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{
"id": "jvasp-8213",
"created_at": "2022-09-04T14:38:06.444748Z",
"updated_at": "2022-09-04T14:38:06.444775Z",
"structure_string": "Cr3 S4\n1.0\n3.334826 0.000000 -0.906741\n-0.710527 5.403231 -2.613186\n-0.021889 -0.052052 6.505306\nCr S\n3 4\ndirect\n0.735601 0.718770 0.471200 Cr\n0.264399 0.281230 0.528800 Cr\n0.000000 0.000000 0.000000 Cr\n0.123187 0.447978 0.246374 S\n0.876813 0.552022 0.753626 S\n0.633104 0.978125 0.266208 S\n0.366896 0.021875 0.733792 S\n",
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{
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"updated_at": "2022-09-04T14:38:06.444584Z",
"structure_string": "Li4 V2 B2 P2 O14\n1.0\n0.000000 5.173768 -0.048194\n6.147378 0.000000 0.000000\n0.000000 -0.523144 -8.679864\nLi V B P O\n4 2 2 2 14\ndirect\n0.744056 0.473527 0.193062 Li\n0.744056 0.026473 0.193062 Li\n0.255946 0.526473 0.806937 Li\n0.255946 0.973527 0.806937 Li\n0.204253 0.250000 0.323637 V\n0.795748 0.750000 0.676362 V\n0.256963 0.250000 0.050656 B\n0.743038 0.750000 0.949343 B\n0.289713 0.750000 0.439644 P\n0.710288 0.250000 0.560355 P\n0.540884 0.750000 0.830516 O\n0.799079 0.052560 0.660602 O\n0.799079 0.447440 0.660602 O\n0.154637 0.750000 0.593104 O\n0.415948 0.250000 0.530325 O\n0.584054 0.750000 0.469674 O\n0.019763 0.250000 0.128360 O\n0.200922 0.552561 0.339398 O\n0.200922 0.947440 0.339398 O\n0.459117 0.250000 0.169484 O\n0.980238 0.750000 0.871639 O\n0.715506 0.750000 0.099087 O\n0.845364 0.250000 0.406895 O\n0.284495 0.250000 0.900912 O\n",
"nsites": 24,
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"elements": [
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"density": 2.6283534954696135,
"density_atomic": 0.08688757881667888,
"volume": 276.2189984673963,
"volume_molar": 6.93095703898702,
"formula_full": "Li4 V2 B2 P2 O14",
"formula_reduced": "Li2VBPO7",
"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-40693",
"created_at": "2022-09-04T14:38:06.440892Z",
"updated_at": "2022-09-04T14:38:06.440942Z",
"structure_string": "Co6 Te2 O16\n1.0\n5.657197 0.000003 -0.000110\n-2.828595 4.899271 0.000221\n-0.000164 0.000284 9.080757\nCo Te O\n6 2 16\ndirect\n0.169740 0.830256 0.215997 Co\n0.169753 0.339504 0.216016 Co\n0.660504 0.830249 0.216007 Co\n0.339497 0.169746 0.716007 Co\n0.830262 0.660516 0.715997 Co\n0.830248 0.169751 0.716016 Co\n0.333335 0.666681 0.494836 Te\n0.666666 0.333347 0.994836 Te\n0.842197 0.684427 0.096549 O\n0.666670 0.333351 0.610889 O\n0.514543 0.029078 0.835135 O\n0.514541 0.485463 0.835105 O\n0.684421 0.842239 0.596554 O\n0.315581 0.157820 0.096554 O\n0.485458 0.514536 0.335135 O\n0.999998 0.999985 0.309088 O\n0.157787 0.315598 0.596566 O\n0.000004 0.999987 0.809088 O\n0.970924 0.485460 0.835121 O\n0.333331 0.666682 0.110889 O\n0.029077 0.514538 0.335120 O\n0.157804 0.842229 0.596550 O\n0.485460 0.970922 0.335105 O\n0.842214 0.157812 0.096566 O\n",
"nsites": 24,
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"elements": [
"Co",
"Te",
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],
"chemical_system": "Co-O-Te",
"density": 5.705642924519361,
"density_atomic": 0.09535781472376764,
"volume": 251.6836199479105,
"volume_molar": 6.315309109636087,
"formula_full": "Co6 Te2 O16",
"formula_reduced": "Co3TeO8",
"formula_anonymous": "AB3C8",
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"spacegroup": 186
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{
"id": "jvasp-24263",
"created_at": "2022-09-04T14:38:06.440542Z",
"updated_at": "2022-09-04T14:38:06.440572Z",
"structure_string": "Cd8 Se8 O24\n1.0\n0.000000 5.813967 -0.010624\n12.918994 0.000000 0.000000\n0.000000 -1.675696 -8.460574\nCd Se O\n8 8 24\ndirect\n0.618002 0.758000 0.139430 Cd\n0.177841 0.576290 0.883020 Cd\n0.381998 0.258000 0.360570 Cd\n0.822159 0.076290 0.616979 Cd\n0.381997 0.242000 0.860569 Cd\n0.177841 0.923710 0.383020 Cd\n0.618002 0.742000 0.639429 Cd\n0.822159 0.423710 0.116979 Cd\n0.023320 0.666606 0.466722 Se\n0.582158 0.029206 0.230547 Se\n0.976680 0.166607 0.033277 Se\n0.582157 0.470793 0.730547 Se\n0.417842 0.529206 0.269452 Se\n0.976679 0.333393 0.533277 Se\n0.417842 0.970793 0.769452 Se\n0.023320 0.833393 0.966722 Se\n0.240541 0.761124 0.495460 O\n0.959058 0.641626 0.650522 O\n0.040941 0.141626 0.849477 O\n0.759459 0.261124 0.004540 O\n0.225469 0.241433 0.093709 O\n0.399706 0.419649 0.848915 O\n0.457004 0.907216 0.218727 O\n0.542996 0.092784 0.781272 O\n0.457004 0.592784 0.718726 O\n0.600293 0.919649 0.651084 O\n0.240541 0.738875 -0.004540 O\n0.959058 0.858373 0.150523 O\n0.774531 0.758567 0.906290 O\n0.840079 0.478099 0.866733 O\n0.600294 0.580350 0.151084 O\n0.840079 0.021901 0.366733 O\n0.542996 0.407216 0.281273 O\n0.159921 0.521901 0.133267 O\n0.225468 0.258567 0.593709 O\n0.159921 0.978099 0.633266 O\n0.759459 0.238876 0.504539 O\n0.040942 0.358374 0.349477 O\n0.774531 0.741433 0.406290 O\n0.399706 0.080350 0.348916 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cd-O-Se",
"density": 5.002062509466479,
"density_atomic": 0.06292188914182752,
"volume": 635.7088216127618,
"volume_molar": 9.570820015314453,
"formula_full": "Cd8 Se8 O24",
"formula_reduced": "CdSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-33859",
"created_at": "2022-09-04T14:38:06.440025Z",
"updated_at": "2022-09-04T14:38:06.440067Z",
"structure_string": "Si1 H8\n1.0\n-2.700656 2.700656 3.729819\n2.700656 -2.700656 3.729819\n2.700656 2.700656 -3.729819\nSi H\n1 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.449594 0.449594 0.000000 H\n0.550405 0.550405 0.000000 H\n0.699566 0.199563 0.500003 H\n0.800440 0.300437 0.500003 H\n0.115654 0.341996 0.226343 H\n0.115654 0.889315 0.773661 H\n0.658005 0.884348 0.773661 H\n0.110688 0.884348 0.226345 H\n",
"nsites": 9,
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],
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"density": 0.5516445597979189,
"density_atomic": 0.08270965771037252,
"volume": 108.81437850360395,
"volume_molar": 7.281061156229123,
"formula_full": "Si1 H8",
"formula_reduced": "SiH8",
"formula_anonymous": "AB8",
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"spacegroup": 119
},
{
"id": "jvasp-23047",
"created_at": "2022-09-04T14:38:06.439965Z",
"updated_at": "2022-09-04T14:38:06.439996Z",
"structure_string": "Sr6 Yb2 Rh2 O12\n1.0\n6.772907 0.025505 -0.234436\n-0.243570 6.768574 -0.234436\n0.024512 0.025505 6.776919\nYb Sr Rh O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750001 0.749999 Yb\n0.750000 0.384174 0.115826 Sr\n0.115826 0.750000 0.384173 Sr\n0.384174 0.115827 0.750000 Sr\n0.884174 0.250001 0.615826 Sr\n0.250000 0.615827 0.884173 Sr\n0.615827 0.884174 0.249999 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.499999 Rh\n0.084188 0.286305 0.951489 O\n0.786305 0.584189 0.451489 O\n0.548511 0.213696 0.415812 O\n0.415812 0.548511 0.213695 O\n0.213696 0.415812 0.548510 O\n0.713696 0.048512 0.915812 O\n0.915812 0.713696 0.048510 O\n0.048511 0.915812 0.713695 O\n0.451489 0.786305 0.584187 O\n0.584188 0.451490 0.786304 O\n0.951490 0.084189 0.286304 O\n0.286305 0.951489 0.084187 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07078585126517743,
"volume": 310.7965731397898,
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"formula_full": "Sr6 Yb2 Rh2 O12",
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"spacegroup": 167
},
{
"id": "jvasp-31903",
"created_at": "2022-09-04T14:38:06.437715Z",
"updated_at": "2022-09-04T14:38:06.437745Z",
"structure_string": "Ga2 Cl6\n1.0\n6.866396 0.003417 -0.058558\n-3.453862 4.873990 -3.280167\n0.026978 -0.044666 6.866775\nGa Cl\n2 6\ndirect\n0.161252 0.076722 0.236668 Ga\n0.838749 0.923277 0.763332 Ga\n0.806006 0.612275 0.427887 Cl\n0.240728 0.235971 0.994714 Cl\n0.322806 0.870906 0.204682 Cl\n0.193995 0.387725 0.572112 Cl\n0.759273 0.764028 0.005286 Cl\n0.677195 0.129094 0.795318 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.5549499913169593,
"density_atomic": 0.03495250732678792,
"volume": 228.88200623789666,
"volume_molar": 17.229495737447646,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
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"spacegroup": 12
},
{
"id": "jvasp-37085",
"created_at": "2022-09-04T14:38:06.433322Z",
"updated_at": "2022-09-04T14:38:06.433344Z",
"structure_string": "Sm1 Ni1 C2\n1.0\n-3.731009 0.000000 0.000000\n0.000000 -2.265491 -3.053110\n0.000000 -2.265491 3.053110\nSm Ni C\n1 1 2\ndirect\n0.000000 0.001262 0.998737 Sm\n0.500000 0.387138 0.612862 Ni\n0.500000 0.848187 0.451587 C\n0.500000 0.548413 0.151813 C\n",
"nsites": 4,
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],
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"formula_full": "Sm1 Ni1 C2",
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"spacegroup": 38
},
{
"id": "jvasp-13792",
"created_at": "2022-09-04T14:38:06.430530Z",
"updated_at": "2022-09-04T14:38:06.430546Z",
"structure_string": "S8 Cl8\n1.0\n4.577579 0.000000 1.019962\n2.288789 8.516182 0.509981\n-0.032886 -0.000000 10.929631\nS Cl\n8 8\ndirect\n0.381581 0.355771 0.867534 S\n0.604887 0.644228 0.132466 S\n0.487352 0.144228 0.367534 S\n-0.000884 0.855771 0.632466 S\n0.527470 0.539043 0.816273 S\n0.882787 0.460956 0.183727 S\n0.816514 0.960956 0.316273 S\n0.093744 0.039044 0.683727 S\n0.631252 0.230747 0.000052 Cl\n0.862053 0.769253 -0.000053 Cl\n0.612000 0.269253 0.500052 Cl\n0.381305 0.730747 0.499947 Cl\n0.918466 0.467977 0.670059 Cl\n0.056502 0.532023 0.329941 Cl\n0.136443 0.032023 0.170059 Cl\n0.338525 0.967977 0.829941 Cl\n",
"nsites": 16,
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"volume": 426.3608788774176,
"volume_molar": 16.047532669731996,
"formula_full": "S8 Cl8",
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},
{
"id": "jvasp-36725",
"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.07776863985042445,
"volume": 205.73845743957258,
"volume_molar": 7.743662190289846,
"formula_full": "K2 Ca2 Si2 H2 O8",
"formula_reduced": "KCaSiHO4",
"formula_anonymous": "ABCDE4",
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},
{
"id": "jvasp-37933",
"created_at": "2022-09-04T14:38:06.429078Z",
"updated_at": "2022-09-04T14:38:06.429101Z",
"structure_string": "Ac1 Mg3\n1.0\n-2.725098 2.725098 3.854917\n2.725098 -2.725098 3.854917\n2.725098 2.725098 -3.854917\nAc Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.499999 0.499999 0.000000 Mg\n0.750002 0.250001 0.500000 Mg\n0.250001 0.750002 0.500000 Mg\n",
"nsites": 4,
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],
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"volume": 114.50890798526929,
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"formula_full": "Ac1 Mg3",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-38019",
"created_at": "2022-09-04T14:38:06.425497Z",
"updated_at": "2022-09-04T14:38:06.425525Z",
"structure_string": "Al2 Cu1\n1.0\n0.000000 4.098680 0.000000\n2.897805 -2.049340 2.049340\n0.000000 0.000000 -4.098680\nAl Cu\n2 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.250000 0.500001 0.750000 Cu\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.008328721563757,
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"volume": 48.680741257815434,
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"formula_full": "Al2 Cu1",
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}
]
}