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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3385",
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"results": [
{
"id": "jvasp-36960",
"created_at": "2022-09-04T14:37:58.338334Z",
"updated_at": "2022-09-04T14:37:58.338359Z",
"structure_string": "Rb4 Ca4 I12\n1.0\n4.637942 -0.000000 0.000000\n-0.000000 10.354578 0.000000\n0.000000 0.000000 17.060312\nRb Ca I\n4 4 12\ndirect\n0.750000 0.071631 0.323689 Rb\n0.250000 0.928369 0.676311 Rb\n0.750000 0.571632 0.176311 Rb\n0.250000 0.428369 0.823689 Rb\n0.250000 0.167056 0.056142 Ca\n0.750000 0.832944 0.943858 Ca\n0.250000 0.667056 0.443858 Ca\n0.750000 0.332944 0.556142 Ca\n0.750000 0.704570 0.783735 I\n0.250000 0.295431 0.216265 I\n0.750000 0.476344 0.392740 I\n0.250000 0.523656 0.607260 I\n0.750000 0.976344 0.107260 I\n0.250000 0.662510 0.010649 I\n0.250000 0.162510 0.489351 I\n0.750000 0.837490 0.510648 I\n0.250000 0.795431 0.283735 I\n0.750000 0.337490 0.989351 I\n0.250000 0.023656 0.892740 I\n0.750000 0.204569 0.716265 I\n",
"nsites": 20,
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"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Rb",
"density": 4.104283383818749,
"density_atomic": 0.024410985298249813,
"volume": 819.3032667728464,
"volume_molar": 24.669797988169563,
"formula_full": "Rb4 Ca4 I12",
"formula_reduced": "RbCaI3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-99727",
"created_at": "2022-09-04T14:36:31.999897Z",
"updated_at": "2022-09-04T14:36:31.999916Z",
"structure_string": "Rb2 Y1 Hg1 Br6\n1.0\n7.042647 -0.000000 4.066074\n2.347549 6.639871 4.066074\n-0.000000 -0.000000 8.132148\nRb Y Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.759421 0.240579 0.240579 Br\n0.240579 0.240579 0.759421 Br\n0.240580 0.759421 0.759420 Br\n0.240580 0.759421 0.240579 Br\n0.759421 0.240579 0.759420 Br\n0.759421 0.759421 0.240578 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Hg",
"Br"
],
"chemical_system": "Br-Hg-Rb-Y",
"density": 4.1040186438114565,
"density_atomic": 0.02629657354568499,
"volume": 380.2776807642645,
"volume_molar": 22.900857214487456,
"formula_full": "Rb2 Y1 Hg1 Br6",
"formula_reduced": "Rb2YHgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-42824",
"created_at": "2022-09-04T14:35:56.668018Z",
"updated_at": "2022-09-04T14:35:56.668048Z",
"structure_string": "Li2 Ti2 Mn2 O8\n1.0\n5.775131 -0.000000 -0.000000\n2.887566 5.059169 -0.064694\n2.887566 1.625395 4.791395\nLi Ti Mn O\n2 2 2 8\ndirect\n0.124918 0.125082 0.125082 Li\n0.875083 0.874918 0.874918 Li\n0.500001 -0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000001 0.500000 0.500000 Mn\n0.500001 0.500000 0.500000 Mn\n0.260471 0.260735 0.260735 O\n0.257869 0.270736 0.713527 O\n0.257868 0.713527 0.270736 O\n0.718061 0.260735 0.260735 O\n0.281941 0.739265 0.739265 O\n0.742133 0.729264 0.286473 O\n0.742133 0.286472 0.729263 O\n0.739531 0.739265 0.739265 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.1039792645185535,
"density_atomic": 0.09957382079163256,
"volume": 140.59920457703734,
"volume_molar": 6.0479157193353945,
"formula_full": "Li2 Ti2 Mn2 O8",
"formula_reduced": "LiTiMnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6360799392446634,
"spacegroup": 74
},
{
"id": "jvasp-115596",
"created_at": "2022-09-04T14:38:47.303652Z",
"updated_at": "2022-09-04T14:38:47.303671Z",
"structure_string": "Ba2 O1\n1.0\n7.168259 -0.556272 -0.292917\n-0.483510 -7.200827 2.111278\n0.111950 2.988247 -3.137099\nBa O\n2 1\ndirect\n0.188124 0.593095 -0.002491 Ba\n0.735965 0.929051 0.003115 Ba\n0.081220 0.927669 -0.000021 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Ba-O",
"density": 4.103968792980101,
"density_atomic": 0.025509432631286275,
"volume": 117.60355643193031,
"volume_molar": 23.607505690322924,
"formula_full": "Ba2 O1",
"formula_reduced": "Ba2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.4281986566666665,
"spacegroup": 156
},
{
"id": "jvasp-105482",
"created_at": "2022-09-04T14:37:00.287437Z",
"updated_at": "2022-09-04T14:37:00.287457Z",
"structure_string": "In2 S3\n1.0\n5.153952 -0.014677 -4.591462\n-0.385356 3.759025 -5.776348\n-0.132036 0.014677 6.901255\nIn S\n2 3\ndirect\n0.666803 0.656791 0.010010 In\n0.353220 0.343207 0.010010 In\n0.378623 0.156301 0.222323 S\n0.066022 0.843698 0.222322 S\n0.785330 0.499999 0.285330 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"In",
"S"
],
"chemical_system": "In-S",
"density": 4.103951466417158,
"density_atomic": 0.03792544817944481,
"volume": 131.83759823595037,
"volume_molar": 15.878891480744416,
"formula_full": "In2 S3",
"formula_reduced": "In2S3",
"formula_anonymous": "A2B3",
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"spacegroup": 44
},
{
"id": "jvasp-67163",
"created_at": "2022-09-04T14:35:50.679509Z",
"updated_at": "2022-09-04T14:35:50.679544Z",
"structure_string": "Be2 Cr1 Br1\n1.0\n3.085412 0.000000 0.000000\n0.000000 3.085412 0.000000\n0.000000 0.000000 6.372425\nBe Cr Br\n2 1 1\ndirect\n0.000000 0.000000 0.019021 Be\n0.500000 0.500000 0.200395 Be\n0.500000 0.500000 0.852244 Cr\n0.000000 0.000000 0.428342 Br\n",
"nsites": 4,
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"elements": [
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"Cr",
"Br"
],
"chemical_system": "Be-Br-Cr",
"density": 4.103841141350045,
"density_atomic": 0.06593696147796034,
"volume": 60.66400256155289,
"volume_molar": 9.133179062266803,
"formula_full": "Be2 Cr1 Br1",
"formula_reduced": "Be2CrBr",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-116768",
"created_at": "2022-09-04T14:38:45.509075Z",
"updated_at": "2022-09-04T14:38:45.509102Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.778700 0.000311 -0.000032\n2.889117 4.892008 -1.668965\n0.000091 0.001266 10.009169\nLi Mn V O\n4 2 6 16\ndirect\n0.320251 0.359536 0.559925 Li\n0.820211 0.359535 0.059925 Li\n0.745697 0.508695 0.751444 Li\n0.245610 0.508695 0.251441 Li\n0.188609 0.622792 0.937137 Mn\n0.688603 0.622791 0.437136 Mn\n0.499341 0.001281 0.010198 V\n0.734438 0.001261 0.245195 V\n0.264373 0.001333 0.245250 V\n0.234308 0.001329 0.745239 V\n0.764312 0.001263 0.745207 V\n-0.000642 0.001281 0.510199 V\n0.120977 0.222210 0.626344 O\n0.338945 0.788252 0.375727 O\n0.838942 0.788301 0.875740 O\n0.872756 0.788303 0.375741 O\n0.372805 0.788254 0.875728 O\n0.620932 0.222232 0.126355 O\n0.156807 0.222212 0.126347 O\n0.620807 0.758407 0.126396 O\n0.388877 0.222240 0.358420 O\n0.888885 0.222238 0.858419 O\n0.892420 0.215209 0.369204 O\n0.392367 0.215209 0.869204 O\n0.605869 0.788265 0.642665 O\n0.120789 0.758407 0.626395 O\n0.656830 0.222233 0.626358 O\n0.105872 0.788265 0.142665 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.103737963027182,
"density_atomic": 0.09895500504287365,
"volume": 282.9568851809831,
"volume_molar": 6.0857363984679935,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1822319886699506,
"spacegroup": 160
},
{
"id": "jvasp-100444",
"created_at": "2022-09-04T14:36:40.054608Z",
"updated_at": "2022-09-04T14:36:40.054632Z",
"structure_string": "Sc2 Al2 N4\n1.0\n3.979935 0.000000 -1.846476\n-0.856913 3.886105 -1.847010\n0.005073 0.007263 5.223390\nSc Al N\n2 2 4\ndirect\n0.625001 0.874999 0.750001 Sc\n0.374999 0.124999 0.249998 Sc\n0.124999 0.374998 0.750000 Al\n0.875002 0.625000 0.249999 Al\n0.362729 0.612728 0.225457 N\n0.637271 0.387270 0.774541 N\n0.887272 0.137270 0.274541 N\n0.112729 0.862728 0.725458 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Al",
"N"
],
"chemical_system": "Al-N-Sc",
"density": 4.103727219310011,
"density_atomic": 0.09890150134997905,
"volume": 80.88855973672936,
"volume_molar": 6.089028657603159,
"formula_full": "Sc2 Al2 N4",
"formula_reduced": "ScAlN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2257486375000006,
"spacegroup": 141
},
{
"id": "jvasp-42281",
"created_at": "2022-09-04T14:36:18.108216Z",
"updated_at": "2022-09-04T14:36:18.108242Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.779292 0.005727 -0.006047\n-0.044245 5.797120 0.016588\n-0.030181 -0.307532 8.055370\nMn O F\n6 2 10\ndirect\n0.490596 0.514980 0.002547 Mn\n0.512250 0.163697 0.674696 Mn\n0.460547 0.827052 0.325357 Mn\n0.018409 0.676319 0.646632 Mn\n0.018234 0.352885 0.334468 Mn\n0.005945 0.976523 0.015581 Mn\n0.198211 0.637033 0.429185 O\n0.305039 0.784929 0.107119 O\n0.807679 0.367712 0.570525 F\n0.702902 0.206276 0.915048 F\n0.717007 0.530154 0.222724 F\n0.678751 0.861033 0.550661 F\n0.190063 0.971943 0.770369 F\n0.303649 0.468065 0.769487 F\n0.205627 0.280021 0.100009 F\n0.786062 0.038798 0.246266 F\n0.296189 0.139738 0.439770 F\n0.802849 0.702848 0.879558 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.103661779481587,
"density_atomic": 0.08064212597522875,
"volume": 223.2084010970786,
"volume_molar": 7.467735612339698,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
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"spacegroup": 1
},
{
"id": "jvasp-48411",
"created_at": "2022-09-04T14:36:02.757140Z",
"updated_at": "2022-09-04T14:36:02.757159Z",
"structure_string": "Li3 Ti1 V2 O6\n1.0\n2.902388 0.001945 -0.000098\n-0.003836 5.937395 -0.068112\n-1.450072 -1.553351 6.277763\nLi Ti V O\n3 1 2 6\ndirect\n0.331349 0.166728 0.666660 Li\n0.000064 0.495426 0.004117 Li\n0.662613 0.837965 0.329174 Li\n0.331329 0.666720 0.666656 Ti\n0.665675 0.336314 0.335346 V\n0.996968 0.997091 0.997949 V\n0.493732 0.753506 0.991470 O\n0.160258 0.093814 0.324504 O\n0.168916 0.579904 0.341833 O\n0.829677 0.425097 0.663343 O\n0.502387 0.239597 0.008791 O\n0.832975 0.908341 0.669952 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Li-O-Ti-V",
"density": 4.10336366601317,
"density_atomic": 0.11124022604878375,
"volume": 107.87464594630966,
"volume_molar": 5.413635852698668,
"formula_full": "Li3 Ti1 V2 O6",
"formula_reduced": "Li3TiV2O6",
"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-99964",
"created_at": "2022-09-04T14:36:33.719753Z",
"updated_at": "2022-09-04T14:36:33.719787Z",
"structure_string": "Mg2 Mn1 As2\n1.0\n4.193833 -0.000000 0.000000\n-2.096916 3.631967 -0.000000\n0.000000 -0.000000 6.732336\nMg Mn As\n2 1 2\ndirect\n0.000000 0.000000 0.999271 Mg\n0.666666 0.333333 0.367574 Mg\n0.333332 0.666668 0.633944 Mn\n0.666666 0.333333 0.765871 As\n0.333332 0.666668 0.233341 As\n",
"nsites": 5,
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],
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"density": 4.103192511655878,
"density_atomic": 0.048758596373582055,
"volume": 102.54602002261605,
"volume_molar": 12.350931339079446,
"formula_full": "Mg2 Mn1 As2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.455641768275862,
"spacegroup": 156
},
{
"id": "jvasp-64631",
"created_at": "2022-09-04T14:36:09.741195Z",
"updated_at": "2022-09-04T14:36:09.741222Z",
"structure_string": "Ba1 Sr2 Ga1\n1.0\n-0.000000 4.260862 4.260862\n4.260862 0.000000 4.260862\n4.260862 4.260862 -0.000000\nBa Sr Ga\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 4,
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],
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"density": 4.103171163297342,
"density_atomic": 0.02585458611660127,
"volume": 154.7114303806857,
"volume_molar": 23.292350273335742,
"formula_full": "Ba1 Sr2 Ga1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
}
]
}