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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=1093",
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"results": [
{
"id": "jvasp-67112",
"created_at": "2022-09-04T14:35:42.120339Z",
"updated_at": "2022-09-04T14:35:42.120364Z",
"structure_string": "Mn1 Be2 Si1\n1.0\n2.961487 0.000000 0.000000\n-0.000000 2.961487 -0.000000\n0.000000 0.000000 4.626757\nMn Be Si\n1 2 1\ndirect\n0.500001 0.500001 0.000000 Mn\n0.000000 0.000000 0.771585 Be\n0.000000 0.000000 0.228415 Be\n0.500001 0.500001 0.500000 Si\n",
"nsites": 4,
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"density": 4.135043443241263,
"density_atomic": 0.0985742858766904,
"volume": 40.57853388868293,
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"formula_full": "Mn1 Be2 Si1",
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{
"id": "jvasp-92675",
"created_at": "2022-09-04T14:36:11.807205Z",
"updated_at": "2022-09-04T14:36:11.807227Z",
"structure_string": "Pd1 N2 Cl2\n1.0\n0.953119 -0.278197 3.191800\n3.170042 0.723261 0.772640\n-0.607280 9.005593 -1.646032\nPd N Cl\n1 2 2\ndirect\n0.219976 0.005713 -0.001997 Pd\n0.068094 0.617700 0.858902 N\n0.884035 0.881581 0.137095 N\n0.112315 0.714346 0.334200 Cl\n-0.157418 -0.218341 0.661800 Cl\n",
"nsites": 5,
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"elements": [
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],
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"volume": 83.43408503000173,
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"formula_full": "Pd1 N2 Cl2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 5
},
{
"id": "jvasp-43466",
"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 5.099517517255238,
"density_atomic": 0.09971426086991067,
"volume": 140.401181113549,
"volume_molar": 6.039397682400326,
"formula_full": "Li2 Fe3 Sb1 O8",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.758315757142857,
"spacegroup": 166
},
{
"id": "jvasp-12111",
"created_at": "2022-09-04T14:35:50.930295Z",
"updated_at": "2022-09-04T14:35:50.930323Z",
"structure_string": "Cr2 P2 S8\n1.0\n6.132601 0.011559 0.184732\n0.123361 6.063230 2.528882\n0.013026 0.007205 6.570618\nCr P S\n2 2 8\ndirect\n0.000000 0.253898 0.746102 Cr\n0.000000 0.746102 0.253898 Cr\n0.835413 0.296475 0.296474 P\n0.164587 0.703526 0.703525 P\n0.298907 0.399072 0.868684 S\n0.701094 0.131316 0.600928 S\n0.701093 0.600929 0.131315 S\n0.298907 0.868685 0.399071 S\n0.807268 0.104773 0.104773 S\n0.192733 0.895228 0.895227 S\n0.852794 0.628766 0.628765 S\n0.147207 0.371235 0.371234 S\n",
"nsites": 12,
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"elements": [
"Cr",
"P",
"S"
],
"chemical_system": "Cr-P-S",
"density": 2.8728949808026107,
"density_atomic": 0.04914355708589064,
"volume": 244.1825686127482,
"volume_molar": 12.254181661036064,
"formula_full": "Cr2 P2 S8",
"formula_reduced": "CrPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.758248816666667,
"spacegroup": 12
},
{
"id": "jvasp-44383",
"created_at": "2022-09-04T14:38:12.635555Z",
"updated_at": "2022-09-04T14:38:12.635573Z",
"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.102090 0.189836 0.238407\n-2.265140 6.464248 0.182644\n-0.868523 -2.756539 6.462748\nLi Ni P O\n2 1 4 12\ndirect\n0.665048 0.726455 0.569896 Li\n0.334953 0.273546 0.430104 Li\n0.000000 0.000000 0.000000 Ni\n0.341565 0.795427 0.208670 P\n0.860887 0.420194 0.228114 P\n0.139114 0.579807 0.771887 P\n0.658436 0.204574 0.791330 P\n0.285465 0.995334 0.186212 O\n0.934873 0.339811 0.735298 O\n0.029415 0.266259 0.199312 O\n0.696090 0.438294 0.390093 O\n0.303911 0.561707 0.609907 O\n0.714535 0.004667 0.813788 O\n0.065128 0.660189 0.264702 O\n0.660602 0.360293 0.014488 O\n0.339399 0.639708 0.985512 O\n0.598516 0.833454 0.348683 O\n-0.029414 0.733741 0.800687 O\n0.401484 0.166547 0.651317 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.914941787562749,
"density_atomic": 0.08585872849457556,
"volume": 221.29375001401746,
"volume_molar": 7.014011115224553,
"formula_full": "Li2 Ni1 P4 O12",
"formula_reduced": "Li2Ni(PO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 2
},
{
"id": "jvasp-74625",
"created_at": "2022-09-04T14:35:56.001475Z",
"updated_at": "2022-09-04T14:35:56.001500Z",
"structure_string": "Mn1 Be2 Co1\n1.0\n2.544120 -0.000000 -0.000000\n-0.000000 2.544120 -0.000000\n0.000000 0.000000 5.554953\nMn Be Co\n1 2 1\ndirect\n0.500000 0.500000 0.760396 Mn\n0.000000 0.000000 0.022883 Be\n0.500000 0.500000 0.238769 Be\n0.000000 0.000000 0.477951 Co\n",
"nsites": 4,
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"elements": [
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"Be",
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"density": 6.091494347585269,
"density_atomic": 0.11125112680049597,
"volume": 35.954692011103006,
"volume_molar": 5.413105406832745,
"formula_full": "Mn1 Be2 Co1",
"formula_reduced": "MnBe2Co",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-53375",
"created_at": "2022-09-04T14:38:06.395381Z",
"updated_at": "2022-09-04T14:38:06.395399Z",
"structure_string": "Fe4 Rh2 S8\n1.0\n5.845327 -0.031443 3.311951\n1.915477 5.417787 3.317703\n-0.054430 -0.031443 6.718178\nFe Rh S\n4 2 8\ndirect\n0.001389 0.998612 0.001387 Fe\n0.248612 0.251389 0.248611 Fe\n0.625000 0.125001 0.625000 Fe\n0.625000 0.625001 0.624999 Fe\n0.125000 0.625001 0.624999 Rh\n0.625000 0.625001 0.124999 Rh\n0.384845 0.365341 0.384845 S\n0.392091 0.373453 0.861004 S\n0.384846 0.864970 0.384844 S\n0.861005 0.373453 0.392090 S\n0.388996 0.876549 0.857908 S\n0.857910 0.876549 0.388994 S\n0.865155 0.385032 0.865154 S\n0.865155 0.884661 0.865154 S\n",
"nsites": 14,
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"elements": [
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"Rh",
"S"
],
"chemical_system": "Fe-Rh-S",
"density": 5.307068058597831,
"density_atomic": 0.06525179738395478,
"volume": 214.55347685859388,
"volume_molar": 9.229080272784678,
"formula_full": "Fe4 Rh2 S8",
"formula_reduced": "Fe2RhS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7581534285714286,
"spacegroup": 74
},
{
"id": "jvasp-67366",
"created_at": "2022-09-04T14:35:56.531273Z",
"updated_at": "2022-09-04T14:35:56.531297Z",
"structure_string": "Mn1 Be2 Co1\n1.0\n2.544107 0.000000 -0.000000\n0.000000 2.544107 -0.000000\n-0.000000 0.000000 5.554564\nMn Be Co\n1 2 1\ndirect\n0.500001 0.500001 0.760391 Mn\n0.000000 0.000000 0.022885 Be\n0.500001 0.500001 0.238748 Be\n0.000000 0.000000 0.477975 Co\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.091983207898431,
"density_atomic": 0.11126005503018542,
"volume": 35.95180677301283,
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"formula_full": "Mn1 Be2 Co1",
"formula_reduced": "MnBe2Co",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-112782",
"created_at": "2022-09-04T14:38:42.456118Z",
"updated_at": "2022-09-04T14:38:42.456146Z",
"structure_string": "Mn4 As4 O16\n1.0\n4.929864 0.000002 -0.000006\n-0.000003 5.936144 -0.000176\n0.000016 -0.000299 10.153648\nMn As O\n4 4 16\ndirect\n0.564447 0.249989 0.772907 Mn\n0.064447 0.750010 0.727092 Mn\n0.935554 0.249992 0.272907 Mn\n0.435555 0.750007 0.227092 Mn\n0.402177 0.250011 0.089744 As\n0.097820 0.250020 0.589745 As\n0.902175 0.749988 0.410255 As\n0.597820 0.749978 0.910255 As\n0.736565 0.530240 0.328319 O\n0.763431 0.530225 0.828321 O\n0.263432 0.469774 0.671679 O\n0.236566 0.469758 0.171680 O\n0.263461 0.030313 0.671692 O\n0.236545 0.030300 0.171689 O\n0.253422 0.750006 0.888728 O\n0.661944 0.750002 0.075867 O\n0.753421 0.249992 0.611272 O\n0.746581 0.249991 0.111271 O\n0.736544 0.969700 0.328310 O\n0.838057 0.750007 0.575867 O\n0.338057 0.249991 0.924132 O\n0.161944 0.249997 0.424132 O\n0.246581 0.750008 0.388727 O\n0.763461 0.969686 0.828307 O\n",
"nsites": 24,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 4.333408750721552,
"density_atomic": 0.08076994226286244,
"volume": 297.1402396437649,
"volume_molar": 7.455918119145353,
"formula_full": "Mn4 As4 O16",
"formula_reduced": "MnAsO4",
"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-29340",
"created_at": "2022-09-04T14:37:05.490295Z",
"updated_at": "2022-09-04T14:37:05.490312Z",
"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
"nsites": 37,
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],
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"density_atomic": 0.10346020983811295,
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"formula_full": "Zn3 As2 H16 O16",
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"spacegroup": 12
},
{
"id": "jvasp-16162",
"created_at": "2022-09-04T14:36:48.838147Z",
"updated_at": "2022-09-04T14:36:48.838171Z",
"structure_string": "Sc3 Mn3 Si3\n1.0\n3.262792 -5.651322 0.000000\n3.262792 5.651322 -0.000000\n0.000000 0.000000 3.824163\nSc Mn Si\n3 3 3\ndirect\n0.582839 0.582839 0.500000 Sc\n-0.000000 0.417161 0.500000 Sc\n0.417161 -0.000000 0.500000 Sc\n0.769512 -0.000000 0.000000 Mn\n-0.000000 0.769512 0.000000 Mn\n0.230488 0.230488 0.000000 Mn\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
"nsites": 9,
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],
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"density_atomic": 0.06381704293405786,
"volume": 141.02815778066838,
"volume_molar": 9.436571303096379,
"formula_full": "Sc3 Mn3 Si3",
"formula_reduced": "ScMnSi",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-117686",
"created_at": "2022-09-04T14:38:53.207159Z",
"updated_at": "2022-09-04T14:38:53.207185Z",
"structure_string": "Ag1 B2\n1.0\n4.384879 0.000000 -0.003386\n0.000000 2.903912 0.000000\n0.002656 0.000000 3.155989\nAg B\n1 2\ndirect\n0.466678 0.000000 0.133279 Ag\n-0.033319 0.000000 -0.115884 B\n-0.033359 0.000000 0.382604 B\n",
"nsites": 3,
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],
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"volume": 40.18618951759873,
"volume_molar": 8.066896329433868,
"formula_full": "Ag1 B2",
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}
]
}