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{
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{
"id": "jvasp-91370",
"created_at": "2022-09-04T14:36:08.457850Z",
"updated_at": "2022-09-04T14:36:08.457878Z",
"structure_string": "Nb4 Sb4 O16\n1.0\n4.990959 0.000000 0.000000\n0.000000 5.627729 0.000000\n0.000000 0.000000 11.927566\nNb Sb O\n4 4 16\ndirect\n0.012787 0.894853 0.001508 Nb\n0.987214 0.105147 0.501508 Nb\n0.487213 0.394853 0.001508 Nb\n0.512787 0.605147 0.501508 Nb\n0.954623 0.537023 0.754147 Sb\n0.545377 0.037023 0.754147 Sb\n0.454623 0.962977 0.254147 Sb\n0.045377 0.462977 0.254147 Sb\n0.696482 0.926515 0.437242 O\n0.303518 0.073485 0.937242 O\n0.803518 0.426515 0.437242 O\n0.196482 0.573486 0.937242 O\n0.213453 0.855688 0.543302 O\n0.834626 0.181103 0.649907 O\n0.165374 0.818898 0.149906 O\n0.835589 0.853646 0.838995 O\n0.164411 0.146354 0.338995 O\n0.664411 0.353646 0.838995 O\n0.335589 0.646354 0.338995 O\n0.713453 0.644313 0.043302 O\n0.286547 0.355687 0.543302 O\n0.786547 0.144313 0.043302 O\n0.334626 0.318898 0.149906 O\n0.665374 0.681103 0.649907 O\n",
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{
"id": "jvasp-35996",
"created_at": "2022-09-04T14:37:28.980565Z",
"updated_at": "2022-09-04T14:37:28.980587Z",
"structure_string": "Hf1 N1\n1.0\n2.451558 2.451558 -0.000000\n2.451558 0.000000 -2.451558\n-0.000000 2.451558 -2.451558\nHf N\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750001 0.750001 0.750001 N\n",
"nsites": 2,
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],
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"volume": 29.46839705981446,
"volume_molar": 8.87314175328864,
"formula_full": "Hf1 N1",
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"spacegroup": 216
},
{
"id": "jvasp-22453",
"created_at": "2022-09-04T14:38:31.153167Z",
"updated_at": "2022-09-04T14:38:31.153194Z",
"structure_string": "Ir3 Se8\n1.0\n6.056862 -0.006231 -0.039707\n-0.039927 6.056734 -0.039707\n-0.006196 -0.006231 6.056989\nIr Se\n3 8\ndirect\n0.499999 0.000000 0.500000 Ir\n-0.000001 0.500000 0.500000 Ir\n0.500000 0.500000 -0.000000 Ir\n0.379560 0.115765 0.879052 Se\n0.115764 0.879051 0.379560 Se\n0.879051 0.379561 0.115764 Se\n0.373438 0.373439 0.373439 Se\n0.626560 0.626561 0.626561 Se\n0.120947 0.620439 0.884235 Se\n0.884234 0.120948 0.620439 Se\n0.620439 0.884234 0.120947 Se\n",
"nsites": 11,
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"elements": [
"Ir",
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],
"chemical_system": "Ir-Se",
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"density_atomic": 0.04950607891419228,
"volume": 222.19493527382852,
"volume_molar": 12.164447057982587,
"formula_full": "Ir3 Se8",
"formula_reduced": "Ir3Se8",
"formula_anonymous": "A3B8",
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"spacegroup": 148
},
{
"id": "jvasp-60762",
"created_at": "2022-09-04T14:35:48.540984Z",
"updated_at": "2022-09-04T14:35:48.541011Z",
"structure_string": "Co4 H8 Se4 O16\n1.0\n0.000000 5.637244 -0.026631\n4.742396 0.000000 0.000000\n0.000000 -2.976344 -12.852007\nCo H Se O\n4 8 4 16\ndirect\n0.239308 0.822225 0.235753 Co\n0.760692 0.322225 0.264247 Co\n0.239308 0.677776 0.735753 Co\n0.760692 0.177776 0.764247 Co\n0.283106 0.283976 0.128884 H\n-0.007843 0.819151 0.896520 H\n0.716894 0.783976 0.371116 H\n0.007844 0.319151 0.603481 H\n-0.007843 0.680850 0.396520 H\n0.283107 0.216025 0.628884 H\n0.007843 0.180850 0.103481 H\n0.716894 0.716025 0.871117 H\n0.332734 0.258346 0.904356 Se\n0.332734 0.241654 0.404356 Se\n0.667266 0.758346 0.595644 Se\n0.667266 0.741655 0.095644 Se\n0.308336 0.592546 0.377908 O\n0.517776 0.396417 0.821907 O\n0.065900 0.106548 0.321319 O\n0.177057 0.382245 0.607215 O\n0.308336 0.907455 0.877908 O\n0.934100 0.606548 0.178681 O\n0.065900 0.393452 0.821319 O\n0.691664 0.092546 0.122092 O\n0.934100 0.893453 0.678681 O\n0.482224 0.603584 0.178093 O\n0.691664 0.407455 0.622092 O\n0.517776 0.103584 0.321907 O\n0.177056 0.117755 0.107215 O\n0.482224 0.896417 0.678094 O\n0.822943 0.617755 0.392785 O\n0.822944 0.882246 0.892786 O\n",
"nsites": 32,
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"elements": [
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"H",
"Se",
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],
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"density": 3.9375860175164568,
"density_atomic": 0.09303353020801906,
"volume": 343.9620094867877,
"volume_molar": 6.473086366318409,
"formula_full": "Co4 H8 Se4 O16",
"formula_reduced": "CoH2SeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 14
},
{
"id": "jvasp-115479",
"created_at": "2022-09-04T14:38:49.194436Z",
"updated_at": "2022-09-04T14:38:49.194466Z",
"structure_string": "B1 Br1 N1\n1.0\n2.613982 0.000000 0.000000\n0.000000 5.455845 0.000000\n0.000000 0.000000 4.122332\nB Br N\n1 1 1\ndirect\n0.000000 0.000000 -0.013406 B\n0.500000 0.500000 0.486785 Br\n0.500000 0.000000 -0.013380 N\n",
"nsites": 3,
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"elements": [
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"N"
],
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"density_atomic": 0.05102860229200367,
"volume": 58.790557946951814,
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"formula_full": "B1 Br1 N1",
"formula_reduced": "BBrN",
"formula_anonymous": "ABC",
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"spacegroup": 47
},
{
"id": "jvasp-35475",
"created_at": "2022-09-04T14:37:39.525203Z",
"updated_at": "2022-09-04T14:37:39.525238Z",
"structure_string": "Al1 As1 Pt5\n1.0\n3.981585 -0.000000 0.000000\n0.000000 3.981585 0.000000\n0.000000 -0.000000 7.120675\nAl As Pt\n1 1 5\ndirect\n0.499999 0.499999 0.000000 Al\n0.000000 0.000000 0.500000 As\n0.000000 0.499999 0.270095 Pt\n0.000000 0.499999 0.729905 Pt\n0.499999 0.000000 0.270095 Pt\n0.499999 0.000000 0.729905 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 7,
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"elements": [
"Al",
"As",
"Pt"
],
"chemical_system": "Al-As-Pt",
"density": 15.847542956841487,
"density_atomic": 0.06201045136770509,
"volume": 112.88419686694274,
"volume_molar": 9.71149318731829,
"formula_full": "Al1 As1 Pt5",
"formula_reduced": "AlAsPt5",
"formula_anonymous": "ABC5",
"energy_above_hull": 2.724003078571429,
"spacegroup": 123
},
{
"id": "jvasp-75794",
"created_at": "2022-09-04T14:35:45.096396Z",
"updated_at": "2022-09-04T14:35:45.096414Z",
"structure_string": "Y1 As1 Ru1\n1.0\n-0.000000 3.152667 3.152667\n3.152667 -0.000000 3.152667\n3.152667 3.152667 0.000000\nY As Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 3,
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"elements": [
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"As",
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],
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"density": 7.018795303428967,
"density_atomic": 0.0478692867343379,
"volume": 62.67066431654226,
"volume_molar": 12.58038540123089,
"formula_full": "Y1 As1 Ru1",
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"formula_anonymous": "ABC",
"energy_above_hull": 2.7240259,
"spacegroup": 216
},
{
"id": "jvasp-101204",
"created_at": "2022-09-04T14:36:48.135891Z",
"updated_at": "2022-09-04T14:36:48.135919Z",
"structure_string": "Cu1 Si2 P3\n1.0\n3.750869 0.000000 0.000000\n-1.875434 3.248348 0.000000\n0.000000 0.000000 9.069523\nCu Si P\n1 2 3\ndirect\n0.333334 0.666667 0.734290 Cu\n0.666667 0.333334 0.083124 Si\n0.000000 0.000000 0.432840 Si\n0.333334 0.666667 0.991852 P\n0.666667 0.333334 0.335345 P\n0.000000 0.000000 0.672548 P\n",
"nsites": 6,
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"elements": [
"Cu",
"Si",
"P"
],
"chemical_system": "Cu-P-Si",
"density": 3.195300208083173,
"density_atomic": 0.05429656528603877,
"volume": 110.50422744774936,
"volume_molar": 11.09120020442337,
"formula_full": "Cu1 Si2 P3",
"formula_reduced": "CuSi2P3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.724224025,
"spacegroup": 156
},
{
"id": "jvasp-114146",
"created_at": "2022-09-04T14:38:40.410327Z",
"updated_at": "2022-09-04T14:38:40.410347Z",
"structure_string": "Pb1 C1 O2\n1.0\n4.202093 0.000000 0.000000\n0.000000 4.202093 0.000000\n0.000000 0.000000 4.090159\nPb C O\n1 1 2\ndirect\n0.500000 0.500000 0.673120 Pb\n0.000000 0.000000 0.935615 C\n0.000000 0.000000 0.224043 O\n0.500000 0.500000 0.177223 O\n",
"nsites": 4,
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"elements": [
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"C",
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],
"chemical_system": "C-O-Pb",
"density": 5.7758199402301535,
"density_atomic": 0.05538453075461074,
"volume": 72.22233258096172,
"volume_molar": 10.87332632045214,
"formula_full": "Pb1 C1 O2",
"formula_reduced": "PbCO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.724226955,
"spacegroup": 99
},
{
"id": "jvasp-19061",
"created_at": "2022-09-04T14:37:07.748694Z",
"updated_at": "2022-09-04T14:37:07.748723Z",
"structure_string": "Nb4 Sb4 O16\n1.0\n5.033763 0.000000 0.000000\n0.000000 5.660241 0.000000\n0.000000 0.000000 11.926618\nNb Sb O\n4 4 16\ndirect\n0.750000 0.136774 0.250000 Nb\n0.750000 0.363226 0.750000 Nb\n0.250000 0.863226 0.750000 Nb\n0.250000 0.636774 0.250000 Nb\n0.802009 0.750000 0.000000 Sb\n0.697990 0.750000 0.500000 Sb\n0.197990 0.250000 0.000000 Sb\n0.302009 0.250000 0.500000 Sb\n0.919630 0.077835 0.095138 O\n0.919630 0.422165 0.904862 O\n0.419630 0.922165 0.595139 O\n0.419630 0.577835 0.404862 O\n0.080370 0.922165 0.904862 O\n0.080370 0.577835 0.095138 O\n0.009310 0.347683 0.304320 O\n0.990689 0.652316 0.695680 O\n0.490690 0.347683 0.195680 O\n0.490690 0.152317 0.804320 O\n0.580369 0.422165 0.595139 O\n0.990689 0.847683 0.304320 O\n0.509310 0.652316 0.804320 O\n0.509310 0.847683 0.195680 O\n0.009310 0.152317 0.695680 O\n0.580369 0.077835 0.404862 O\n",
"nsites": 24,
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"density": 5.44684388595526,
"density_atomic": 0.07062626592135127,
"volume": 339.8169177841877,
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"spacegroup": 52
},
{
"id": "jvasp-42959",
"created_at": "2022-09-04T14:35:54.893033Z",
"updated_at": "2022-09-04T14:35:54.893064Z",
"structure_string": "Li4 Mn3 Sb1 O8\n1.0\n6.027577 -0.012922 -0.011768\n2.876177 5.297330 -0.011743\n2.879935 1.709712 5.012933\nLi Mn Sb O\n4 3 1 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.000001 -0.000000 0.500000 Li\n0.500001 0.000000 0.499999 Mn\n0.000001 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.265025 0.265090 0.265216 O\n0.763672 0.230520 0.763699 O\n0.230515 0.763691 0.763712 O\n0.734977 0.734910 0.734783 O\n0.763630 0.763634 0.230543 O\n0.236330 0.769481 0.236301 O\n0.769487 0.236309 0.236287 O\n0.236372 0.236366 0.769456 O\n",
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"density_atomic": 0.09969300676225823,
"volume": 160.4927017414152,
"volume_molar": 6.040685255246871,
"formula_full": "Li4 Mn3 Sb1 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 166
},
{
"id": "jvasp-97755",
"created_at": "2022-09-04T14:35:57.356603Z",
"updated_at": "2022-09-04T14:35:57.356627Z",
"structure_string": "Ce8 Si8 O28\n1.0\n5.444812 0.000000 -0.016665\n0.000000 8.726731 0.000000\n0.005943 0.000000 13.065014\nCe Si O\n8 8 28\ndirect\n0.740107 0.897134 0.090150 Ce\n0.248442 0.694742 0.269904 Ce\n0.240107 0.602866 0.590150 Ce\n0.751557 0.305257 0.730095 Ce\n0.259892 0.102866 0.909849 Ce\n0.759892 0.397134 0.409849 Ce\n0.251558 0.194743 0.230096 Ce\n0.748442 0.805257 0.769904 Ce\n0.729428 0.249572 0.024130 Si\n0.228831 0.500492 0.822433 Si\n0.728831 0.999508 0.322433 Si\n0.770572 0.749572 0.475869 Si\n0.271168 0.000492 0.677566 Si\n0.229427 0.250428 0.524130 Si\n0.771168 0.499508 0.177566 Si\n0.270572 0.750428 0.975869 Si\n0.477442 0.523609 0.752423 O\n0.983368 0.157385 0.053950 O\n0.483368 0.342615 0.553950 O\n0.767246 0.927644 0.437213 O\n0.839304 0.739525 0.596545 O\n0.645761 0.178052 0.328028 O\n0.732754 0.427644 0.062787 O\n0.160696 0.260475 0.403454 O\n0.354238 0.821948 0.671971 O\n0.502818 0.917775 0.260047 O\n0.522557 0.476391 0.247576 O\n0.145761 0.321948 0.828028 O\n0.493068 0.852302 0.920848 O\n0.497181 0.082225 0.739953 O\n0.854239 0.678052 0.171971 O\n0.660695 0.239525 0.903454 O\n0.997182 0.417775 0.239953 O\n0.267246 0.572356 0.937213 O\n0.977442 0.976391 0.252423 O\n0.506931 0.147698 0.079152 O\n0.016631 0.842615 0.946050 O\n0.339304 0.760475 0.096546 O\n0.993068 0.647698 0.420848 O\n0.006931 0.352302 0.579152 O\n0.002818 0.582225 0.760047 O\n0.232753 0.072356 0.562787 O\n0.516631 0.657385 0.446050 O\n0.022557 0.023609 0.747576 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 4.79765007047309,
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"volume": 620.7903568449608,
"volume_molar": 8.496561162206781,
"formula_full": "Ce8 Si8 O28",
"formula_reduced": "Ce2Si2O7",
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}
]
}