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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3624",
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"results": [
{
"id": "jvasp-9860",
"created_at": "2022-09-04T14:38:13.856779Z",
"updated_at": "2022-09-04T14:38:13.856801Z",
"structure_string": "Zn2 Mo4 O10\n1.0\n3.812866 0.002066 0.000496\n-0.004715 6.871586 0.001211\n-0.000607 -0.002137 11.421099\nZn Mo O\n2 4 10\ndirect\n0.751045 0.863394 0.249450 Zn\n0.252901 0.136918 0.749446 Zn\n0.251692 0.371140 0.086211 Mo\n0.751775 0.629170 0.912607 Mo\n0.751740 0.629176 0.586215 Mo\n0.251724 0.371149 0.412603 Mo\n0.751756 0.610487 0.749410 O\n0.251705 0.389833 0.249408 O\n0.751719 0.465653 0.064870 O\n0.251739 0.534659 0.933948 O\n0.751741 0.465659 0.433952 O\n0.251720 0.534664 0.564868 O\n0.251666 0.132806 0.442285 O\n0.751801 0.867519 0.556532 O\n0.751784 0.867506 0.942314 O\n0.251682 0.132805 0.056505 O\n",
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"volume": 299.2379037375464,
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"formula_full": "Zn2 Mo4 O10",
"formula_reduced": "ZnMo2O5",
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"spacegroup": 59
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{
"id": "jvasp-14104",
"created_at": "2022-09-04T14:37:29.323192Z",
"updated_at": "2022-09-04T14:37:29.323205Z",
"structure_string": "K4 In4 Br16\n1.0\n7.894724 0.000000 0.000000\n0.000000 10.357366 0.000000\n0.000000 0.000000 10.275942\nK In Br\n4 4 16\ndirect\n0.823154 0.250000 0.250000 K\n0.676845 0.250000 0.750000 K\n0.176845 0.750000 0.750000 K\n0.323155 0.750000 0.250000 K\n0.250000 0.321145 0.500000 In\n0.250000 0.178855 0.000000 In\n0.750000 0.678855 0.500000 In\n0.750000 0.821145 0.000000 In\n0.993881 0.178233 0.545163 Br\n0.993881 0.321767 0.954837 Br\n0.493881 0.678233 0.954837 Br\n0.493881 0.821767 0.545163 Br\n0.006119 0.821767 0.454837 Br\n0.006119 0.678233 0.045163 Br\n0.151907 0.044331 0.192991 Br\n0.848092 0.955669 0.807009 Br\n0.348093 0.455669 0.692991 Br\n0.348093 0.044331 0.807009 Br\n0.506118 0.178233 0.454837 Br\n0.848092 0.544332 0.692991 Br\n0.651907 0.544332 0.307009 Br\n0.651907 0.955669 0.192991 Br\n0.151907 0.455669 0.307009 Br\n0.506118 0.321767 0.045163 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"In",
"Br"
],
"chemical_system": "Br-In-K",
"density": 3.7432667574219844,
"density_atomic": 0.028562967286346674,
"volume": 840.2488354727834,
"volume_molar": 21.08373650267993,
"formula_full": "K4 In4 Br16",
"formula_reduced": "KInBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 52
},
{
"id": "jvasp-30246",
"created_at": "2022-09-04T14:38:01.635722Z",
"updated_at": "2022-09-04T14:38:01.635740Z",
"structure_string": "Mn6 O2 F12\n1.0\n7.409670 0.582232 -0.007945\n-0.336759 4.915507 0.375669\n3.186600 -1.228719 7.027403\nMn O F\n6 2 12\ndirect\n0.269497 0.455859 0.074990 Mn\n0.146690 0.959064 0.789406 Mn\n0.482255 0.712061 0.362184 Mn\n0.517745 0.287939 0.637815 Mn\n0.853310 0.040936 0.210593 Mn\n0.730503 0.544140 0.925009 Mn\n0.683882 0.796665 0.140342 O\n0.316118 0.203335 0.859657 O\n0.937440 0.739895 0.758395 F\n0.663396 0.386319 0.380114 F\n0.679973 0.914014 0.468278 F\n0.473018 0.666159 0.897103 F\n0.526983 0.333841 0.102896 F\n0.255545 0.710180 0.288614 F\n0.336604 0.613681 0.619885 F\n0.062560 0.260105 0.241604 F\n0.744455 0.289819 0.711385 F\n0.080974 0.765452 0.031546 F\n0.320027 0.085986 0.531721 F\n0.919026 0.234548 -0.031547 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 3.743035025050037,
"density_atomic": 0.0764612668083784,
"volume": 261.57034580819237,
"volume_molar": 7.876067205494051,
"formula_full": "Mn6 O2 F12",
"formula_reduced": "Mn3OF6",
"formula_anonymous": "AB3C6",
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"spacegroup": 2
},
{
"id": "jvasp-115523",
"created_at": "2022-09-04T14:38:46.078888Z",
"updated_at": "2022-09-04T14:38:46.078909Z",
"structure_string": "Ba1 Be1 Te1\n1.0\n0.000000 3.931481 3.931481\n3.931481 -0.000000 3.931481\n3.931481 3.931481 -0.000000\nBa Be Te\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Be\n0.499999 0.499999 0.499999 Te\n",
"nsites": 3,
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"elements": [
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"Be",
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],
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"density": 3.7428697395122197,
"density_atomic": 0.024684407970682155,
"volume": 121.5342091073491,
"volume_molar": 24.396537146657675,
"formula_full": "Ba1 Be1 Te1",
"formula_reduced": "BaBeTe",
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{
"id": "jvasp-117437",
"created_at": "2022-09-04T14:38:26.557026Z",
"updated_at": "2022-09-04T14:38:26.557046Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.336577 0.012699 0.575717\n-1.257972 5.889238 -1.489277\n-0.035470 -0.023436 9.081281\nLi Co P O\n4 4 4 16\ndirect\n0.636028 0.006646 0.240885 Li\n0.363979 0.993337 0.759110 Li\n0.189555 0.156466 0.423581 Li\n0.810466 0.843540 0.576410 Li\n0.850005 0.534820 0.277993 Co\n0.149995 0.465174 0.722006 Co\n0.278285 0.340808 0.093169 Co\n0.721715 0.659194 0.906829 Co\n0.679384 0.318748 0.573307 P\n0.320617 0.681252 0.426694 P\n0.804320 0.191116 0.948706 P\n0.195676 0.808886 0.051295 P\n0.800021 0.562270 0.668175 O\n0.199976 0.437733 0.331823 O\n0.404811 0.233073 0.636809 O\n0.595194 0.766922 0.363195 O\n0.872479 0.172943 0.587472 O\n0.127530 0.827063 0.412528 O\n0.693736 0.950189 0.859266 O\n0.608401 0.335175 0.936530 O\n0.151932 0.792065 0.881382 O\n0.848062 0.207933 0.118619 O\n0.077491 0.288013 0.886408 O\n0.922507 0.711991 0.113595 O\n0.654667 0.316943 0.404991 O\n0.391598 0.664832 0.063473 O\n0.306259 0.049815 0.140734 O\n0.345324 0.683050 0.595009 O\n",
"nsites": 28,
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"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.7419847268834756,
"density_atomic": 0.09807128914599104,
"volume": 285.50659671984727,
"volume_molar": 6.140574690555267,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4266572,
"spacegroup": 2
},
{
"id": "jvasp-120350",
"created_at": "2022-09-04T14:38:48.241356Z",
"updated_at": "2022-09-04T14:38:48.241381Z",
"structure_string": "Na1 Zn1 Se1\n1.0\n3.046255 0.000000 0.000000\n-0.000000 3.046255 -0.000000\n0.000000 0.000000 8.003422\nNa Zn Se\n1 1 1\ndirect\n0.000000 0.000000 -0.099065 Na\n0.000000 0.000000 0.551224 Zn\n0.000000 0.000000 0.241645 Se\n",
"nsites": 3,
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"elements": [
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"Se"
],
"chemical_system": "Na-Se-Zn",
"density": 3.7418755917176534,
"density_atomic": 0.04039364347227943,
"volume": 74.26911122931463,
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"formula_full": "Na1 Zn1 Se1",
"formula_reduced": "NaZnSe",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-2430",
"created_at": "2022-09-04T14:36:46.080751Z",
"updated_at": "2022-09-04T14:36:46.080781Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n5.321339 0.000358 -0.001277\n-0.000360 5.321458 -0.002544\n-2.659569 -2.658496 5.222711\nZn Ga S\n1 2 4\ndirect\n0.249930 0.749990 0.499990 Zn\n0.000030 -0.000016 0.000000 Ga\n0.750001 0.250026 0.500011 Ga\n0.627413 0.145273 0.763960 S\n0.854653 0.863437 0.235997 S\n0.136645 0.618651 0.764023 S\n0.381328 0.372640 0.236018 S\n",
"nsites": 7,
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"elements": [
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"S"
],
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"density": 3.7415754444050817,
"density_atomic": 0.04734883088034926,
"volume": 147.8389195646464,
"volume_molar": 12.718668334637409,
"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-51436",
"created_at": "2022-09-04T14:37:13.668054Z",
"updated_at": "2022-09-04T14:37:13.668082Z",
"structure_string": "Ti2 Zn2 O6\n1.0\n5.521779 -0.064338 -0.066075\n2.036437 5.149339 -0.022077\n2.469572 1.540398 4.982818\nTi Zn O\n2 2 6\ndirect\n0.245465 0.095866 0.918409 Ti\n0.754534 0.904131 0.081594 Ti\n0.553940 0.413860 0.259165 Zn\n0.446059 0.586141 0.740836 Zn\n0.289137 0.358944 0.608702 O\n0.105436 0.853689 0.843900 O\n0.548564 0.773225 0.956920 O\n0.710865 0.641057 0.391297 O\n0.894565 0.146310 0.156101 O\n0.451436 0.226774 0.043081 O\n",
"nsites": 10,
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"density_atomic": 0.06985379953129232,
"volume": 143.15613563039346,
"volume_molar": 8.621063994238808,
"formula_full": "Ti2 Zn2 O6",
"formula_reduced": "TiZnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 2
},
{
"id": "jvasp-107503",
"created_at": "2022-09-04T14:36:45.246156Z",
"updated_at": "2022-09-04T14:36:45.246177Z",
"structure_string": "Na2 Y1 F6\n1.0\n5.999059 -0.000000 0.000000\n-2.999529 5.195337 0.000000\n-0.000000 -0.000000 3.544107\nNa Y F\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.621001 0.000000 -0.000000 F\n0.000000 0.621001 -0.000000 F\n0.378999 0.378999 -0.000000 F\n0.250693 0.000000 0.500000 F\n0.000000 0.250693 0.500000 F\n0.749308 0.749308 0.500000 F\n",
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"volume": 110.45965490110846,
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"formula_full": "Na2 Y1 F6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
},
{
"id": "jvasp-50229",
"created_at": "2022-09-04T14:36:58.393852Z",
"updated_at": "2022-09-04T14:36:58.393861Z",
"structure_string": "Li2 Cu2 O2\n1.0\n3.381128 -0.000000 -0.000000\n-1.690565 4.614541 0.000000\n-0.000000 -0.000000 4.920509\nLi Cu O\n2 2 2\ndirect\n0.269210 0.538418 0.250000 Li\n0.730792 0.461582 0.750000 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.150452 0.300904 0.750000 O\n0.849549 0.699096 0.250000 O\n",
"nsites": 6,
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"volume": 76.77152220673531,
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"formula_full": "Li2 Cu2 O2",
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"formula_anonymous": "ABC",
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"spacegroup": 63
},
{
"id": "jvasp-96183",
"created_at": "2022-09-04T14:36:05.347792Z",
"updated_at": "2022-09-04T14:36:05.347822Z",
"structure_string": "K2 Zr2 Cu2 S6\n1.0\n3.758286 -0.000000 0.000000\n-1.879143 6.976026 -0.000000\n-0.000000 -0.000000 9.820820\nK Zr Cu S\n2 2 2 6\ndirect\n0.255366 0.510731 0.250000 K\n0.744636 0.489270 0.750000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.535927 0.071852 0.250000 Cu\n0.464075 0.928148 0.750000 Cu\n0.935467 0.870932 0.250000 S\n0.064535 0.129068 0.750000 S\n0.376183 0.752365 0.552125 S\n0.376183 0.752365 0.947875 S\n0.623819 0.247636 0.052125 S\n0.623819 0.247636 0.447875 S\n",
"nsites": 12,
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],
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{
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"created_at": "2022-09-04T14:36:06.110281Z",
"updated_at": "2022-09-04T14:36:06.110306Z",
"structure_string": "Al1 Fe1 F5\n1.0\n3.277706 -0.000000 1.205347\n1.334605 4.716507 1.430018\n-0.017163 0.034658 5.105885\nAl Fe F\n1 1 5\ndirect\n0.500002 0.500000 0.500001 Al\n0.000000 0.000000 0.000000 Fe\n0.500002 0.805218 0.194783 F\n0.500001 0.194783 0.805218 F\n0.743039 0.256962 0.256963 F\n0.256964 0.743039 0.743038 F\n0.000001 0.500000 0.500000 F\n",
"nsites": 7,
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],
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"density": 3.7412339200627036,
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"volume": 78.9244038166681,
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"formula_full": "Al1 Fe1 F5",
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"formula_anonymous": "ABC5",
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"spacegroup": 71
}
]
}