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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3649",
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"results": [
{
"id": "jvasp-102832",
"created_at": "2022-09-04T14:36:51.797944Z",
"updated_at": "2022-09-04T14:36:51.797966Z",
"structure_string": "Ni1 P2 O7\n1.0\n4.952950 -0.006706 -0.717181\n1.062716 4.837601 0.717180\n-0.019975 0.024874 4.368609\nNi P O\n1 2 7\ndirect\n0.110505 0.110505 0.000000 Ni\n0.259622 0.671398 0.592378 P\n0.671400 0.259619 0.407623 P\n0.809913 0.058148 0.723082 O\n0.131233 0.443084 0.731292 O\n0.864289 0.345254 0.184269 O\n0.345257 0.864287 0.815732 O\n0.550991 0.550988 0.500000 O\n0.058150 0.809912 0.276918 O\n0.443085 0.131231 0.268709 O\n",
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"elements": [
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"formula_full": "Ni1 P2 O7",
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{
"id": "jvasp-38539",
"created_at": "2022-09-04T14:38:29.273576Z",
"updated_at": "2022-09-04T14:38:29.273600Z",
"structure_string": "Li3 Pd1\n1.0\n-2.158779 2.158779 3.066999\n2.158779 -2.158779 3.066999\n2.158779 2.158779 -3.066999\nLi Pd\n3 1\ndirect\n0.750000 0.249999 0.500001 Li\n0.249999 0.750000 0.500001 Li\n0.500001 0.500001 0.000000 Li\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"volume": 57.17287018337031,
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"formula_full": "Li3 Pd1",
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{
"id": "jvasp-114815",
"created_at": "2022-09-04T14:38:43.372487Z",
"updated_at": "2022-09-04T14:38:43.372508Z",
"structure_string": "Rb1 Sb1 Cl2\n1.0\n4.455630 0.000000 0.000000\n-0.000000 4.455630 -0.000000\n0.000000 0.000000 6.294960\nRb Sb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.502585 Rb\n0.000000 0.000000 0.002467 Sb\n0.000000 0.000000 0.502377 Cl\n0.500000 0.500000 0.002571 Cl\n",
"nsites": 4,
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"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Cl-Rb-Sb",
"density": 3.6956569690878815,
"density_atomic": 0.03200728063430379,
"volume": 124.97156649143763,
"volume_molar": 18.814909110228417,
"formula_full": "Rb1 Sb1 Cl2",
"formula_reduced": "RbSbCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-42158",
"created_at": "2022-09-04T14:36:36.697968Z",
"updated_at": "2022-09-04T14:36:36.697995Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n2.753108 4.035830 0.000000\n-2.753108 4.035830 0.000000\n0.000000 0.000000 6.226160\nLi Mn Si O\n2 2 2 8\ndirect\n0.327466 0.327466 0.750000 Li\n0.672535 0.672535 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.346907 0.346907 0.250000 Si\n0.653093 0.653093 0.750000 Si\n0.286548 0.763890 0.750000 O\n0.236110 0.713452 0.250000 O\n0.232134 0.232134 0.033665 O\n0.232134 0.232134 0.466335 O\n0.767866 0.767866 0.533665 O\n0.767866 0.767866 0.966335 O\n0.763890 0.286548 0.750000 O\n0.713452 0.236110 0.250000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.6956144863201863,
"density_atomic": 0.10118628476697568,
"volume": 138.35867214851237,
"volume_molar": 5.951538564607379,
"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5463599773399013,
"spacegroup": 63
},
{
"id": "jvasp-48641",
"created_at": "2022-09-04T14:37:08.270153Z",
"updated_at": "2022-09-04T14:37:08.270168Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.231648 0.055951 0.736701\n2.414406 4.811970 -1.672192\n1.181901 -0.320606 -9.322445\nLi Mn O F\n3 5 1 11\ndirect\n0.513215 0.532226 0.497011 Li\n0.767926 0.259581 0.256304 Li\n0.299346 0.805024 0.775598 Li\n0.441936 0.710480 0.147754 Mn\n0.986448 0.014686 -0.000221 Mn\n0.947952 0.265934 0.637680 Mn\n0.209962 0.988032 0.410901 Mn\n0.667474 0.504569 0.893120 Mn\n0.567341 0.763107 0.953135 O\n0.402313 0.512622 0.682796 F\n0.048372 0.260395 0.440960 F\n-0.004155 0.576507 0.110821 F\n0.956628 0.379039 0.847965 F\n0.447521 0.832471 0.350821 F\n0.433932 0.147699 0.052766 F\n0.031421 0.931471 0.792758 F\n0.523804 0.385271 0.310066 F\n0.913500 0.012868 0.209584 F\n0.921201 0.652888 0.542373 F\n0.498499 0.089526 0.612689 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.695468807182653,
"density_atomic": 0.0855133315969709,
"volume": 233.8816606311296,
"volume_molar": 7.042341407516064,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
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"spacegroup": 1
},
{
"id": "jvasp-15844",
"created_at": "2022-09-04T14:38:19.298545Z",
"updated_at": "2022-09-04T14:38:19.298570Z",
"structure_string": "Sc1 C1\n1.0\n2.864863 -0.000000 1.654030\n0.954954 2.701018 1.654030\n-0.000000 -0.000000 3.308058\nSc C\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.499999 0.500000 0.500001 C\n",
"nsites": 2,
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"elements": [
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"C"
],
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"density": 3.695430478620765,
"density_atomic": 0.07813138867636736,
"volume": 25.597906729705244,
"volume_molar": 7.707709874381813,
"formula_full": "Sc1 C1",
"formula_reduced": "ScC",
"formula_anonymous": "AB",
"energy_above_hull": 2.719442625,
"spacegroup": 225
},
{
"id": "jvasp-48383",
"created_at": "2022-09-04T14:35:43.457421Z",
"updated_at": "2022-09-04T14:35:43.457441Z",
"structure_string": "Na2 Fe2 P2 O8\n1.0\n2.719422 4.217623 -0.000000\n-2.719422 4.217623 -0.000000\n0.000000 0.000000 6.809379\nNa Fe P O\n2 2 2 8\ndirect\n0.314314 0.314314 0.750000 Na\n0.685685 0.685685 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.336729 0.336729 0.250000 P\n0.663270 0.663270 0.750000 P\n0.210241 0.678867 0.250000 O\n0.321132 0.789758 0.750000 O\n0.230125 0.230125 0.066307 O\n0.230125 0.230125 0.433693 O\n0.769874 0.769874 0.566307 O\n0.769874 0.769874 0.933693 O\n0.678867 0.210241 0.250000 O\n0.789758 0.321132 0.750000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.695407361674051,
"density_atomic": 0.08962850849356051,
"volume": 156.2003009456065,
"volume_molar": 6.719001421777168,
"formula_full": "Na2 Fe2 P2 O8",
"formula_reduced": "NaFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.215986285714286,
"spacegroup": 63
},
{
"id": "jvasp-109843",
"created_at": "2022-09-04T14:37:56.929610Z",
"updated_at": "2022-09-04T14:37:56.929632Z",
"structure_string": "K2 Er1 Au1 Cl6\n1.0\n6.466752 -0.000000 3.733581\n2.155584 6.096912 3.733581\n-0.000000 -0.000000 7.467162\nK Er Au Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Au\n0.755088 0.244912 0.244912 Cl\n0.244912 0.244912 0.755088 Cl\n0.244912 0.755088 0.755088 Cl\n0.244912 0.755088 0.244912 Cl\n0.755088 0.244912 0.755088 Cl\n0.755087 0.755088 0.244912 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Er",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Er-K",
"density": 3.6951461453852126,
"density_atomic": 0.03396630412379924,
"volume": 294.4094230432707,
"volume_molar": 17.729749866369637,
"formula_full": "K2 Er1 Au1 Cl6",
"formula_reduced": "K2ErAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-122933",
"created_at": "2022-09-04T14:38:55.290393Z",
"updated_at": "2022-09-04T14:38:55.290421Z",
"structure_string": "Li1 V1\n1.0\n2.963072 0.000000 0.000000\n0.000000 2.963072 0.000000\n0.000000 0.000000 2.963072\nLi V\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n",
"nsites": 2,
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"elements": [
"Li",
"V"
],
"chemical_system": "Li-V",
"density": 3.6946198921173194,
"density_atomic": 0.07687823108095011,
"volume": 26.01516673678495,
"volume_molar": 7.833349799189442,
"formula_full": "Li1 V1",
"formula_reduced": "LiV",
"formula_anonymous": "AB",
"energy_above_hull": null,
"spacegroup": 221
},
{
"id": "jvasp-116017",
"created_at": "2022-09-04T14:38:41.511725Z",
"updated_at": "2022-09-04T14:38:41.511754Z",
"structure_string": "Li2 Mn1 F3\n1.0\n2.833516 -0.000000 0.000000\n-1.416758 2.453897 -0.000000\n0.000000 -0.000000 8.132749\nLi Mn F\n2 1 3\ndirect\n0.333333 0.666667 0.143183 Li\n0.666667 0.333333 0.856816 Li\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.717212 F\n0.666667 0.333333 0.282788 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "F-Li-Mn",
"density": 3.6945626065064623,
"density_atomic": 0.10610403074622042,
"volume": 56.54827585533294,
"volume_molar": 5.6756946156020724,
"formula_full": "Li2 Mn1 F3",
"formula_reduced": "Li2MnF3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.5476030148132184,
"spacegroup": 164
},
{
"id": "jvasp-88017",
"created_at": "2022-09-04T14:35:59.670975Z",
"updated_at": "2022-09-04T14:35:59.671004Z",
"structure_string": "Li2 Mn2 P2\n1.0\n3.809382 -0.000000 0.000000\n-0.000000 3.809382 0.000000\n0.000000 -0.000000 5.752220\nLi Mn P\n2 2 2\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.000000 Mn\n0.750000 0.250000 0.000000 Mn\n0.250000 0.250000 0.781522 P\n0.750000 0.750000 0.218478 P\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.07187977548505832,
"volume": 83.47271481457567,
"volume_molar": 8.3780739705452,
"formula_full": "Li2 Mn2 P2",
"formula_reduced": "LiMnP",
"formula_anonymous": "ABC",
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},
{
"id": "jvasp-104732",
"created_at": "2022-09-04T14:36:50.472935Z",
"updated_at": "2022-09-04T14:36:50.472967Z",
"structure_string": "K1 Ti1 O2 F1\n1.0\n3.866977 -0.000000 0.000000\n0.000000 3.866977 0.000000\n0.000000 0.000000 4.147090\nK Ti O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 F\n",
"nsites": 5,
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"formula_full": "K1 Ti1 O2 F1",
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"spacegroup": 123
}
]
}