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{
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{
"id": "jvasp-116264",
"created_at": "2022-09-04T14:38:41.894305Z",
"updated_at": "2022-09-04T14:38:41.894333Z",
"structure_string": "Li2 H2\n1.0\n2.852688 -0.212087 0.379888\n-0.158670 -4.707328 -1.156873\n-0.913479 0.711997 -2.643923\nLi H\n2 2\ndirect\n0.016984 0.229074 0.172038 Li\n0.648421 0.749402 0.540378 Li\n0.360409 0.066775 -0.172865 H\n-0.005905 0.596823 0.193145 H\n",
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{
"id": "jvasp-114747",
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"updated_at": "2022-09-04T14:38:41.893288Z",
"structure_string": "Cd1 F2\n1.0\n3.487733 0.000000 0.000000\n0.000000 3.357818 0.000000\n0.000000 0.000000 4.635259\nCd F\n1 2\ndirect\n0.466667 0.000000 0.000000 Cd\n-0.033334 0.000000 0.739308 F\n-0.033334 0.000000 0.260693 F\n",
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{
"id": "jvasp-116500",
"created_at": "2022-09-04T14:38:41.892349Z",
"updated_at": "2022-09-04T14:38:41.892376Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n4.528735 -0.007413 2.184483\n3.647866 2.683759 2.184483\n0.057758 0.018905 8.792746\nLi Mn Co O\n3 2 1 6\ndirect\n0.331849 0.331852 0.848544 Li\n-0.000001 0.000001 0.500000 Li\n0.668149 0.668151 0.151456 Li\n0.672535 0.672539 0.680818 Mn\n0.327462 0.327464 0.319182 Mn\n0.000000 0.000000 0.000000 Co\n0.347437 0.347438 0.066851 O\n0.016671 0.016673 0.765957 O\n0.674009 0.674012 0.403980 O\n0.325989 0.325991 0.596020 O\n0.983326 0.983330 0.234043 O\n0.652561 0.652565 0.933148 O\n",
"nsites": 12,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.443935843303184,
"density_atomic": 0.11243411572347974,
"volume": 106.72917132654628,
"volume_molar": 5.356150774388481,
"formula_full": "Li3 Mn2 Co1 O6",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-116386",
"created_at": "2022-09-04T14:38:41.889084Z",
"updated_at": "2022-09-04T14:38:41.889103Z",
"structure_string": "Sb1 Pb1 O3\n1.0\n4.206687 -0.000000 0.000000\n-0.000000 4.206687 -0.000000\n-0.000000 -0.000000 4.206687\nSb Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 8.408561293683794,
"density_atomic": 0.06716598779009285,
"volume": 74.44243976022507,
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"formula_full": "Sb1 Pb1 O3",
"formula_reduced": "SbPbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.6778034839999998,
"spacegroup": 221
},
{
"id": "jvasp-111736",
"created_at": "2022-09-04T14:38:41.886252Z",
"updated_at": "2022-09-04T14:38:41.886283Z",
"structure_string": "Na1 Yb1 Pd6 O8\n1.0\n5.740065 0.000000 -0.000000\n0.000000 5.740065 0.000000\n-0.000000 0.000000 5.740065\nYb Na Pd O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Na\n0.250771 0.000000 0.500000 Pd\n0.749228 0.000000 0.500000 Pd\n0.500000 0.250771 0.000000 Pd\n0.500000 0.749228 0.000000 Pd\n0.000000 0.500000 0.250771 Pd\n0.000000 0.500000 0.749228 Pd\n0.243914 0.243914 0.243914 O\n0.756085 0.756085 0.756085 O\n0.756085 0.756085 0.243914 O\n0.756085 0.243914 0.756085 O\n0.243914 0.243914 0.756085 O\n0.243914 0.756085 0.243914 O\n0.243914 0.756085 0.756085 O\n0.756085 0.243914 0.243914 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 8.451225598047975,
"density_atomic": 0.08459984194046424,
"volume": 189.12564885475481,
"volume_molar": 7.118382992060414,
"formula_full": "Na1 Yb1 Pd6 O8",
"formula_reduced": "NaYb(Pd3O4)2",
"formula_anonymous": "ABC6D8",
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"spacegroup": 200
},
{
"id": "jvasp-111796",
"created_at": "2022-09-04T14:38:41.877163Z",
"updated_at": "2022-09-04T14:38:41.877188Z",
"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n5.504401 0.000000 0.000000\n0.000000 5.504401 0.000000\n0.000000 0.000000 7.884874\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.247722 Ti\n0.500000 0.000000 0.752277 Ti\n0.500000 0.000000 0.247722 Ti\n0.000000 0.500000 0.752277 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718823 0.281176 0.751265 O\n0.208669 0.791331 0.245042 O\n0.281176 0.718823 0.751265 O\n0.718823 0.718823 0.248734 O\n0.791331 0.791331 0.754958 O\n0.281176 0.281176 0.248734 O\n0.500000 0.000000 0.000000 O\n0.208669 0.208669 0.754958 O\n0.791331 0.208669 0.245042 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 20,
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"elements": [
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"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 5.008712227837437,
"density_atomic": 0.0837172796645738,
"volume": 238.8993058557694,
"volume_molar": 7.193426236648678,
"formula_full": "Na1 Sr2 La1 Ti4 O12",
"formula_reduced": "NaSr2LaTi4O12",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 111
},
{
"id": "jvasp-112025",
"created_at": "2022-09-04T14:38:41.875693Z",
"updated_at": "2022-09-04T14:38:41.875733Z",
"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
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"density": 1.8091110493769493,
"density_atomic": 0.12134784386967316,
"volume": 362.5939991752612,
"volume_molar": 4.962709322192607,
"formula_full": "Sn1 H24 C13 O6",
"formula_reduced": "SnH24C13O6",
"formula_anonymous": "AB6C13D24",
"energy_above_hull": 4.574133470454546,
"spacegroup": 1
},
{
"id": "jvasp-112926",
"created_at": "2022-09-04T14:38:41.874787Z",
"updated_at": "2022-09-04T14:38:41.874813Z",
"structure_string": "Li3 Ni3 Te1 O8\n1.0\n5.149360 -0.021944 2.968558\n1.704833 4.859005 2.968558\n-0.031095 -0.021944 5.943675\nLi Ni Te O\n3 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.499999 0.500001 0.000000 Ni\n0.500000 0.000001 0.500000 Ni\n-0.000000 0.500001 0.500000 Ni\n0.000000 0.000000 0.000000 Te\n0.734572 0.734574 0.734572 O\n0.232474 0.232475 0.764987 O\n0.232473 0.764988 0.232474 O\n0.265428 0.265429 0.265428 O\n0.764987 0.232475 0.232474 O\n0.767526 0.767528 0.235013 O\n0.767526 0.235014 0.767526 O\n0.235013 0.767528 0.767527 O\n",
"nsites": 15,
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"elements": [
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"Te",
"O"
],
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"density": 5.022246260512555,
"density_atomic": 0.10025894209562557,
"volume": 149.61259002407198,
"volume_molar": 6.006587177287556,
"formula_full": "Li3 Ni3 Te1 O8",
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"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.011359531111112,
"spacegroup": 166
},
{
"id": "jvasp-111676",
"created_at": "2022-09-04T14:38:41.874584Z",
"updated_at": "2022-09-04T14:38:41.874614Z",
"structure_string": "Tb4 Ga4 Pd8\n1.0\n5.634044 0.000000 0.000000\n0.000000 7.157009 0.000000\n0.000000 0.000000 7.329721\nTb Ga Pd\n4 4 8\ndirect\n0.355091 0.750000 0.029020 Tb\n0.144908 0.750000 0.529020 Tb\n0.644908 0.250000 0.970980 Tb\n0.855091 0.250000 0.470980 Tb\n0.643417 0.750000 0.385190 Ga\n0.856582 0.750000 0.885189 Ga\n0.356583 0.250000 0.614810 Ga\n0.143417 0.250000 0.114810 Ga\n0.913055 0.550939 0.185425 Pd\n0.586944 0.949061 0.685425 Pd\n0.086945 0.050939 0.814575 Pd\n0.413055 0.449061 0.314575 Pd\n0.086945 0.449061 0.814575 Pd\n0.413055 0.050939 0.314575 Pd\n0.913055 0.949061 0.185425 Pd\n0.586944 0.550939 0.685425 Pd\n",
"nsites": 16,
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],
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"density": 9.921768625172888,
"density_atomic": 0.054135324086890396,
"volume": 295.5556334034143,
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"formula_full": "Tb4 Ga4 Pd8",
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"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-112623",
"created_at": "2022-09-04T14:38:41.872978Z",
"updated_at": "2022-09-04T14:38:41.872993Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
"nsites": 27,
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],
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"volume_molar": 9.41117679337238,
"formula_full": "Ti1 Nb6 Tl2 O18",
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"spacegroup": 164
},
{
"id": "jvasp-114464",
"created_at": "2022-09-04T14:38:41.872450Z",
"updated_at": "2022-09-04T14:38:41.872477Z",
"structure_string": "B2 Br1\n1.0\n5.315384 0.000000 0.000000\n0.000000 3.315730 0.000000\n0.000000 0.000000 3.234186\nB Br\n2 1\ndirect\n0.007229 0.000000 0.753345 B\n0.007229 0.000000 0.246656 B\n0.385542 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"volume": 57.00051720183827,
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"formula_full": "B2 Br1",
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"spacegroup": 25
},
{
"id": "jvasp-112022",
"created_at": "2022-09-04T14:38:41.871303Z",
"updated_at": "2022-09-04T14:38:41.871329Z",
"structure_string": "Sn1 H16 C9 O4\n1.0\n4.545282 -0.042847 -0.678859\n-1.668449 6.608479 -1.023137\n-0.133470 0.207882 8.623417\nSn H C O\n1 16 9 4\ndirect\n0.200741 0.658651 0.381635 Sn\n0.002557 0.207637 0.963466 H\n0.939905 0.268979 0.394684 H\n0.629106 -0.010157 0.524358 H\n0.259667 0.044722 0.497862 H\n0.454916 0.033529 0.333520 H\n0.864382 0.048226 0.778103 H\n0.834175 0.325901 0.197675 H\n0.205089 0.284485 0.262661 H\n0.447433 0.230380 0.720933 H\n0.004104 0.349286 0.666196 H\n0.071674 0.536967 0.831011 H\n0.792638 0.738700 0.941464 H\n0.965947 0.933191 0.100708 H\n0.483648 0.074446 0.038024 H\n0.377474 0.900566 0.858380 H\n0.587308 0.387195 0.907163 H\n0.575068 0.988360 0.949627 C\n0.742344 0.847719 0.030920 C\n0.886728 0.438681 0.737788 C\n0.656410 0.299262 0.810215 C\n0.574118 0.731605 0.140760 C\n0.766970 0.570420 0.627465 C\n0.020063 0.343289 0.299022 C\n0.414227 0.973413 0.441729 C\n0.792170 0.134848 0.874731 C\n0.963893 0.705670 0.582886 O\n0.720670 0.686334 0.266432 O\n0.284870 0.687947 0.115772 O\n0.481533 0.541660 0.581698 O\n",
"nsites": 30,
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"elements": [
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"volume": 259.0061324819542,
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"formula_full": "Sn1 H16 C9 O4",
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"formula_anonymous": "AB4C9D16",
"energy_above_hull": 4.512344523333334,
"spacegroup": 1
}
]
}