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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=25",
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"results": [
{
"id": "jvasp-93160",
"created_at": "2022-09-04T14:35:47.315839Z",
"updated_at": "2022-09-04T14:35:47.315865Z",
"structure_string": "Li1 Mg6 Sb1\n1.0\n6.372989 0.023311 0.000000\n-3.166308 5.530825 0.000000\n0.000000 0.000000 5.073898\nLi Mg Sb\n1 6 1\ndirect\n0.166690 0.333310 0.250000 Li\n0.163104 0.821549 0.250000 Mg\n0.678451 0.336896 0.250000 Mg\n0.664122 0.835879 0.250000 Mg\n0.332910 0.663809 0.750000 Mg\n0.836192 0.167090 0.750000 Mg\n0.831604 0.668396 0.750000 Mg\n0.326924 0.173076 0.750000 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.5436491035442677,
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"volume": 179.2186862006892,
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"formula_full": "Li1 Mg6 Sb1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-94731",
"created_at": "2022-09-04T14:35:41.445406Z",
"updated_at": "2022-09-04T14:35:41.445427Z",
"structure_string": "Li1 Ca1 Mg6\n1.0\n6.708491 0.147425 0.000000\n-3.226572 5.588586 0.000000\n0.000000 0.000000 5.194372\nLi Ca Mg\n1 1 6\ndirect\n0.182400 0.841200 0.250000 Li\n0.147372 0.323686 0.250000 Ca\n0.650698 0.324785 0.250000 Mg\n0.650698 0.825914 0.250000 Mg\n0.345213 0.167908 0.750000 Mg\n0.345213 0.677307 0.750000 Mg\n0.818230 0.159116 0.750000 Mg\n0.860179 0.680091 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"Ca",
"Mg"
],
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"density": 1.6237945877234747,
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"volume": 197.2129362148593,
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"formula_full": "Li1 Ca1 Mg6",
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},
{
"id": "jvasp-3762",
"created_at": "2022-09-04T14:35:42.651640Z",
"updated_at": "2022-09-04T14:35:42.651664Z",
"structure_string": "K2 Pd1 Br4\n1.0\n7.373936 0.000000 0.000000\n0.000000 7.373936 0.000000\n0.000000 0.000000 4.230938\nK Pd Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.762620 0.762620 0.000000 Br\n0.237381 0.237381 0.000000 Br\n0.237381 0.762620 0.000000 Br\n0.762620 0.237381 0.000000 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Pd",
"Br"
],
"chemical_system": "Br-K-Pd",
"density": 3.6395243461177924,
"density_atomic": 0.03042724636118296,
"volume": 230.05696660510597,
"volume_molar": 19.791934795922394,
"formula_full": "K2 Pd1 Br4",
"formula_reduced": "K2PdBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-92936",
"created_at": "2022-09-04T14:35:45.323234Z",
"updated_at": "2022-09-04T14:35:45.323252Z",
"structure_string": "Rb1 Mg6 Ga1\n1.0\n6.814391 0.739512 0.000000\n-2.766759 6.271191 0.000000\n0.000000 0.000000 4.880536\nRb Mg Ga\n1 6 1\ndirect\n0.122234 0.377766 0.250000 Rb\n0.200379 0.903740 0.250000 Mg\n0.596259 0.299621 0.250000 Mg\n0.691262 0.808737 0.250000 Mg\n0.399978 0.724853 0.750001 Mg\n0.775147 0.100021 0.750001 Mg\n0.861905 0.638095 0.750001 Mg\n0.352833 0.147166 0.750001 Ga\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Rb",
"density": 2.287126172274002,
"density_atomic": 0.03660450241331852,
"volume": 218.5523493713496,
"volume_molar": 16.45191264178706,
"formula_full": "Rb1 Mg6 Ga1",
"formula_reduced": "RbMg6Ga",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-64129",
"created_at": "2022-09-04T14:35:42.097982Z",
"updated_at": "2022-09-04T14:35:42.098000Z",
"structure_string": "K1 Ba1 Zn1\n1.0\n-0.000000 4.073482 4.073482\n4.073482 0.000000 4.073482\n4.073482 4.073482 -0.000000\nK Ba Zn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 3,
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"elements": [
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"Ba",
"Zn"
],
"chemical_system": "Ba-K-Zn",
"density": 2.9705686615919946,
"density_atomic": 0.02219186768403066,
"volume": 135.18465605122591,
"volume_molar": 27.136700911088944,
"formula_full": "K1 Ba1 Zn1",
"formula_reduced": "KBaZn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-97378",
"created_at": "2022-09-04T14:35:41.460458Z",
"updated_at": "2022-09-04T14:35:41.460491Z",
"structure_string": "Rb8 Pd4 I24\n1.0\n7.843872 0.000000 0.000000\n0.000000 12.306037 0.000000\n0.000000 0.000000 14.515626\nRb Pd I\n8 4 24\ndirect\n0.287652 0.007057 0.860461 Rb\n0.787652 0.492943 0.639540 Rb\n0.712348 0.507057 0.139539 Rb\n0.212348 0.992944 0.360461 Rb\n0.712348 0.992944 0.139539 Rb\n0.212348 0.507057 0.360461 Rb\n0.287652 0.492943 0.860461 Rb\n0.787652 0.007057 0.639540 Rb\n0.732724 0.750000 0.398702 Pd\n0.232724 0.750000 0.101298 Pd\n0.267276 0.250000 0.601299 Pd\n0.767276 0.250000 0.898702 Pd\n0.040616 0.250000 0.789568 I\n0.227940 0.531261 0.106261 I\n0.727940 0.968739 0.393739 I\n0.227940 0.968739 0.106261 I\n0.727940 0.531261 0.393739 I\n0.772059 0.468739 0.893739 I\n0.272060 0.031261 0.606261 I\n0.459383 0.750000 0.289568 I\n0.959383 0.750000 0.210432 I\n0.540616 0.250000 0.710432 I\n0.034815 0.750000 0.491618 I\n0.985436 0.250000 0.282738 I\n0.965185 0.250000 0.508382 I\n0.465185 0.250000 0.991618 I\n0.014563 0.750000 0.717263 I\n0.514563 0.750000 0.782738 I\n0.272060 0.468739 0.606261 I\n0.485437 0.250000 0.217262 I\n0.044700 0.750000 0.919285 I\n0.544699 0.750000 0.580715 I\n0.955300 0.250000 0.080715 I\n0.455300 0.250000 0.419285 I\n0.534815 0.750000 0.008382 I\n0.772059 0.031261 0.893739 I\n",
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"elements": [
"Rb",
"Pd",
"I"
],
"chemical_system": "I-Pd-Rb",
"density": 4.924353202910906,
"density_atomic": 0.02569318927742448,
"volume": 1401.1495268760457,
"volume_molar": 23.438665768485972,
"formula_full": "Rb8 Pd4 I24",
"formula_reduced": "Rb2PdI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-65318",
"created_at": "2022-09-04T14:35:41.045616Z",
"updated_at": "2022-09-04T14:35:41.045639Z",
"structure_string": "La1 Be1 Cd4\n1.0\n0.000000 4.148810 4.148810\n4.148810 0.000000 4.148810\n4.148810 4.148810 0.000000\nLa Be Cd\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Be\n0.124160 0.625280 0.625280 Cd\n0.625280 0.625280 0.625280 Cd\n0.625280 0.124160 0.625280 Cd\n0.625280 0.625280 0.124160 Cd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Be",
"Cd"
],
"chemical_system": "Be-Cd-La",
"density": 6.947542023574452,
"density_atomic": 0.04200980020361743,
"volume": 142.82381660751972,
"volume_molar": 14.335085458181823,
"formula_full": "La1 Be1 Cd4",
"formula_reduced": "LaBeCd4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-94095",
"created_at": "2022-09-04T14:35:43.691817Z",
"updated_at": "2022-09-04T14:35:43.691834Z",
"structure_string": "Mg6 Ga1 Ni1\n1.0\n6.028132 0.049540 0.000000\n-2.971163 5.245285 0.000000\n0.000000 0.000000 4.808691\nMg Ga Ni\n6 1 1\ndirect\n0.164088 0.844999 0.250000 Mg\n0.655000 0.335912 0.250000 Mg\n0.662624 0.837375 0.250000 Mg\n0.329461 0.638685 0.750000 Mg\n0.861314 0.170539 0.750000 Mg\n0.836026 0.663973 0.750000 Mg\n0.335866 0.164134 0.750000 Ga\n0.155622 0.344378 0.250000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Mg-Ni",
"density": 2.981221998928921,
"density_atomic": 0.05237141058715905,
"volume": 152.755098827938,
"volume_molar": 11.498908836869424,
"formula_full": "Mg6 Ga1 Ni1",
"formula_reduced": "Mg6GaNi",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-86695",
"created_at": "2022-09-04T14:35:41.048650Z",
"updated_at": "2022-09-04T14:35:41.048673Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368097 0.039047 1.932409\n2.754388 5.741736 1.932409\n-0.037039 -0.023470 9.834079\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397295 0.397295 0.829109 Rb\n0.602705 0.602706 0.170891 Rb\n0.866074 0.866075 0.400908 Hg\n0.133926 0.133926 0.599092 Hg\n0.000000 0.000000 0.000000 Pd\n0.085111 0.085111 0.305976 Cl\n0.106719 0.623961 0.134386 Cl\n0.647880 0.647881 0.503489 Cl\n0.376039 0.893282 0.865614 Cl\n0.352119 0.352120 0.496511 Cl\n0.623961 0.106720 0.134386 Cl\n0.893281 0.376040 0.865614 Cl\n0.914889 0.914890 0.694024 Cl\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.449349676303782,
"density_atomic": 0.03620292627704166,
"volume": 359.08699480583266,
"volume_molar": 16.634403290816255,
"formula_full": "Rb2 Hg2 Pd1 Cl8",
"formula_reduced": "Rb2Hg2PdCl8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-65263",
"created_at": "2022-09-04T14:35:45.089717Z",
"updated_at": "2022-09-04T14:35:45.089741Z",
"structure_string": "Sr1 Be1 Cu4\n1.0\n-0.000000 3.609037 3.609037\n3.609037 -0.000000 3.609037\n3.609037 3.609037 0.000000\nSr Be Cu\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Be\n0.118334 0.627223 0.627223 Cu\n0.627223 0.627223 0.627223 Cu\n0.627223 0.118334 0.627223 Cu\n0.627223 0.627223 0.118334 Cu\n",
"nsites": 6,
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],
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"density": 6.196189851255876,
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"volume": 94.01648261122642,
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"formula_full": "Sr1 Be1 Cu4",
"formula_reduced": "SrBeCu4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-1390",
"created_at": "2022-09-04T14:35:42.788549Z",
"updated_at": "2022-09-04T14:35:42.788584Z",
"structure_string": "Sr1 O1\n1.0\n3.168679 0.000000 1.829438\n1.056226 2.987459 1.829438\n0.000000 0.000000 3.658876\nSr O\n1 1\ndirect\n0.500001 0.500000 0.500001 Sr\n0.000000 0.000000 0.000000 O\n",
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"volume": 34.63601274415661,
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"formula_full": "Sr1 O1",
"formula_reduced": "SrO",
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"spacegroup": 225
},
{
"id": "jvasp-3879",
"created_at": "2022-09-04T14:35:56.351628Z",
"updated_at": "2022-09-04T14:35:56.351648Z",
"structure_string": "Tl2 Sn1 Cl6\n1.0\n6.104373 0.000000 3.524361\n2.034791 5.755258 3.524361\n0.000000 0.000000 7.048723\nTl Sn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.749999 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Sn\n0.247411 0.752589 0.752589 Cl\n0.247411 0.752589 0.247411 Cl\n0.752589 0.247411 0.752589 Cl\n0.752589 0.247411 0.247411 Cl\n0.752588 0.752589 0.247411 Cl\n0.247411 0.247411 0.752589 Cl\n",
"nsites": 9,
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],
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"volume": 247.637439007349,
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"formula_full": "Tl2 Sn1 Cl6",
"formula_reduced": "Tl2SnCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}