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{
"id": "jvasp-10031",
"created_at": "2022-09-04T14:37:12.070274Z",
"updated_at": "2022-09-04T14:37:12.070300Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n6.995636 -0.034419 -0.011898\n3.468010 6.075607 -0.011898\n3.478166 2.008121 5.679823\nCa Bi O\n2 4 8\ndirect\n0.125000 0.625000 0.624999 Ca\n0.625001 0.125000 0.624999 Ca\n-0.001447 -0.001447 0.001447 Bi\n0.251448 0.251448 0.248552 Bi\n0.625000 0.625000 0.125000 Bi\n0.625001 0.625000 0.624999 Bi\n0.383290 0.383290 0.383425 O\n0.380685 0.850067 0.384625 O\n0.383291 0.383290 0.849996 O\n0.850067 0.380685 0.384625 O\n0.399934 0.869316 0.865374 O\n0.869317 0.399934 0.865374 O\n0.866711 0.866711 0.400003 O\n0.866711 0.866711 0.866574 O\n",
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],
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"volume": 242.42312344064166,
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"formula_full": "Ca2 Bi4 O8",
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{
"id": "jvasp-13318",
"created_at": "2022-09-04T14:37:11.952925Z",
"updated_at": "2022-09-04T14:37:11.952946Z",
"structure_string": "Ba2 Nd4 Se8\n1.0\n7.956276 -0.012218 -0.000000\n-2.663611 7.497176 -0.000000\n-2.646331 -3.742479 6.503326\nBa Nd Se\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ba\n0.875001 0.125000 0.750000 Ba\n0.125964 0.750000 0.875964 Nd\n0.250000 0.625964 0.375964 Nd\n0.374037 0.250000 0.624037 Nd\n0.750001 0.874037 0.124036 Nd\n0.015777 0.856027 0.496244 Se\n0.019534 0.359783 0.503757 Se\n0.480467 0.984224 0.340250 Se\n0.143974 0.140217 0.159750 Se\n0.356027 0.515777 0.996244 Se\n0.640218 0.643974 0.659751 Se\n0.484225 0.980467 0.840250 Se\n0.859783 0.519534 0.003756 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Nd",
"Se"
],
"chemical_system": "Ba-Nd-Se",
"density": 6.35290876019461,
"density_atomic": 0.03610954149833972,
"volume": 387.70915993612675,
"volume_molar": 16.677422393405056,
"formula_full": "Ba2 Nd4 Se8",
"formula_reduced": "Ba(NdSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1112860623809522,
"spacegroup": 122
},
{
"id": "jvasp-12438",
"created_at": "2022-09-04T14:37:18.882587Z",
"updated_at": "2022-09-04T14:37:18.882602Z",
"structure_string": "Cd2 In4 Se8\n1.0\n7.057898 -0.000000 4.074879\n2.352633 6.654249 4.074879\n-0.000000 0.000000 8.149757\nCd In Se\n2 4 8\ndirect\n0.875000 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.740925 0.740925 0.740926 Se\n0.259075 0.259075 0.722777 Se\n0.259075 0.722776 0.259075 Se\n0.722776 0.259075 0.259075 Se\n0.740925 0.277224 0.740925 Se\n0.277223 0.740925 0.740926 Se\n0.259075 0.259075 0.259075 Se\n0.740925 0.740925 0.277224 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"In",
"Se"
],
"chemical_system": "Cd-In-Se",
"density": 5.708359451222767,
"density_atomic": 0.03657707310689186,
"volume": 382.7534247775041,
"volume_molar": 16.46425000273001,
"formula_full": "Cd2 In4 Se8",
"formula_reduced": "Cd(InSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.5079357242857139,
"spacegroup": 227
},
{
"id": "jvasp-48368",
"created_at": "2022-09-04T14:37:11.903276Z",
"updated_at": "2022-09-04T14:37:11.903298Z",
"structure_string": "Li1 Co5 O3 F5\n1.0\n-4.253665 4.427895 -0.178339\n4.302409 -0.128030 4.302409\n4.124070 4.299865 0.048744\nLi Co O F\n1 5 3 5\ndirect\n0.623001 0.741835 0.623002 Li\n0.600191 0.216723 0.146649 Co\n0.963254 0.045554 0.963256 Co\n0.624101 0.243275 0.624103 Co\n0.289650 0.487312 0.289651 Co\n0.146648 0.763181 0.600192 Co\n0.399770 0.228055 0.399771 O\n0.847551 0.297290 0.847554 O\n0.390339 0.757312 0.390340 O\n0.873239 0.226280 0.381386 F\n0.875727 0.760539 0.373283 F\n0.373282 0.258092 0.875729 F\n0.861860 0.740113 0.861862 F\n0.381385 0.734427 0.873240 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.826484414714551,
"density_atomic": 0.09152571533894928,
"volume": 152.9624756075763,
"volume_molar": 6.5797254221920785,
"formula_full": "Li1 Co5 O3 F5",
"formula_reduced": "LiCo5O3F5",
"formula_anonymous": "AB3C5D5",
"energy_above_hull": 1.9784276008928572,
"spacegroup": 8
},
{
"id": "jvasp-22400",
"created_at": "2022-09-04T14:37:11.887216Z",
"updated_at": "2022-09-04T14:37:11.887228Z",
"structure_string": "Ba6 Mn2 N6\n1.0\n4.070851 -7.050921 0.000000\n4.070851 7.050920 0.000000\n0.000000 0.000000 5.553331\nBa Mn N\n6 2 6\ndirect\n0.911630 0.637916 0.750000 Ba\n0.273714 0.911630 0.250000 Ba\n0.637916 0.726286 0.250000 Ba\n0.362083 0.273714 0.750000 Ba\n0.726286 0.088370 0.750000 Ba\n0.088370 0.362083 0.250000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.317151 0.869784 0.750000 N\n0.447367 0.317151 0.250000 N\n0.869784 0.552633 0.250000 N\n0.130215 0.447367 0.750000 N\n0.552633 0.682849 0.750000 N\n0.682849 0.130215 0.250000 N\n",
"nsites": 14,
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"elements": [
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"N"
],
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"density": 5.301885796471696,
"density_atomic": 0.043915057466412416,
"volume": 318.79726015860575,
"volume_molar": 13.713156961267597,
"formula_full": "Ba6 Mn2 N6",
"formula_reduced": "Ba3MnN3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.9714321287684724,
"spacegroup": 176
},
{
"id": "jvasp-10890",
"created_at": "2022-09-04T14:37:18.927819Z",
"updated_at": "2022-09-04T14:37:18.927852Z",
"structure_string": "K1 Cr5 S8\n1.0\n3.407885 0.000000 -0.660016\n-0.412037 8.376246 -2.127482\n-0.043068 0.014013 8.905650\nK Cr S\n1 5 8\ndirect\n0.499999 0.500000 -0.000000 K\n0.703941 0.334919 0.407884 Cr\n0.346229 0.027637 0.692460 Cr\n0.653768 0.972363 0.307539 Cr\n0.000000 0.000000 0.000000 Cr\n0.296056 0.665081 0.592115 Cr\n0.237343 0.153331 0.474688 S\n0.762655 0.846669 0.525312 S\n0.168842 0.488952 0.337686 S\n0.831155 0.511049 0.662314 S\n0.084235 0.818351 0.168473 S\n0.915762 0.181649 0.831527 S\n0.426138 0.844984 0.852279 S\n0.573860 0.155016 0.147721 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Cr",
"S"
],
"chemical_system": "Cr-K-S",
"density": 3.631091272111228,
"density_atomic": 0.055100406741096696,
"volume": 254.08160897582061,
"volume_molar": 10.929394384140508,
"formula_full": "K1 Cr5 S8",
"formula_reduced": "KCr5S8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 3.3061625,
"spacegroup": 12
},
{
"id": "jvasp-34813",
"created_at": "2022-09-04T14:37:11.890048Z",
"updated_at": "2022-09-04T14:37:11.890064Z",
"structure_string": "Li2 Mn4 O8\n1.0\n4.971963 -0.000000 2.870565\n1.657321 4.687612 2.870565\n-0.000000 -0.000000 5.741129\nLi Mn O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.874999 0.875000 0.874999 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.262316 0.262317 0.713049 O\n0.737683 0.737683 0.737683 O\n0.737683 0.737683 0.286950 O\n0.262316 0.713049 0.262316 O\n0.262316 0.262317 0.262316 O\n0.286951 0.737683 0.737683 O\n0.737683 0.286951 0.737683 O\n0.713049 0.262317 0.262316 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.487825412956823,
"density_atomic": 0.10462878567404885,
"volume": 133.80638903345726,
"volume_molar": 5.755720781048571,
"formula_full": "Li2 Mn4 O8",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.776309783251232,
"spacegroup": 227
},
{
"id": "jvasp-50858",
"created_at": "2022-09-04T14:37:18.981025Z",
"updated_at": "2022-09-04T14:37:18.981061Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n1.662993 5.544034 0.000000\n-1.662993 5.544034 0.000000\n0.000000 -0.000000 10.978623\nTb Ca O\n4 2 8\ndirect\n0.367892 0.367892 0.425075 Tb\n0.367892 0.367892 0.074925 Tb\n0.632107 0.632107 0.574925 Tb\n0.632107 0.632107 0.925075 Tb\n0.112867 0.112867 0.250000 Ca\n0.887133 0.887133 0.750000 Ca\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.267598 0.267598 0.614174 O\n0.469015 0.469015 0.250000 O\n0.530985 0.530985 0.750000 O\n0.732401 0.732401 0.385826 O\n0.267598 0.267598 0.885826 O\n0.732401 0.732401 0.114174 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.92183936745011,
"density_atomic": 0.06915663636589942,
"volume": 202.43899552788673,
"volume_molar": 8.707972331299604,
"formula_full": "Ca2 Tb4 O8",
"formula_reduced": "CaTb2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4553644599999995,
"spacegroup": 63
},
{
"id": "jvasp-10570",
"created_at": "2022-09-04T14:37:18.992041Z",
"updated_at": "2022-09-04T14:37:18.992059Z",
"structure_string": "K2 Sb4 Se8\n1.0\n6.412547 0.202062 -0.061706\n1.792753 6.868781 -0.101325\n1.015215 1.402270 9.431720\nK Sb Se\n2 4 8\ndirect\n0.818683 0.811479 0.438515 K\n0.181318 0.188521 0.561484 K\n0.551384 0.401795 0.831121 Sb\n0.448617 0.598205 0.168878 Sb\n0.844954 0.813551 0.949539 Sb\n0.155047 0.186449 0.050460 Sb\n0.233177 0.855865 0.874136 Se\n0.766824 0.144135 0.125863 Se\n0.080733 0.496037 0.217580 Se\n0.919268 0.503962 0.782419 Se\n0.608754 0.393638 0.415293 Se\n0.391247 0.606362 0.584706 Se\n0.685457 0.066250 0.717691 Se\n0.314544 0.933749 0.282308 Se\n",
"nsites": 14,
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"elements": [
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"density": 4.810293369650586,
"density_atomic": 0.03388337106404731,
"volume": 413.1820288346399,
"volume_molar": 17.773145265318426,
"formula_full": "K2 Sb4 Se8",
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"spacegroup": 2
},
{
"id": "jvasp-10812",
"created_at": "2022-09-04T14:37:11.885554Z",
"updated_at": "2022-09-04T14:37:11.885571Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.271525 0.000000 -3.292631\n-1.728673 6.028576 -3.292631\n-0.289861 -0.384659 7.066950\nZn Cr S\n2 4 8\ndirect\n0.375001 0.625000 0.750001 Zn\n0.625001 0.375000 0.250001 Zn\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.760233 0.780691 0.520465 S\n0.760229 0.239768 0.979537 S\n0.219310 0.239768 0.979536 S\n0.239768 0.219310 0.479536 S\n0.239769 0.760229 0.479537 S\n0.239772 0.760232 0.020465 S\n0.760233 0.239772 0.520465 S\n0.780691 0.760232 0.020465 S\n",
"nsites": 14,
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"density_atomic": 0.055709519689273776,
"volume": 251.30354880254941,
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-47675",
"created_at": "2022-09-04T14:37:19.119173Z",
"updated_at": "2022-09-04T14:37:19.119186Z",
"structure_string": "Li2 Cr2 Co2 O8\n1.0\n-2.866211 1.625003 4.672870\n-2.866211 4.947292 -0.025555\n-2.866211 -1.625003 -4.672870\nLi Cr Co O\n2 2 2 8\ndirect\n0.750000 0.126915 0.623085 Li\n0.249999 0.873085 0.376915 Li\n0.500000 -0.000000 0.000000 Cr\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.524364 0.738281 0.786084 O\n0.975635 0.738280 0.237353 O\n0.971641 0.288551 0.239807 O\n0.528358 0.731834 0.239807 O\n0.471641 0.268166 0.760193 O\n0.028358 0.711449 0.760193 O\n0.024364 0.261720 0.762647 O\n0.475635 0.261719 0.213916 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10545306697275571,
"volume": 132.76048200302193,
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"formula_full": "Li2 Cr2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-9160",
"created_at": "2022-09-04T14:37:19.122726Z",
"updated_at": "2022-09-04T14:37:19.122744Z",
"structure_string": "Th6 Sb8\n1.0\n7.727157 0.000000 -2.731962\n-3.863578 6.691913 -2.731962\n-0.000000 -0.000000 8.195887\nTh Sb\n6 8\ndirect\n0.750000 0.875000 0.125000 Th\n0.625000 0.375000 0.250000 Th\n0.875000 0.125000 0.750001 Th\n0.125000 0.750000 0.875000 Th\n0.375000 0.250000 0.625000 Th\n0.250000 0.625000 0.375000 Th\n0.659110 0.659109 0.659110 Sb\n0.340890 0.500000 0.000000 Sb\n0.500000 -0.000000 0.340891 Sb\n-0.000000 0.340890 0.500000 Sb\n0.500000 -0.000000 0.840891 Sb\n-0.000000 0.840890 0.500000 Sb\n0.159110 0.159110 0.159110 Sb\n0.840890 0.500000 0.000000 Sb\n",
"nsites": 14,
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],
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"density": 9.271594967340395,
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"volume": 423.8049105082218,
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"formula_full": "Th6 Sb8",
"formula_reduced": "Th3Sb4",
"formula_anonymous": "A3B4",
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"spacegroup": 220
}
]
}