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{
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"results": [
{
"id": "jvasp-52901",
"created_at": "2022-09-04T14:36:12.644952Z",
"updated_at": "2022-09-04T14:36:12.644979Z",
"structure_string": "Ca4 H12 Rh3\n1.0\n-3.642178 3.642178 3.642178\n3.642178 -3.642178 3.642178\n3.642178 3.642178 -3.642178\nCa H Rh\n4 12 3\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.750000 0.250000 H\n0.250000 0.750000 0.500000 H\n0.250000 0.500000 0.750000 H\n0.500000 0.250000 0.750000 H\n0.750000 0.500000 0.250000 H\n0.750000 0.250000 0.500000 H\n0.000000 0.735619 0.735619 H\n0.735619 0.000000 0.735619 H\n0.264382 0.264382 0.000000 H\n0.000000 0.264382 0.264382 H\n0.264382 0.000000 0.264382 H\n0.735619 0.735619 0.000000 H\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
"id": "jvasp-54670",
"created_at": "2022-09-04T14:37:53.395932Z",
"updated_at": "2022-09-04T14:37:53.395953Z",
"structure_string": "Cd2 H4 O4\n1.0\n3.457139 -0.031803 0.000778\n-0.113713 5.747644 -0.066611\n-1.672359 -2.797152 5.152433\nCd H O\n2 4 4\ndirect\n0.170031 0.152508 0.315948 Cd\n0.860577 0.842953 0.696918 Cd\n0.516788 0.717628 0.006466 H\n0.368846 0.322722 0.006436 H\n0.886320 0.376376 0.732603 H\n0.160155 0.650248 0.280237 H\n0.526351 0.887979 0.006409 O\n0.084756 0.315261 0.006420 O\n0.801766 0.396396 0.572994 O\n0.235224 0.829808 0.439815 O\n",
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"density_atomic": 0.0983068240631524,
"volume": 101.72233815198821,
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"formula_full": "Cd2 H4 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 8
},
{
"id": "jvasp-48315",
"created_at": "2022-09-04T14:36:05.843622Z",
"updated_at": "2022-09-04T14:36:05.843651Z",
"structure_string": "Fe8 O9\n1.0\n5.210430 0.032209 -0.016197\n0.875558 5.140936 -0.015582\n1.755237 0.627726 6.455747\nFe O\n8 9\ndirect\n0.896286 0.786688 0.424177 Fe\n0.441701 0.897235 0.205723 Fe\n0.795038 0.549126 0.892206 Fe\n0.322716 0.681642 0.674351 Fe\n0.204963 0.450876 0.107795 Fe\n0.677285 0.318360 0.325649 Fe\n0.558299 0.102767 0.794277 Fe\n0.103714 0.213314 0.575823 Fe\n0.065083 0.120351 0.290258 O\n0.596980 0.235893 0.058460 O\n0.279068 0.555768 0.390785 O\n0.817720 0.660981 0.172789 O\n0.720933 0.444234 0.609215 O\n0.934917 0.879651 0.709742 O\n0.182280 0.339021 0.827211 O\n0.403020 0.764109 0.941541 O\n0.500000 0.000001 0.500000 O\n",
"nsites": 17,
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"elements": [
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"density": 5.672580763833398,
"density_atomic": 0.0983045002695421,
"volume": 172.93206265621134,
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"formula_full": "Fe8 O9",
"formula_reduced": "Fe8O9",
"formula_anonymous": "A8B9",
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"spacegroup": 2
},
{
"id": "jvasp-116845",
"created_at": "2022-09-04T14:38:45.322174Z",
"updated_at": "2022-09-04T14:38:45.322190Z",
"structure_string": "Li2 Ti1 V3 O8\n1.0\n5.102189 0.051601 2.962165\n1.729826 4.800281 2.962165\n0.072660 0.051601 5.899277\nLi Ti V O\n2 1 3 8\ndirect\n0.874148 0.874146 0.874145 Li\n0.125854 0.125853 0.125853 Li\n0.500001 0.500000 0.499999 Ti\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500001 0.500000 -0.000001 V\n0.739176 0.739175 0.739174 O\n0.739258 0.739257 0.280993 O\n0.739258 0.280994 0.739257 O\n0.280995 0.739257 0.739257 O\n0.719006 0.260742 0.260742 O\n0.260743 0.719005 0.260741 O\n0.260743 0.260742 0.719005 O\n0.260825 0.260825 0.260824 O\n",
"nsites": 14,
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"O"
],
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"density_atomic": 0.0983003592982676,
"volume": 142.42063915067226,
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"formula_full": "Li2 Ti1 V3 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-87186",
"created_at": "2022-09-04T14:36:09.796599Z",
"updated_at": "2022-09-04T14:36:09.796620Z",
"structure_string": "Tm4 Fe4 O12\n1.0\n5.055213 0.000000 0.000000\n0.000000 5.515089 0.000000\n0.000000 0.000000 7.297761\nTm Fe O\n4 4 12\ndirect\n0.974885 0.079908 0.250000 Tm\n0.525114 0.579908 0.250000 Tm\n0.025114 0.920091 0.750001 Tm\n0.474885 0.420091 0.750001 Tm\n0.000000 0.500000 0.000000 Fe\n0.500001 0.000000 0.000000 Fe\n0.500001 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.389753 0.965535 0.250000 O\n0.889754 0.534465 0.750001 O\n0.685486 0.305033 0.446285 O\n0.685486 0.305033 0.053716 O\n0.185487 0.194967 0.946285 O\n0.814513 0.805033 0.446285 O\n0.314514 0.694968 0.553715 O\n0.314514 0.694968 0.946285 O\n0.814513 0.805033 0.053716 O\n0.185487 0.194967 0.553715 O\n0.110245 0.465535 0.250000 O\n0.610245 0.034466 0.750001 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.9050398973796,
"density_atomic": 0.09829883595193678,
"volume": 203.46120893821166,
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"formula_full": "Tm4 Fe4 O12",
"formula_reduced": "TmFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-12922",
"created_at": "2022-09-04T14:37:08.690948Z",
"updated_at": "2022-09-04T14:37:08.690968Z",
"structure_string": "Cd2 H4 O4\n1.0\n3.310701 0.114443 -0.987603\n-0.798034 5.029592 -2.669695\n-0.054937 -0.090852 6.143742\nCd H O\n2 4 4\ndirect\n0.849786 0.875410 0.690495 Cd\n0.159267 0.184921 0.309503 Cd\n0.149414 0.651470 0.273850 H\n0.875530 0.377624 0.726144 H\n0.358154 0.705344 0.000001 H\n0.505890 0.310228 -0.000003 H\n0.790997 0.198037 0.566600 O\n0.224419 0.631437 0.433404 O\n0.074039 0.712652 0.000009 O\n0.515504 0.139875 -0.000000 O\n",
"nsites": 10,
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"elements": [
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"H",
"O"
],
"chemical_system": "Cd-H-O",
"density": 4.780083550292653,
"density_atomic": 0.09829674683556476,
"volume": 101.7327665657995,
"volume_molar": 6.126490401634664,
"formula_full": "Cd2 H4 O4",
"formula_reduced": "Cd(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 8
},
{
"id": "jvasp-44713",
"created_at": "2022-09-04T14:38:07.131549Z",
"updated_at": "2022-09-04T14:38:07.131579Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n0.000000 4.704613 -0.002980\n5.953619 0.000000 0.000000\n0.000000 -0.029162 -10.169849\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.516372 0.250000 0.226101 Mn\n0.483628 0.750000 0.773899 Mn\n0.983610 0.250000 0.723067 Fe\n0.016390 0.750000 0.276933 Fe\n0.077963 0.250000 0.414955 P\n0.411478 0.250000 0.899202 P\n0.588522 0.750000 0.100798 P\n0.922037 0.750000 0.585045 P\n0.214275 0.457928 0.342665 O\n0.246596 0.750000 0.587841 O\n0.261842 0.750000 0.104934 O\n0.267104 0.044260 0.828894 O\n0.267104 0.455741 0.828894 O\n0.295401 0.250000 0.041779 O\n0.704599 0.750000 0.958222 O\n0.785725 0.957928 0.657335 O\n0.732896 0.955741 0.171106 O\n0.738158 0.250000 0.895066 O\n0.753403 0.250000 0.412159 O\n0.785725 0.542072 0.657335 O\n0.214275 0.042072 0.342665 O\n0.791249 0.750000 0.443899 O\n0.732896 0.544260 0.171106 O\n0.208751 0.250000 0.556101 O\n",
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],
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"density_atomic": 0.09829644127328455,
"volume": 284.852631868474,
"volume_molar": 6.126509446315759,
"formula_full": "Li4 Mn2 Fe2 P4 O16",
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"spacegroup": 11
},
{
"id": "jvasp-30522",
"created_at": "2022-09-04T14:37:10.860550Z",
"updated_at": "2022-09-04T14:37:10.860566Z",
"structure_string": "Mg2 Ti8 O18\n1.0\n4.738585 -0.000000 0.000000\n0.000000 7.753473 0.000000\n0.000000 -0.000000 7.753473\nMg Ti O\n2 8 18\ndirect\n0.280110 0.250000 0.250000 Mg\n0.719890 0.750000 0.749999 Mg\n0.275215 0.638547 0.058234 Ti\n0.724785 0.138549 0.558235 Ti\n0.724785 0.941766 0.138548 Ti\n0.275215 0.441766 0.638547 Ti\n0.724785 0.361451 0.941766 Ti\n0.275215 0.861451 0.441766 Ti\n0.724785 0.558235 0.361452 Ti\n0.275215 0.058234 0.861451 Ti\n0.078266 0.209336 0.508241 O\n0.431144 0.853187 0.954354 O\n0.431144 0.545645 0.853187 O\n0.568854 0.454354 0.146813 O\n0.568854 0.353187 0.454354 O\n0.568854 0.146812 0.045646 O\n0.568854 0.045645 0.353187 O\n0.078266 -0.008242 0.209336 O\n-0.078265 0.491758 0.709336 O\n0.078266 0.290664 -0.008242 O\n-0.078265 0.790664 0.491757 O\n-0.078265 0.008242 0.790664 O\n0.431144 0.646812 0.545645 O\n-0.078265 0.709337 0.008242 O\n0.499998 0.250001 0.750000 O\n0.499998 0.750000 0.250000 O\n0.078266 0.508241 0.290664 O\n0.431144 0.954353 0.646812 O\n",
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"elements": [
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"density": 4.194304042943278,
"density_atomic": 0.09829168908984165,
"volume": 284.8664038564556,
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"formula_full": "Mg2 Ti8 O18",
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"formula_anonymous": "AB4C9",
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"spacegroup": 85
},
{
"id": "jvasp-36381",
"created_at": "2022-09-04T14:37:16.992610Z",
"updated_at": "2022-09-04T14:37:16.992633Z",
"structure_string": "Rh1 N1\n1.0\n2.166878 2.166878 0.000000\n2.166878 -0.000000 -2.166878\n0.000000 2.166878 -2.166878\nRh N\n1 1\ndirect\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 N\n",
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"volume": 20.348545728770137,
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"spacegroup": 225
},
{
"id": "jvasp-46456",
"created_at": "2022-09-04T14:38:12.786772Z",
"updated_at": "2022-09-04T14:38:12.786804Z",
"structure_string": "Li6 V2 B2 P2 O14\n1.0\n0.000000 5.007745 0.024967\n6.334768 0.000000 0.000000\n0.000000 -0.858802 -8.343326\nLi V B P O\n6 2 2 2 14\ndirect\n0.227596 0.750000 0.095088 Li\n0.734365 -0.003387 0.243168 Li\n0.734365 0.503387 0.243168 Li\n0.265637 0.496613 0.756832 Li\n0.265637 0.003387 0.756832 Li\n0.772406 0.250000 0.904912 Li\n0.210352 0.250000 0.316774 V\n0.789650 0.750000 0.683226 V\n0.696240 0.750000 0.962397 B\n0.303761 0.250000 0.037603 B\n0.266214 0.750000 0.418625 P\n0.733787 0.250000 0.581375 P\n0.504817 0.750000 0.824660 O\n0.830378 0.061186 0.691919 O\n0.830378 0.438814 0.691919 O\n0.424919 0.250000 0.544389 O\n0.136687 0.750000 0.576204 O\n0.863314 0.250000 0.423796 O\n0.621194 0.750000 0.112554 O\n0.169624 0.561186 0.308081 O\n0.169624 0.938814 0.308081 O\n0.495185 0.250000 0.175340 O\n0.043110 0.250000 0.080390 O\n0.956892 0.750000 0.919610 O\n0.575083 0.750000 0.455611 O\n0.378808 0.250000 0.887446 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.8315433549979834,
"density_atomic": 0.09828429963611121,
"volume": 264.53869128907326,
"volume_molar": 6.127266290034557,
"formula_full": "Li6 V2 B2 P2 O14",
"formula_reduced": "Li3VBPO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-112554",
"created_at": "2022-09-04T14:38:42.173594Z",
"updated_at": "2022-09-04T14:38:42.173604Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.645623 0.006918 0.006006\n-2.326351 4.021189 0.006006\n0.011625 0.020190 14.149572\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.110851 0.119690 0.362721 Na\n0.119689 0.110851 0.862721 Na\n0.114577 0.096296 0.611792 Ca\n0.096296 0.114578 0.111793 Ca\n0.740945 0.421396 0.474075 Be\n0.421395 0.740946 0.974075 Be\n0.792115 0.428663 0.249035 Be\n0.428662 0.792116 0.749035 Be\n0.771765 0.408249 0.000555 B\n0.408248 0.771765 0.500555 B\n0.475678 0.780417 0.222804 B\n0.780416 0.475679 0.722804 B\n0.747942 0.755679 0.731701 O\n0.089778 0.525450 0.695494 O\n0.525450 0.089779 0.195494 O\n0.505359 0.167635 0.735857 O\n0.167634 0.505360 0.235857 O\n0.755678 0.747944 0.231701 O\n0.444103 0.495356 0.495572 O\n0.099977 0.742468 0.485732 O\n0.079870 0.671758 0.025186 O\n0.671757 0.079871 0.525186 O\n0.495354 0.444104 0.995572 O\n0.742466 0.099978 0.985732 O\n0.698875 0.311705 0.361076 F\n0.311704 0.698876 0.861076 F\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.7330115023065726,
"density_atomic": 0.09827871243413863,
"volume": 264.5537304675605,
"volume_molar": 6.127614628687501,
"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
"formula_reduced": "NaCaBe2B2O6F",
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},
{
"id": "jvasp-116906",
"created_at": "2022-09-04T14:38:47.742625Z",
"updated_at": "2022-09-04T14:38:47.742656Z",
"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n4.687853 -0.009043 0.003367\n0.009010 10.191387 -0.001666\n0.003931 -0.000766 5.963939\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.002107 0.002179 -0.001042 Li\n0.001831 0.002420 0.500957 Li\n0.499970 0.495899 0.001766 Li\n0.499855 0.495611 0.498018 Li\n0.514178 0.775239 0.250142 V\n0.482869 0.226455 0.750381 V\n0.979615 0.272376 0.249557 Fe\n0.028400 0.720709 0.750185 Fe\n0.078211 0.587619 0.250005 P\n0.916351 0.404755 0.749949 P\n0.584475 0.910349 0.750069 P\n0.418837 0.097465 0.250090 P\n0.778151 0.332297 0.957732 O\n0.778353 0.332054 0.542618 O\n0.721545 0.840573 0.958144 O\n0.720826 0.839566 0.542399 O\n0.278120 0.169308 0.456296 O\n0.278191 0.167696 0.042603 O\n0.789675 0.544845 0.749798 O\n0.295290 0.955914 0.251150 O\n0.751426 0.593131 0.249955 O\n0.243613 0.404129 0.750017 O\n0.257817 0.909839 0.750687 O\n0.746405 0.099856 0.249484 O\n0.220726 0.660901 0.045631 O\n0.712837 0.051657 0.748935 O\n0.199886 0.446174 0.250191 O\n0.220427 0.660984 0.454284 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0982691126158959,
"volume": 284.9318494351678,
"volume_molar": 6.128213229663238,
"formula_full": "Li4 V2 Fe2 P4 O16",
"formula_reduced": "Li2VFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 6
}
]
}