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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4356",
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"results": [
{
"id": "jvasp-32153",
"created_at": "2022-09-04T14:36:59.696595Z",
"updated_at": "2022-09-04T14:36:59.696608Z",
"structure_string": "Mg1 Al1 F5\n1.0\n-3.319377 0.000000 0.000000\n-1.659688 -4.084549 3.822323\n-1.659688 4.084549 3.822323\nMg Al F\n1 1 5\ndirect\n0.000001 0.500000 0.500000 Mg\n0.500001 -0.000000 -0.000000 Al\n0.663795 0.336206 0.336206 F\n0.336208 0.663793 0.663793 F\n0.500002 0.209963 0.790036 F\n0.500002 0.790036 0.209963 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 7,
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"elements": [
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"F"
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"density": 2.3435363147292803,
"density_atomic": 0.06753672077809826,
"volume": 103.64731836772947,
"volume_molar": 8.916839151528576,
"formula_full": "Mg1 Al1 F5",
"formula_reduced": "MgAlF5",
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{
"id": "jvasp-118015",
"created_at": "2022-09-04T14:38:30.544946Z",
"updated_at": "2022-09-04T14:38:30.544972Z",
"structure_string": "Mg1 H1 Cl2\n1.0\n3.844676 0.000000 0.000000\n0.000000 3.844676 0.000000\n0.000000 0.000000 4.612464\nMg H Cl\n1 1 2\ndirect\n0.500001 0.500001 0.502567 Mg\n0.000000 0.000000 0.002422 H\n0.000000 0.000000 0.502458 Cl\n0.500001 0.500001 0.002552 Cl\n",
"nsites": 4,
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],
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"volume": 68.1792913409942,
"volume_molar": 10.264632234312906,
"formula_full": "Mg1 H1 Cl2",
"formula_reduced": "MgHCl2",
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"spacegroup": 123
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{
"id": "jvasp-71539",
"created_at": "2022-09-04T14:35:45.485696Z",
"updated_at": "2022-09-04T14:35:45.485718Z",
"structure_string": "K1 Ti1 Be2\n1.0\n3.192648 -0.000000 0.000000\n-0.000000 3.192648 -0.000000\n-0.000000 -0.000000 7.298615\nK Ti Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.650211 Be\n0.000000 0.000000 0.349789 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Ti",
"Be"
],
"chemical_system": "Be-K-Ti",
"density": 2.343436070827612,
"density_atomic": 0.05376720468583341,
"volume": 74.39479183216531,
"volume_molar": 11.200397705604946,
"formula_full": "K1 Ti1 Be2",
"formula_reduced": "KTiBe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.7479596333333334,
"spacegroup": 123
},
{
"id": "jvasp-69582",
"created_at": "2022-09-04T14:35:46.026202Z",
"updated_at": "2022-09-04T14:35:46.026230Z",
"structure_string": "Li1 Be2 Br1\n1.0\n-1.648934 1.648934 6.832760\n1.648934 -1.648934 6.832760\n1.648934 1.648934 -6.832760\nLi Be Br\n1 2 1\ndirect\n0.749999 0.250000 0.499999 Li\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.250000 0.749999 0.499999 Br\n",
"nsites": 4,
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"elements": [
"Li",
"Be",
"Br"
],
"chemical_system": "Be-Br-Li",
"density": 2.343338500187574,
"density_atomic": 0.05382664207378481,
"volume": 74.31264232527928,
"volume_molar": 11.188029808259138,
"formula_full": "Li1 Be2 Br1",
"formula_reduced": "LiBe2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.08304407625,
"spacegroup": 139
},
{
"id": "jvasp-32852",
"created_at": "2022-09-04T14:38:03.954410Z",
"updated_at": "2022-09-04T14:38:03.954437Z",
"structure_string": "Ti2 N6 Cl6\n1.0\n5.764836 -0.006272 0.716758\n1.270041 6.449831 0.103436\n-0.027192 0.082230 7.476360\nTi N Cl\n2 6 6\ndirect\n0.719281 0.931002 0.136659 Ti\n0.280720 0.068998 0.863342 Ti\n0.389084 0.118604 0.123225 N\n0.714797 0.747938 0.767060 N\n0.812826 0.624843 0.665764 N\n0.610917 0.881396 0.876776 N\n0.187175 0.375157 0.334237 N\n0.285204 0.252062 0.232940 N\n0.381242 0.353931 0.745245 Cl\n0.618759 0.646069 0.254756 Cl\n0.891254 0.235515 0.961526 Cl\n0.108747 0.764485 0.038475 Cl\n0.236017 0.913303 0.613049 Cl\n0.763984 0.086697 0.386952 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ti",
"density": 2.342744655056221,
"density_atomic": 0.05032373462531599,
"volume": 278.1987486468686,
"volume_molar": 11.966800168623585,
"formula_full": "Ti2 N6 Cl6",
"formula_reduced": "Ti(NCl)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.0871686122619044,
"spacegroup": 2
},
{
"id": "jvasp-25776",
"created_at": "2022-09-04T14:37:36.937972Z",
"updated_at": "2022-09-04T14:37:36.937996Z",
"structure_string": "Li8 Al4 B4 O16\n1.0\n0.000000 6.289959 -0.051089\n5.077885 0.000000 0.000000\n0.000000 -1.044724 -10.259528\nLi Al B O\n8 4 4 16\ndirect\n0.773956 0.327173 0.926913 Li\n0.226045 0.827172 0.573088 Li\n0.773956 0.172827 0.426913 Li\n0.896208 0.361120 0.210603 Li\n0.103793 0.861119 0.289398 Li\n0.103793 0.638879 0.789398 Li\n0.896208 0.138880 0.710603 Li\n0.226045 0.672826 0.073088 Li\n0.501845 0.848552 0.842589 Al\n0.501845 0.651447 0.342589 Al\n0.498156 0.348552 0.657411 Al\n0.498155 0.151447 0.157411 Al\n0.799915 0.821406 0.059499 B\n0.799916 0.678592 0.559499 B\n0.200085 0.321407 0.440501 B\n0.200086 0.178593 0.940501 B\n0.949139 0.798459 0.641581 O\n0.601916 0.357150 0.284395 O\n0.050862 0.298460 0.858419 O\n0.398085 0.857149 0.215605 O\n0.398085 0.642849 0.715605 O\n0.698721 0.808688 0.451383 O\n0.262360 0.912971 0.921811 O\n0.050862 0.201540 0.358419 O\n0.949139 0.701539 0.141581 O\n0.301279 0.191311 0.548617 O\n0.737641 0.087028 0.078189 O\n0.262360 0.587027 0.421811 O\n0.698722 0.691310 0.951383 O\n0.737641 0.412972 0.578189 O\n0.301279 0.308689 0.048617 O\n0.601916 0.142850 0.784395 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O",
"density": 2.34272193643681,
"density_atomic": 0.09757372130154589,
"volume": 327.9571545816713,
"volume_molar": 6.171887962937198,
"formula_full": "Li8 Al4 B4 O16",
"formula_reduced": "Li2AlBO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.157153672916667,
"spacegroup": 14
},
{
"id": "jvasp-32751",
"created_at": "2022-09-04T14:37:16.790967Z",
"updated_at": "2022-09-04T14:37:16.790985Z",
"structure_string": "Al4 V2 Cl16\n1.0\n6.856994 0.000000 3.009971\n3.121018 8.420237 2.205451\n-0.079674 -0.081759 9.496923\nAl V Cl\n4 2 16\ndirect\n0.164960 0.644780 0.535508 Al\n0.345248 0.855221 0.964491 Al\n0.835040 0.355221 0.464492 Al\n0.654753 0.144779 0.035508 Al\n-0.009684 0.750000 0.250000 V\n0.009685 0.250000 0.750000 V\n0.163553 0.455171 0.721353 Cl\n0.852599 0.789890 0.529138 Cl\n0.702232 0.452831 0.688890 Cl\n0.659922 0.955171 0.221353 Cl\n0.147401 0.210110 0.470862 Cl\n0.340078 0.044829 0.778646 Cl\n0.843954 0.047169 0.811109 Cl\n0.828373 0.289890 0.029138 Cl\n0.297769 0.547170 0.311109 Cl\n0.655842 0.721853 0.948641 Cl\n0.156046 0.952831 0.188890 Cl\n0.171627 0.710110 0.970861 Cl\n0.673663 0.221853 0.448642 Cl\n0.326337 0.778147 0.551357 Cl\n0.344158 0.278147 0.051358 Cl\n0.836448 0.544830 0.278646 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"V",
"Cl"
],
"chemical_system": "Al-Cl-V",
"density": 2.342584116117892,
"density_atomic": 0.03994071307582847,
"volume": 550.816405261279,
"volume_molar": 15.07769966091194,
"formula_full": "Al4 V2 Cl16",
"formula_reduced": "Al2VCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.803442030909091,
"spacegroup": 15
},
{
"id": "jvasp-8586",
"created_at": "2022-09-04T14:37:02.294104Z",
"updated_at": "2022-09-04T14:37:02.294133Z",
"structure_string": "K1 Cl1\n1.0\n3.752661 0.000000 -0.000000\n0.000000 3.752661 0.000000\n0.000000 0.000000 3.752661\nK Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Cl-K",
"density": 2.3425362327850676,
"density_atomic": 0.03784530366098756,
"volume": 52.84671561670357,
"volume_molar": 15.912518007373956,
"formula_full": "K1 Cl1",
"formula_reduced": "KCl",
"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-112115",
"created_at": "2022-09-04T14:38:44.235275Z",
"updated_at": "2022-09-04T14:38:44.235300Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.702612 -0.144358 0.575068\n-1.034794 4.402592 -0.628361\n-0.144726 1.296573 12.330036\nCd H C O\n1 12 8 4\ndirect\n0.629415 0.562930 0.179050 Cd\n0.747809 0.852521 0.541566 H\n0.947536 0.714182 0.935931 H\n0.413177 0.737775 0.889125 H\n0.852284 0.783108 0.738319 H\n0.328515 0.819409 0.694719 H\n0.930697 0.306710 0.663349 H\n0.223863 0.884813 0.497505 H\n0.035071 0.241151 0.860565 H\n0.511176 0.273496 0.816556 H\n0.845639 0.388111 0.468923 H\n0.311303 0.411772 0.422120 H\n0.406888 0.342909 0.619714 H\n0.348616 0.013207 0.025051 C\n0.225231 0.879313 0.918219 C\n0.231461 0.108604 0.830725 C\n0.130402 0.951826 0.723657 C\n0.027525 0.017396 0.527358 C\n0.033645 0.246607 0.439848 C\n0.910272 0.112586 0.333031 C\n0.128745 0.174240 0.634405 C\n0.254841 0.836937 0.109492 O\n0.709918 0.837931 0.332173 O\n0.003938 0.288773 0.248572 O\n0.549092 0.287812 0.025939 O\n",
"nsites": 25,
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"elements": [
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"C",
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],
"chemical_system": "C-Cd-H-O",
"density": 2.3423703346268425,
"density_atomic": 0.1239160691397123,
"volume": 201.7494597235256,
"volume_molar": 4.859854578836088,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 2
},
{
"id": "jvasp-27170",
"created_at": "2022-09-04T14:38:04.676690Z",
"updated_at": "2022-09-04T14:38:04.676722Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n3.659156 0.105066 -0.420452\n-0.778825 5.528735 -0.843088\n0.126970 -0.053920 5.644931\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.837174 0.601526 0.229129 H\n0.162825 0.770871 0.398473 H\n0.162826 0.398474 0.770871 H\n0.837175 0.229129 0.601526 H\n0.444996 0.753993 0.753993 Cl\n0.555003 0.246007 0.246006 Cl\n-0.000001 0.753960 0.246039 O\n-0.000000 0.246039 0.753960 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.3422387628747305,
"density_atomic": 0.07842343383998335,
"volume": 114.76161600324426,
"volume_molar": 7.679006726851173,
"formula_full": "Mn1 H4 Cl2 O2",
"formula_reduced": "MnH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-91804",
"created_at": "2022-09-04T14:35:52.348339Z",
"updated_at": "2022-09-04T14:35:52.348361Z",
"structure_string": "S4 N4\n1.0\n0.000000 -2.864733 -1.097009\n-4.681948 0.000000 0.000000\n0.000000 0.384676 -9.595402\nS N\n4 4\ndirect\n0.625711 0.221816 0.623937 S\n0.374286 0.778185 0.376064 S\n0.125712 0.278185 0.123937 S\n0.874285 0.721816 0.876064 S\n0.600776 0.908529 0.648875 N\n0.399222 0.091471 0.351125 N\n0.100777 0.591472 0.148875 N\n0.899221 0.408529 0.851125 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.341816667133204,
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"volume": 130.67437564756835,
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"formula_full": "S4 N4",
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"spacegroup": 62
},
{
"id": "jvasp-38190",
"created_at": "2022-09-04T14:37:54.389832Z",
"updated_at": "2022-09-04T14:37:54.389858Z",
"structure_string": "Rb3 Zn1\n1.0\n-3.088302 3.088302 5.981550\n3.088302 -3.088302 5.981550\n3.088302 3.088302 -5.981550\nRb Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Zn\n",
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],
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"density_atomic": 0.01752858008774538,
"volume": 228.19874627474758,
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"formula_full": "Rb3 Zn1",
"formula_reduced": "Rb3Zn",
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"spacegroup": 139
}
]
}