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{
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"results": [
{
"id": "jvasp-35212",
"created_at": "2022-09-04T14:37:58.261115Z",
"updated_at": "2022-09-04T14:37:58.261141Z",
"structure_string": "K1 Li1 I1 Cl1\n1.0\n4.263189 0.000000 -0.000000\n0.000000 4.263189 0.000000\n0.000000 0.000000 6.699364\nK Li I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
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"formula_full": "K1 Li1 I1 Cl1",
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{
"id": "jvasp-13821",
"created_at": "2022-09-04T14:37:26.667957Z",
"updated_at": "2022-09-04T14:37:26.667986Z",
"structure_string": "Na4 Mn2 O8\n1.0\n2.888390 -5.002839 -0.000000\n2.888390 5.002839 -0.000000\n-0.000000 0.000000 6.668507\nNa Mn O\n4 2 8\ndirect\n0.666667 0.333333 0.398785 Na\n0.333333 0.666667 0.898785 Na\n0.000000 0.000000 0.505260 Na\n0.000000 0.000000 0.005260 Na\n0.666667 0.333333 0.830356 Mn\n0.333333 0.666667 0.330356 Mn\n0.822966 0.177034 0.743884 O\n0.177034 0.354066 0.243884 O\n0.645934 0.822966 0.243884 O\n0.354066 0.177034 0.743884 O\n0.822966 0.645934 0.743884 O\n0.177034 0.822966 0.243884 O\n0.333333 0.666667 0.573943 O\n0.666667 0.333333 0.073943 O\n",
"nsites": 14,
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{
"id": "jvasp-106957",
"created_at": "2022-09-04T14:36:52.683777Z",
"updated_at": "2022-09-04T14:36:52.683794Z",
"structure_string": "Li6 Pm2\n1.0\n6.613853 -0.000000 0.000000\n-3.306926 5.727765 0.000000\n-0.000000 -0.000000 5.115459\nLi Pm\n6 2\ndirect\n0.850966 0.149034 0.750000 Li\n0.298066 0.149034 0.750000 Li\n0.850966 0.701935 0.750000 Li\n0.149033 0.850967 0.250000 Li\n0.701934 0.850967 0.250000 Li\n0.149033 0.298066 0.250000 Li\n0.666666 0.333334 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.841839350331459,
"density_atomic": 0.041282467669544555,
"volume": 193.7868652629471,
"volume_molar": 14.58764725065777,
"formula_full": "Li6 Pm2",
"formula_reduced": "Li3Pm",
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"energy_above_hull": 0.96062279375,
"spacegroup": 194
},
{
"id": "jvasp-65125",
"created_at": "2022-09-04T14:36:15.234792Z",
"updated_at": "2022-09-04T14:36:15.234812Z",
"structure_string": "Mg4 Be1 Te1\n1.0\n0.000000 4.088057 4.088057\n4.088057 -0.000000 4.088057\n4.088057 4.088057 -0.000000\nMg Be Te\n4 1 1\ndirect\n0.123873 0.625376 0.625376 Mg\n0.625376 0.625376 0.625376 Mg\n0.625376 0.123873 0.625376 Mg\n0.625376 0.625376 0.123873 Mg\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n",
"nsites": 6,
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"elements": [
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"Be",
"Te"
],
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"density": 2.8416628942875355,
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"volume": 136.64093444013986,
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"formula_full": "Mg4 Be1 Te1",
"formula_reduced": "Mg4BeTe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-79184",
"created_at": "2022-09-04T14:37:16.502528Z",
"updated_at": "2022-09-04T14:37:16.502556Z",
"structure_string": "Mg3 Zn1\n1.0\n6.120458 -0.117960 0.000000\n-1.581192 2.738706 0.000000\n0.000000 0.000000 4.877056\nMg Zn\n3 1\ndirect\n0.671916 0.671917 0.250000 Mg\n0.323371 0.323371 0.750001 Mg\n0.836699 0.336699 0.750001 Mg\n0.168015 0.668015 0.250000 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.8413136276420388,
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"volume": 80.84021546012734,
"volume_molar": 12.170778914240374,
"formula_full": "Mg3 Zn1",
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},
{
"id": "jvasp-102871",
"created_at": "2022-09-04T14:36:34.813124Z",
"updated_at": "2022-09-04T14:36:34.813146Z",
"structure_string": "K2 Pr1 Ag1 Cl6\n1.0\n6.616996 -0.000000 3.820324\n2.205666 6.238563 3.820324\n0.000000 -0.000000 7.640648\nK Pr Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Ag\n0.752217 0.247784 0.247783 Cl\n0.247784 0.247784 0.752216 Cl\n0.247785 0.752216 0.752215 Cl\n0.247785 0.752216 0.247783 Cl\n0.752217 0.247784 0.752215 Cl\n0.752217 0.752216 0.247783 Cl\n",
"nsites": 10,
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"elements": [
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"Pr",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-K-Pr",
"density": 2.8413072590788953,
"density_atomic": 0.0317047527198156,
"volume": 315.41012441803275,
"volume_molar": 18.994441663745064,
"formula_full": "K2 Pr1 Ag1 Cl6",
"formula_reduced": "K2PrAgCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-57159",
"created_at": "2022-09-04T14:37:33.406568Z",
"updated_at": "2022-09-04T14:37:33.406589Z",
"structure_string": "K4 Al4 F16\n1.0\n0.000000 6.445126 -0.012406\n7.290311 0.000000 0.000000\n0.000000 -2.135504 -7.065242\nK Al F\n4 4 16\ndirect\n0.534994 0.250000 0.134575 K\n0.549936 0.250000 0.636553 K\n0.465008 0.750000 0.865425 K\n0.450065 0.750000 0.363447 K\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.714125 0.034724 0.422965 F\n0.002870 0.965918 0.250714 F\n0.997131 0.465918 0.749286 F\n0.997131 0.034082 0.749286 F\n0.285877 0.965276 0.577036 F\n0.285877 0.534724 0.577036 F\n0.054120 0.250000 0.045535 F\n0.002870 0.534082 0.250714 F\n0.715872 0.460175 0.934724 F\n0.945881 0.750000 0.954465 F\n0.284130 0.539825 0.065276 F\n0.714125 0.465276 0.422965 F\n0.715872 0.039825 0.934724 F\n0.047096 0.250000 0.479175 F\n0.284130 0.960175 0.065276 F\n0.952906 0.750000 0.520825 F\n",
"nsites": 24,
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"elements": [
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"Al",
"F"
],
"chemical_system": "Al-F-K",
"density": 2.8409586404791844,
"density_atomic": 0.07225270870930471,
"volume": 332.1674775759553,
"volume_molar": 8.334830441068943,
"formula_full": "K4 Al4 F16",
"formula_reduced": "KAlF4",
"formula_anonymous": "ABC4",
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"spacegroup": 11
},
{
"id": "jvasp-114028",
"created_at": "2022-09-04T14:38:46.638764Z",
"updated_at": "2022-09-04T14:38:46.638791Z",
"structure_string": "S1 F1\n1.0\n3.241649 -0.000000 -0.000000\n-0.000000 3.241649 -0.000000\n0.000000 0.000000 2.840659\nS F\n1 1\ndirect\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 F\n",
"nsites": 2,
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"elements": [
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"chemical_system": "F-S",
"density": 2.840584894538574,
"density_atomic": 0.06700063454271554,
"volume": 29.85046356128047,
"volume_molar": 8.988184665864095,
"formula_full": "S1 F1",
"formula_reduced": "SF",
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"spacegroup": 123
},
{
"id": "jvasp-38198",
"created_at": "2022-09-04T14:37:57.606778Z",
"updated_at": "2022-09-04T14:37:57.606802Z",
"structure_string": "Rb3 Tc1\n1.0\n-3.055171 3.055171 5.550507\n3.055171 -3.055171 5.550507\n3.055171 3.055171 -5.550507\nRb Tc\n3 1\ndirect\n0.750001 0.250001 0.500000 Rb\n0.250001 0.750001 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"volume": 207.23527992478418,
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"formula_full": "Rb3 Tc1",
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"spacegroup": 139
},
{
"id": "jvasp-98408",
"created_at": "2022-09-04T14:35:44.852127Z",
"updated_at": "2022-09-04T14:35:44.852163Z",
"structure_string": "Ga12 Cl28\n1.0\n8.851187 0.000000 0.000000\n0.000000 10.364258 0.000000\n0.000000 0.000000 11.661515\nGa Cl\n12 28\ndirect\n0.850720 0.130606 0.393502 Ga\n0.121225 0.263095 0.888401 Ga\n0.649281 0.130606 0.893502 Ga\n0.149281 0.630607 0.606498 Ga\n0.575840 0.496971 0.825902 Ga\n0.878776 0.763096 0.111598 Ga\n0.350720 0.630607 0.106498 Ga\n0.924160 0.496971 0.325902 Ga\n0.621225 0.763096 0.611598 Ga\n0.424160 -0.003029 0.174098 Ga\n0.075840 -0.003029 0.674098 Ga\n0.378776 0.263095 0.388401 Ga\n0.323722 0.936653 0.012351 Cl\n0.697029 0.820844 -0.003303 Cl\n0.248237 0.134152 0.257201 Cl\n0.982205 0.913874 0.213400 Cl\n0.960665 0.130880 0.971156 Cl\n0.460665 0.630880 0.528843 Cl\n0.627965 0.116728 0.157413 Cl\n0.251764 0.134152 0.757200 Cl\n0.446799 0.835296 0.291916 Cl\n0.176278 0.936653 0.512351 Cl\n0.372036 0.616729 0.842587 Cl\n0.872036 0.116728 0.657412 Cl\n0.053201 0.835296 0.791916 Cl\n0.039335 0.630880 0.028843 Cl\n0.539335 0.130880 0.471156 Cl\n0.748237 0.634152 0.242799 Cl\n0.482205 0.413874 0.286600 Cl\n0.802971 0.820844 0.496697 Cl\n0.302971 0.320844 0.003303 Cl\n0.676279 0.436653 0.987648 Cl\n0.823722 0.436653 0.487648 Cl\n0.017795 0.413874 0.786600 Cl\n0.751764 0.634152 0.742799 Cl\n0.197029 0.320844 0.503303 Cl\n0.127965 0.616729 0.342587 Cl\n0.946799 0.335296 0.208084 Cl\n0.517795 0.913874 0.713400 Cl\n0.553201 0.335296 0.708084 Cl\n",
"nsites": 40,
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"elements": [
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],
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"volume_molar": 16.105922981997608,
"formula_full": "Ga12 Cl28",
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"spacegroup": 33
},
{
"id": "jvasp-119349",
"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
"nsites": 29,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.08910349041203537,
"volume": 325.46424237588474,
"volume_molar": 6.758591310118396,
"formula_full": "Li4 Mn1 P6 O18",
"formula_reduced": "Li4Mn(PO3)6",
"formula_anonymous": "AB4C6D18",
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{
"id": "jvasp-112110",
"created_at": "2022-09-04T14:38:44.831264Z",
"updated_at": "2022-09-04T14:38:44.831291Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.343760 0.111790 0.344744\n1.245361 3.834748 0.853023\n-0.054789 0.462450 6.016452\nZn H C O\n1 2 3 4\ndirect\n0.484773 0.094919 0.392752 Zn\n0.198986 0.692961 0.921745 H\n0.764482 0.893899 0.855463 H\n0.032692 0.506562 0.672677 C\n0.976553 0.648540 0.884368 C\n0.909244 0.373882 0.091193 C\n-0.184009 0.622858 0.512667 O\n0.305334 0.261007 0.666613 O\n0.133525 0.098782 0.202823 O\n0.609336 0.434251 0.138908 O\n",
"nsites": 10,
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"elements": [
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"C",
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],
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"density_atomic": 0.10211165594220153,
"volume": 97.93201283172138,
"volume_molar": 5.897603661827524,
"formula_full": "Zn1 H2 C3 O4",
"formula_reduced": "ZnH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.659198439999999,
"spacegroup": 1
}
]
}