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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1061",
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"results": [
{
"id": "jvasp-116887",
"created_at": "2022-09-04T14:38:34.626685Z",
"updated_at": "2022-09-04T14:38:34.626712Z",
"structure_string": "Ti1 V4 Co1 O12\n1.0\n6.484152 0.030738 1.749744\n0.251766 6.479335 1.749744\n0.010477 0.010126 5.704596\nTi V Co O\n1 4 1 12\ndirect\n0.087750 0.912251 0.499999 Ti\n0.799912 0.609753 0.007267 V\n0.610956 0.797035 0.512206 V\n0.390248 0.200088 -0.007268 V\n0.202966 0.389045 0.487793 V\n0.912594 0.087406 -0.000001 Co\n0.186897 0.027518 0.123395 O\n0.376410 0.336032 0.682973 O\n0.364964 0.914517 0.515800 O\n0.345699 0.382922 0.183861 O\n0.663969 0.623592 0.317026 O\n0.811097 0.967782 0.395504 O\n0.617079 0.654302 0.816137 O\n0.085485 0.635037 0.484198 O\n0.911859 0.372584 0.019425 O\n0.972483 0.813104 0.876604 O\n0.627417 0.088142 0.980574 O\n0.032219 0.188904 0.604495 O\n",
"nsites": 18,
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"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-O-Ti-V",
"density": 3.4859586072151556,
"density_atomic": 0.07518973998702037,
"volume": 239.39436421920396,
"volume_molar": 8.009258658215298,
"formula_full": "Ti1 V4 Co1 O12",
"formula_reduced": "TiV4CoO12",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.6004660018518515,
"spacegroup": 5
},
{
"id": "jvasp-64247",
"created_at": "2022-09-04T14:35:50.492109Z",
"updated_at": "2022-09-04T14:35:50.492131Z",
"structure_string": "Ba4 Pd1 Cl1\n1.0\n-0.000000 4.928248 4.928248\n4.928248 -0.000000 4.928248\n4.928248 4.928248 0.000000\nBa Pd Cl\n4 1 1\ndirect\n0.125261 0.624913 0.624913 Ba\n0.624913 0.624913 0.624913 Ba\n0.624913 0.125261 0.624913 Ba\n0.624913 0.624913 0.125261 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"Cl"
],
"chemical_system": "Ba-Cl-Pd",
"density": 4.794388577889077,
"density_atomic": 0.02506360812941498,
"volume": 239.39091167637278,
"volume_molar": 24.027429446330743,
"formula_full": "Ba4 Pd1 Cl1",
"formula_reduced": "Ba4PdCl",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.1689839412499999,
"spacegroup": 216
},
{
"id": "jvasp-42335",
"created_at": "2022-09-04T14:36:13.031293Z",
"updated_at": "2022-09-04T14:36:13.031319Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.162624 0.015872 0.105455\n2.549811 4.512348 -0.040086\n2.349455 1.413302 10.313140\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.346944 0.579669 0.848982 Li\n0.078791 0.984784 0.664620 Li\n0.921208 0.015215 0.335380 Li\n0.653054 0.420330 0.151018 Li\n0.759885 0.655070 0.617961 Mn\n0.240114 0.344929 0.382039 Mn\n0.661786 0.914072 0.896542 Fe\n0.338212 0.085927 0.103458 Fe\n0.574018 0.686539 0.365868 B\n0.998757 0.750576 0.122608 B\n0.001242 0.249423 0.877392 B\n0.425980 0.313460 0.634132 B\n0.750776 0.744295 0.094538 O\n0.740508 0.516011 0.861648 O\n0.249222 0.255705 0.905462 O\n0.024945 0.983054 0.858627 O\n0.685596 0.051869 0.657633 O\n0.391127 0.584991 0.652492 O\n0.193753 0.299346 0.594326 O\n0.806245 0.700654 0.405674 O\n0.608872 0.415008 0.347508 O\n0.314402 0.948130 0.342367 O\n0.975053 0.016945 0.141373 O\n0.259491 0.483989 0.138352 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.3612756650560662,
"density_atomic": 0.10025650012591891,
"volume": 239.38597467353017,
"volume_molar": 6.0067334810574735,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.126807409003831,
"spacegroup": 2
},
{
"id": "jvasp-63923",
"created_at": "2022-09-04T14:37:51.928969Z",
"updated_at": "2022-09-04T14:37:51.928993Z",
"structure_string": "Ba4 Cd1 Pd1\n1.0\n0.000000 4.928214 4.928214\n4.928214 -0.000000 4.928214\n4.928214 4.928214 -0.000000\nBa Cd Pd\n4 1 1\ndirect\n0.123279 0.625574 0.625574 Ba\n0.625574 0.625574 0.625574 Ba\n0.625574 0.123279 0.625574 Ba\n0.625574 0.625574 0.123279 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Pd"
],
"chemical_system": "Ba-Cd-Pd",
"density": 5.3283193127987625,
"density_atomic": 0.025064126878330227,
"volume": 239.38595703437167,
"volume_molar": 24.026932153804974,
"formula_full": "Ba4 Cd1 Pd1",
"formula_reduced": "Ba4CdPd",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-64127",
"created_at": "2022-09-04T14:36:15.381513Z",
"updated_at": "2022-09-04T14:36:15.381532Z",
"structure_string": "Ba4 Si1 Br1\n1.0\n-0.000000 4.928179 4.928179\n4.928179 0.000000 4.928179\n4.928179 4.928179 -0.000000\nBa Si Br\n4 1 1\ndirect\n0.122629 0.625790 0.625790 Ba\n0.625790 0.625790 0.625790 Ba\n0.625790 0.122629 0.625790 Ba\n0.625790 0.625790 0.122629 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Br"
],
"chemical_system": "Ba-Br-Si",
"density": 4.5595466237238975,
"density_atomic": 0.02506466089951997,
"volume": 239.38085673901577,
"volume_molar": 24.026420242195794,
"formula_full": "Ba4 Si1 Br1",
"formula_reduced": "Ba4SiBr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.4013077641666666,
"spacegroup": 216
},
{
"id": "jvasp-64074",
"created_at": "2022-09-04T14:36:08.220251Z",
"updated_at": "2022-09-04T14:36:08.220285Z",
"structure_string": "Ba4 Zr1 Si1\n1.0\n-0.000000 4.927965 4.927965\n4.927965 0.000000 4.927965\n4.927965 4.927965 0.000000\nBa Zr Si\n4 1 1\ndirect\n0.127391 0.624203 0.624203 Ba\n0.624203 0.624203 0.624203 Ba\n0.624203 0.127391 0.624203 Ba\n0.624203 0.624203 0.127391 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"Si"
],
"chemical_system": "Ba-Si-Zr",
"density": 4.638675551229826,
"density_atomic": 0.025067926387625446,
"volume": 239.34967365158076,
"volume_molar": 24.023290426498043,
"formula_full": "Ba4 Zr1 Si1",
"formula_reduced": "Ba4ZrSi",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.33483783,
"spacegroup": 216
},
{
"id": "jvasp-94760",
"created_at": "2022-09-04T14:36:09.871320Z",
"updated_at": "2022-09-04T14:36:09.871340Z",
"structure_string": "Rb1 Ca1 Mg6\n1.0\n6.987372 0.211007 0.000000\n-3.310949 6.156745 0.000000\n0.000000 0.000000 5.474645\nRb Ca Mg\n1 1 6\ndirect\n0.367616 0.132384 0.750001 Rb\n0.164869 0.335130 0.250000 Ca\n0.117861 0.793313 0.250000 Mg\n0.706686 0.382139 0.250000 Mg\n0.644050 0.855950 0.250000 Mg\n0.313739 0.629586 0.750001 Mg\n0.870413 0.186261 0.750001 Mg\n0.814763 0.685236 0.750001 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg-Rb",
"density": 1.8827946772816673,
"density_atomic": 0.03342510149449524,
"volume": 239.3410832669428,
"volume_molar": 18.016821163555125,
"formula_full": "Rb1 Ca1 Mg6",
"formula_reduced": "RbCaMg6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-42706",
"created_at": "2022-09-04T14:37:11.994442Z",
"updated_at": "2022-09-04T14:37:11.994461Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.196092 -0.025117 0.058785\n-0.141980 5.966928 0.187177\n0.012278 -1.632817 7.668217\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.406577 0.701593 0.018155 Li\n0.593423 0.298406 0.981846 Li\n0.914133 0.211961 0.519237 Li\n0.085866 0.788039 0.480765 Li\n0.083812 0.079228 0.831565 Mn\n0.916188 0.920772 0.168436 Mn\n0.564929 0.561893 0.353818 Fe\n0.435071 0.438107 0.646183 Fe\n0.418361 0.068907 0.335318 B\n0.581639 0.931093 0.664684 B\n0.927053 0.584600 0.829138 B\n0.072947 0.415400 0.170864 B\n0.066935 0.755808 0.936561 O\n0.662660 0.564067 0.849436 O\n0.427825 0.761027 0.564259 O\n0.941894 0.571989 0.291956 O\n0.337340 0.435933 0.150565 O\n0.933065 0.244192 0.063441 O\n0.464856 0.094269 0.785166 O\n0.058106 0.428011 0.708045 O\n0.572175 0.238973 0.435743 O\n0.157177 0.062576 0.363306 O\n0.535144 0.905730 0.214835 O\n0.842822 0.937423 0.636696 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.3621910804710216,
"density_atomic": 0.10028380414820393,
"volume": 239.32079764875812,
"volume_molar": 6.005098042651243,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.1273340756704977,
"spacegroup": 2
},
{
"id": "jvasp-110707",
"created_at": "2022-09-04T14:38:39.464343Z",
"updated_at": "2022-09-04T14:38:39.464370Z",
"structure_string": "Na2 Li1 Sc1 Cl6\n1.0\n6.035238 -0.000000 3.484446\n2.011746 5.690077 3.484446\n-0.000000 -0.000000 6.968892\nNa Li Sc Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.750104 0.249897 0.249897 Cl\n0.249897 0.249897 0.750103 Cl\n0.249897 0.750104 0.750103 Cl\n0.249897 0.750104 0.249897 Cl\n0.750104 0.249897 0.750103 Cl\n0.750104 0.750104 0.249897 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sc",
"Cl"
],
"chemical_system": "Cl-Li-Na-Sc",
"density": 2.1550954527592703,
"density_atomic": 0.04178531892259342,
"volume": 239.3185036717041,
"volume_molar": 14.41209715583579,
"formula_full": "Na2 Li1 Sc1 Cl6",
"formula_reduced": "Na2LiScCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.1016177655,
"spacegroup": 225
},
{
"id": "jvasp-91850",
"created_at": "2022-09-04T14:37:40.691744Z",
"updated_at": "2022-09-04T14:37:40.691766Z",
"structure_string": "Sr2 Zn2 Bi4\n1.0\n4.556130 -0.000000 -0.941884\n-0.194715 4.551967 -0.941884\n0.008959 0.009351 11.533854\nSr Zn Bi\n2 2 4\ndirect\n0.877312 0.877313 0.754626 Sr\n0.122687 0.122687 0.245374 Sr\n0.249999 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.330023 0.330023 0.660048 Bi\n0.669976 0.669977 0.339953 Bi\n0.500000 -0.000000 0.000000 Bi\n-0.000001 0.500000 0.000000 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Zn",
"Bi"
],
"chemical_system": "Bi-Sr-Zn",
"density": 7.9248691083645655,
"density_atomic": 0.03343294559142018,
"volume": 239.28492863796663,
"volume_molar": 18.012594025054877,
"formula_full": "Sr2 Zn2 Bi4",
"formula_reduced": "SrZnBi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-66563",
"created_at": "2022-09-04T14:36:17.591474Z",
"updated_at": "2022-09-04T14:36:17.591506Z",
"structure_string": "Ba4 Cr1 Ni1\n1.0\n0.000000 4.927406 4.927406\n4.927406 0.000000 4.927406\n4.927406 4.927406 0.000000\nBa Cr Ni\n4 1 1\ndirect\n0.123212 0.625596 0.625596 Ba\n0.625596 0.625596 0.625596 Ba\n0.625596 0.123212 0.625596 Ba\n0.625596 0.625596 0.123212 Ba\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
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"elements": [
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"Cr",
"Ni"
],
"chemical_system": "Ba-Cr-Ni",
"density": 4.580431031534625,
"density_atomic": 0.02507645900741074,
"volume": 239.26823154045974,
"volume_molar": 24.01511616221534,
"formula_full": "Ba4 Cr1 Ni1",
"formula_reduced": "Ba4CrNi",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.0778139466666663,
"spacegroup": 216
},
{
"id": "jvasp-38034",
"created_at": "2022-09-04T14:37:56.847447Z",
"updated_at": "2022-09-04T14:37:56.847467Z",
"structure_string": "Rb2 S1 Cl6 F1\n1.0\n-0.000000 4.927394 4.927394\n4.927394 0.000000 4.927394\n4.927394 4.927394 -0.000000\nRb S Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Rb\n0.000000 0.000000 0.000000 S\n0.234863 0.765136 0.765136 Cl\n0.234863 0.765136 0.234863 Cl\n0.765136 0.234863 0.765136 Cl\n0.765136 0.765136 0.234863 Cl\n0.234863 0.234863 0.765136 Cl\n0.765136 0.234863 0.234863 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"S",
"Cl",
"F"
],
"chemical_system": "Cl-F-Rb-S",
"density": 3.016989911715409,
"density_atomic": 0.04179440369800767,
"volume": 239.2664834329649,
"volume_molar": 14.408964423835226,
"formula_full": "Rb2 S1 Cl6 F1",
"formula_reduced": "Rb2SCl6F",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}