0.11457816798451587,
"volume": 130.91499247943207,
"volume_molar": 5.255923415369875,
"formula_full": "Li3 Mn1 Co3 O8",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.8230091960919546,
"spacegroup": 12
},
{
"id": "jvasp-46721",
"created_at": "2022-09-04T14:38:31.111658Z",
"updated_at": "2022-09-04T14:38:31.111685Z",
"structure_string": "Li8 Cr3 Sb1 O12\n1.0\n4.958603 0.022351 0.010755\n-0.026547 4.977815 0.008882\n-0.018326 -0.015356 8.484632\nLi Cr Sb O\n8 3 1 12\ndirect\n0.500104 -0.001309 0.073520 Li\n0.500041 0.499756 0.249452 Li\n0.500031 0.499329 0.934431 Li\n0.000054 0.500211 0.280981 Li\n0.000009 0.500296 0.577261 Li\n0.499964 0.999880 0.764818 Li\n-0.000037 0.000189 0.739697 Li\n0.000043 0.000392 0.444781 Li\n0.499981 0.500006 0.598231 Cr\n0.500017 0.999992 0.426051 Cr\n-0.000022 0.500137 0.901917 Cr\n0.000038 0.000200 0.099396 Sb\n0.251459 0.845324 0.259853 O\n0.224777 0.826513 0.925544 O\n0.281736 0.824536 0.582313 O\n0.716711 0.675534 0.435031 O\n0.776892 0.667107 0.080158 O\n0.750352 0.643899 0.754779 O\n0.249544 0.356173 0.754777 O\n0.223010 0.333247 0.080166 O\n0.283262 0.324492 0.435020 O\n0.718178 0.175498 0.582357 O\n0.775155 0.173638 0.925569 O\n0.748721 0.154779 0.259974 O\n",
"nsites": 24,
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"elements": [
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"Cr",
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],
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"density": 4.164721557974982,
"density_atomic": 0.11459515645751472,
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"formula_full": "Li8 Cr3 Sb1 O12",
"formula_reduced": "Li8Cr3SbO12",
"formula_anonymous": "AB3C8D12",
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},
{
"id": "jvasp-112043",
"created_at": "2022-09-04T14:38:43.383871Z",
"updated_at": "2022-09-04T14:38:43.383896Z",
"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
"nsites": 41,
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"elements": [
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],
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"density": 1.7684032093635584,
"density_atomic": 0.11459885331121891,
"volume": 357.76972295399236,
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"formula_full": "Sn1 H22 C12 O6",
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"formula_anonymous": "AB6C12D22",
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},
{
"id": "jvasp-51707",
"created_at": "2022-09-04T14:37:54.246343Z",
"updated_at": "2022-09-04T14:37:54.246376Z",
"structure_string": "Li8 H12 Os2\n1.0\n4.076941 2.353823 3.333973\n-4.076941 2.353823 3.333973\n-0.000000 -4.707646 3.333973\nLi H Os\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.750000 Li\n0.638133 0.861865 0.250000 Li\n0.861865 0.249999 0.638134 Li\n0.249999 0.638133 0.861866 Li\n0.138134 0.749999 0.361866 Li\n0.749999 0.361865 0.138134 Li\n0.361865 0.138134 0.750000 Li\n0.292509 0.953809 0.055563 H\n0.055562 0.292509 0.953810 H\n0.953809 0.055562 0.292509 H\n0.555562 0.453808 0.792510 H\n0.792508 0.555562 0.453810 H\n0.453808 0.792508 0.555563 H\n0.444437 0.546190 0.207491 H\n0.944436 0.707490 0.046191 H\n0.046190 0.944436 0.707491 H\n0.499999 0.499999 0.500000 H\n0.207490 0.444436 0.546191 H\n0.546190 0.207490 0.444437 H\n0.707490 0.046190 0.944437 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 22,
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],
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"spacegroup": 1
},
{
"id": "jvasp-119266",
"created_at": "2022-09-04T14:38:52.249777Z",
"updated_at": "2022-09-04T14:38:52.249797Z",
"structure_string": "Li2 V6 O8\n1.0\n3.694538 0.038488 -1.887553\n2.168875 7.156637 -0.330411\n-0.111133 -0.131108 5.339443\nLi V O\n2 6 8\ndirect\n-0.000023 0.000029 -0.000018 Li\n0.500024 0.499973 0.500021 Li\n0.749979 0.749981 0.249975 V\n0.689999 0.103344 0.396666 V\n0.810022 0.396672 0.103349 V\n0.250004 0.249997 0.750008 V\n0.190002 0.603348 0.896670 V\n0.310008 0.896662 0.603332 V\n0.499994 -0.000003 0.000002 O\n0.000008 0.499998 0.500011 O\n0.750007 0.249996 0.750014 O\n0.249987 0.750002 0.249996 O\n0.634793 0.634788 0.854552 O\n0.134795 0.134799 0.354575 O\n0.365220 0.365213 0.145441 O\n0.865200 0.865204 0.645415 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 139.60851740203933,
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"formula_full": "Li2 V6 O8",
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"spacegroup": 12
},
{
"id": "jvasp-59130",
"created_at": "2022-09-04T14:38:13.567798Z",
"updated_at": "2022-09-04T14:38:13.567809Z",
"structure_string": "Li6 Al2 H12\n1.0\n5.588140 -0.003682 -0.142466\n-0.146051 5.586233 -0.142466\n-0.003589 -0.003682 5.589955\nLi Al H\n6 2 12\ndirect\n0.433931 0.940599 0.251498 Li\n0.566069 0.059401 0.748500 Li\n0.940599 0.251499 0.433929 Li\n0.251499 0.433931 0.940598 Li\n0.059400 0.748501 0.566068 Li\n0.748501 0.566069 0.059400 Li\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Al\n0.049011 0.704155 0.909362 H\n0.295844 0.090636 0.950988 H\n0.090636 0.950989 0.295844 H\n0.572903 0.431978 0.796260 H\n0.431977 0.796261 0.572902 H\n0.796261 0.572903 0.431976 H\n0.427097 0.568022 0.203738 H\n0.568022 0.203739 0.427096 H\n0.203739 0.427097 0.568022 H\n0.909364 0.049011 0.704154 H\n0.704155 0.909363 0.049010 H\n0.950989 0.295845 0.090635 H\n",
"nsites": 20,
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"elements": [
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],
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"density": 1.0249668427861545,
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"formula_full": "Li6 Al2 H12",
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},
{
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"created_at": "2022-09-04T14:36:07.067498Z",
"updated_at": "2022-09-04T14:36:07.067529Z",
"structure_string": "Al4 O6\n1.0\n4.253256 -0.001134 2.943007\n1.541859 3.963944 2.943007\n-0.001659 -0.001135 5.172182\nAl O\n4 6\ndirect\n0.647737 0.647737 0.647736 Al\n0.852264 0.852265 0.852263 Al\n0.147736 0.147737 0.147736 Al\n0.352264 0.352264 0.352263 Al\n0.443929 0.056072 0.749999 O\n0.943930 0.250002 0.556070 O\n0.056071 0.750000 0.443929 O\n0.750001 0.443930 0.056071 O\n0.250000 0.556072 0.943929 O\n0.556072 0.943929 0.250000 O\n",
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}
]
}