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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3865",
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"results": [
{
"id": "jvasp-69533",
"created_at": "2022-09-04T14:36:13.941214Z",
"updated_at": "2022-09-04T14:36:13.941235Z",
"structure_string": "Ca4 Ta1 Be1\n1.0\n-0.000000 4.410687 4.410687\n4.410687 0.000000 4.410687\n4.410687 4.410687 0.000000\nCa Ta Be\n4 1 1\ndirect\n0.125685 0.624772 0.624772 Ca\n0.624772 0.624772 0.624772 Ca\n0.624772 0.125685 0.624772 Ca\n0.624772 0.624772 0.125685 Ca\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Be\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-40138",
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"updated_at": "2022-09-04T14:37:28.338563Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n3.830069 -6.255610 0.000000\n-3.153956 -6.231352 2.327709\n-3.182210 -6.248650 -11.344364\nCa Sn S\n8 2 12\ndirect\n0.675505 0.542313 0.846965 Ca\n0.935217 0.042313 0.346965 Ca\n0.193262 0.216347 0.046129 Ca\n0.544262 0.716347 0.546129 Ca\n0.018731 0.831215 0.885574 Ca\n0.264480 0.331215 0.385574 Ca\n0.333542 0.249715 0.704257 Ca\n0.712485 0.749715 0.204257 Ca\n0.340826 0.663075 0.110247 Sn\n0.885854 0.163074 0.610247 Sn\n0.364752 0.854856 0.743194 S\n0.037198 0.354856 0.243194 S\n0.986644 0.941404 0.083795 S\n-0.011842 0.441404 0.583795 S\n0.124038 0.858372 0.523421 S\n0.613605 0.952570 0.367967 S\n0.586736 0.331746 0.514532 S\n0.566987 0.831746 0.014532 S\n0.065858 0.452570 0.867967 S\n0.697664 0.164793 0.789717 S\n0.494168 0.358372 0.023421 S\n0.347826 0.664793 0.289718 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Sn",
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],
"chemical_system": "Ca-S-Sn",
"density": 2.6241129857426713,
"density_atomic": 0.03687444433599925,
"volume": 596.6191598586927,
"volume_molar": 16.331475276281765,
"formula_full": "Ca8 Sn2 S12",
"formula_reduced": "Ca4SnS6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.9520248527272728,
"spacegroup": 9
},
{
"id": "jvasp-40208",
"created_at": "2022-09-04T14:38:36.246256Z",
"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-S-Sn",
"density": 3.163240493835212,
"density_atomic": 0.04445034803952746,
"volume": 494.93425744240534,
"volume_molar": 13.548017114837467,
"formula_full": "Ca8 Sn2 S12",
"formula_reduced": "Ca4SnS6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-9787",
"created_at": "2022-09-04T14:37:17.234323Z",
"updated_at": "2022-09-04T14:37:17.234340Z",
"structure_string": "Ca4 Sm1 B3 O10\n1.0\n3.562970 -0.004888 0.315843\n1.266981 7.141531 3.664223\n-0.007481 0.002837 9.007595\nCa Sm B O\n4 1 3 10\ndirect\n0.669627 0.528705 0.225815 Ca\n0.340502 0.083530 0.365157 Ca\n0.340502 0.448688 0.634843 Ca\n0.669627 0.754521 0.774185 Ca\n0.000292 0.000078 -0.000000 Sm\n0.914329 0.757916 0.388890 B\n0.296686 0.376923 -0.000000 B\n0.914329 0.146807 0.611110 B\n0.916738 0.947678 0.286988 O\n0.916739 0.234666 0.713012 O\n0.246772 0.537533 0.850386 O\n0.718379 0.700711 0.537798 O\n0.112413 0.966989 0.657449 O\n0.112413 0.624438 0.342551 O\n0.246772 0.387918 0.149614 O\n0.397031 0.203170 -0.000000 O\n0.580395 0.823316 -0.000000 O\n0.718379 0.238511 0.462201 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Sm",
"B",
"O"
],
"chemical_system": "B-Ca-O-Sm",
"density": 3.6443519842703513,
"density_atomic": 0.07852180414694179,
"volume": 229.23569059003913,
"volume_molar": 7.669386644161239,
"formula_full": "Ca4 Sm1 B3 O10",
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"formula_anonymous": "AB3C4D10",
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"spacegroup": 8
},
{
"id": "jvasp-65042",
"created_at": "2022-09-04T14:36:15.102622Z",
"updated_at": "2022-09-04T14:36:15.102652Z",
"structure_string": "Ca4 Sc1 Be1\n1.0\n0.000000 4.622274 4.622274\n4.622274 0.000000 4.622274\n4.622274 4.622274 0.000000\nCa Sc Be\n4 1 1\ndirect\n0.125756 0.624747 0.624747 Ca\n0.624747 0.624747 0.624747 Ca\n0.624747 0.125756 0.624747 Ca\n0.624747 0.624747 0.125756 Ca\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Be\n",
"nsites": 6,
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"elements": [
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"Sc",
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],
"chemical_system": "Be-Ca-Sc",
"density": 1.8014983626514693,
"density_atomic": 0.03037765156817361,
"volume": 197.51362235934477,
"volume_molar": 19.82424726442429,
"formula_full": "Ca4 Sc1 Be1",
"formula_reduced": "Ca4ScBe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.625672171666667,
"spacegroup": 216
},
{
"id": "jvasp-13291",
"created_at": "2022-09-04T14:37:04.798343Z",
"updated_at": "2022-09-04T14:37:04.798378Z",
"structure_string": "Ca8 Sb4 S2\n1.0\n7.980778 0.128602 0.000000\n-2.539012 7.567217 0.000000\n-2.720883 -3.847910 6.442029\nCa Sb S\n8 4 2\ndirect\n-0.000351 0.869410 0.511450 Ca\n0.511802 0.000352 0.369762 Ca\n0.130590 0.142040 0.130239 Ca\n0.369410 0.499648 0.011450 Ca\n0.642041 0.630590 0.630239 Ca\n0.500352 0.011801 0.869762 Ca\n0.857961 0.488199 0.988550 Ca\n0.988199 0.357960 0.488550 Ca\n0.123454 0.750000 0.873454 Sb\n0.250000 0.623454 0.373453 Sb\n0.376547 0.250000 0.626547 Sb\n0.750000 0.876547 0.126547 Sb\n0.625000 0.375000 0.250000 S\n0.875001 0.125000 0.750000 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"S"
],
"chemical_system": "Ca-S-Sb",
"density": 3.700983174938429,
"density_atomic": 0.035791687362613615,
"volume": 391.1522767329424,
"volume_molar": 16.825529064858944,
"formula_full": "Ca8 Sb4 S2",
"formula_reduced": "Ca4Sb2S",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3484876971428573,
"spacegroup": 122
},
{
"id": "jvasp-3243",
"created_at": "2022-09-04T14:36:44.724689Z",
"updated_at": "2022-09-04T14:36:44.724701Z",
"structure_string": "Ca4 Sb2 O1\n1.0\n4.514284 -0.000000 -1.242098\n-0.341761 4.501329 -1.242098\n-0.017263 -0.018624 8.761670\nCa Sb O\n4 2 1\ndirect\n0.664884 0.664885 0.329769 Ca\n0.335116 0.335116 0.670231 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.860370 0.860370 0.720739 Sb\n0.139630 0.139631 0.279261 Sb\n0.500000 0.500000 -0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 3.9202814361801903,
"density_atomic": 0.03936327927104894,
"volume": 177.83071252268323,
"volume_molar": 15.2988797466099,
"formula_full": "Ca4 Sb2 O1",
"formula_reduced": "Ca4Sb2O",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3774967685714288,
"spacegroup": 139
},
{
"id": "jvasp-117237",
"created_at": "2022-09-04T14:38:49.563159Z",
"updated_at": "2022-09-04T14:38:49.563181Z",
"structure_string": "Ca8 Ru2 N8\n1.0\n5.920323 -0.015455 1.230553\n1.700225 5.330127 2.186298\n0.005258 0.036112 8.657060\nCa Ru N\n8 2 8\ndirect\n0.783642 0.582240 0.153044 Ca\n0.216357 0.417759 0.846956 Ca\n0.725843 0.210080 0.981126 Ca\n0.274156 0.789919 0.018875 Ca\n0.733249 0.487862 0.569234 Ca\n0.266750 0.512137 0.430766 Ca\n0.209041 0.952735 0.621010 Ca\n0.790959 0.047264 0.378990 Ca\n0.299094 0.141276 0.242915 Ru\n0.700906 0.858724 0.757085 Ru\n0.981821 0.683001 0.617618 N\n0.018178 0.316998 0.382382 N\n0.946274 0.844955 0.888829 N\n0.053725 0.155044 0.111172 N\n0.520226 0.621053 0.797019 N\n0.479773 0.378947 0.202981 N\n0.508025 0.830843 0.336234 N\n0.491974 0.169156 0.663766 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ru",
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],
"chemical_system": "Ca-N-Ru",
"density": 3.8615461025432096,
"density_atomic": 0.06593798524143898,
"volume": 272.98377307239633,
"volume_molar": 9.133037259099268,
"formula_full": "Ca8 Ru2 N8",
"formula_reduced": "Ca4RuN4",
"formula_anonymous": "AB4C4",
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"spacegroup": 2
},
{
"id": "jvasp-116744",
"created_at": "2022-09-04T14:38:51.257608Z",
"updated_at": "2022-09-04T14:38:51.257627Z",
"structure_string": "Ca8 Rh2 N8\n1.0\n5.964988 -0.014192 1.293118\n1.577244 5.258071 2.302250\n0.024226 0.032707 8.665377\nCa Rh N\n8 2 8\ndirect\n0.787321 0.586725 0.153525 Ca\n0.212679 0.413275 0.846475 Ca\n0.720500 0.213324 0.986803 Ca\n0.279500 0.786677 0.013198 Ca\n0.731567 0.476729 0.573102 Ca\n0.268434 0.523272 0.426899 Ca\n0.215225 0.956459 0.619512 Ca\n0.784775 0.043542 0.380489 Ca\n0.289630 0.145877 0.240781 Rh\n0.710370 0.854124 0.759220 Rh\n0.982999 0.676525 0.619231 N\n0.017001 0.323475 0.380769 N\n0.947073 0.857617 0.884443 N\n0.052928 0.142384 0.115557 N\n0.509357 0.618833 0.793722 N\n0.490643 0.381167 0.206279 N\n0.531400 0.833069 0.326198 N\n0.468600 0.166932 0.673803 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-N-Rh",
"density": 3.906112958170119,
"density_atomic": 0.06631550151410878,
"volume": 271.4297500437429,
"volume_molar": 9.081045340083532,
"formula_full": "Ca8 Rh2 N8",
"formula_reduced": "Ca4RhN4",
"formula_anonymous": "AB4C4",
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"spacegroup": 2
},
{
"id": "jvasp-45324",
"created_at": "2022-09-04T14:37:06.509736Z",
"updated_at": "2022-09-04T14:37:06.509756Z",
"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ca-O-Pt",
"density": 5.255715089080498,
"density_atomic": 0.07712961423147606,
"volume": 285.23415058157974,
"volume_molar": 7.807819110733224,
"formula_full": "Ca8 Pt2 O12",
"formula_reduced": "Ca4PtO6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-27536",
"created_at": "2022-09-04T14:38:04.229362Z",
"updated_at": "2022-09-04T14:38:04.229389Z",
"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-O-Pt",
"density": 5.255715089080498,
"density_atomic": 0.07712961423147606,
"volume": 285.23415058157974,
"volume_molar": 7.807819110733224,
"formula_full": "Ca8 Pt2 O12",
"formula_reduced": "Ca4PtO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.4510676436363634,
"spacegroup": 167
},
{
"id": "jvasp-45250",
"created_at": "2022-09-04T14:38:04.583931Z",
"updated_at": "2022-09-04T14:38:04.583952Z",
"structure_string": "Ca8 Pd2 O12\n1.0\n6.557764 0.000368 -0.063310\n-0.063927 6.557453 -0.063310\n0.000364 0.000368 6.558070\nCa Pd O\n8 2 12\ndirect\n0.616552 0.883447 0.250000 Ca\n0.249999 0.616553 0.883447 Ca\n0.883446 0.250000 0.616553 Ca\n0.383447 0.116553 0.750000 Ca\n0.749999 0.383447 0.116553 Ca\n0.116552 0.750000 0.383447 Ca\n0.749999 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.499999 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.071049 0.297454 0.945597 O\n0.797453 0.571049 0.445597 O\n0.554402 0.202546 0.428951 O\n0.428950 0.554403 0.202546 O\n0.202546 0.428951 0.554403 O\n0.702545 0.054403 0.928951 O\n0.928950 0.702546 0.054403 O\n0.054402 0.928950 0.702546 O\n0.445596 0.797454 0.571049 O\n0.571048 0.445598 0.797454 O\n0.945596 0.071050 0.297454 O\n0.297453 0.945597 0.071049 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-O-Pd",
"density": 4.271623112927755,
"density_atomic": 0.07801084016435189,
"volume": 282.0120890077684,
"volume_molar": 7.7196204364837735,
"formula_full": "Ca8 Pd2 O12",
"formula_reduced": "Ca4PdO6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
}
]
}