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{
"id": "jvasp-119727",
"created_at": "2022-09-04T14:38:52.303699Z",
"updated_at": "2022-09-04T14:38:52.303738Z",
"structure_string": "Co6 O4 F8\n1.0\n4.493067 0.020986 0.138655\n0.184432 5.439849 0.336472\n0.020219 0.069334 7.565422\nCo O F\n6 4 8\ndirect\n0.527831 0.511595 0.007573 Co\n0.463179 0.185314 0.348205 Co\n0.499364 0.832626 0.661588 Co\n-0.000627 0.341094 0.672882 Co\n0.006109 0.652417 0.311915 Co\n0.981157 0.982682 0.003923 Co\n0.302415 0.458023 0.228126 O\n0.290501 0.135393 0.571841 O\n0.809744 0.700396 0.100787 O\n0.703724 0.544572 0.768333 O\n0.202728 0.292122 0.909759 F\n0.805006 0.380825 0.426123 F\n0.786939 0.043848 0.769604 F\n0.701601 0.195233 0.115358 F\n0.712752 0.873229 0.425425 F\n0.291914 0.796757 0.894485 F\n0.216873 0.940680 0.235518 F\n0.198796 0.633198 0.548553 F\n",
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"formula_full": "Co6 O4 F8",
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{
"id": "jvasp-119726",
"created_at": "2022-09-04T14:38:52.524842Z",
"updated_at": "2022-09-04T14:38:52.524857Z",
"structure_string": "Co6 O4 F8\n1.0\n4.535071 0.029195 0.234362\n0.342706 5.411461 0.410802\n-0.054094 0.004974 7.524650\nCo O F\n6 4 8\ndirect\n0.509132 0.151221 0.834649 Co\n0.490870 0.848779 0.165350 Co\n0.500001 0.500000 0.500000 Co\n0.000001 -0.000000 0.500000 Co\n0.021663 0.320354 0.153502 Co\n0.978339 0.679646 0.846497 Co\n0.307972 0.128450 0.059301 O\n0.302840 0.800021 0.398010 O\n0.697161 0.199979 0.601989 O\n0.692029 0.871549 0.940699 O\n0.214788 0.963416 0.737754 F\n0.785214 0.036584 0.262245 F\n0.803769 0.698409 0.603574 F\n0.785290 0.357972 0.929378 F\n0.711018 0.541263 0.255468 F\n0.288984 0.458737 0.744531 F\n0.214712 0.642028 0.070621 F\n0.196233 0.301591 0.396426 F\n",
"nsites": 18,
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"formula_full": "Co6 O4 F8",
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{
"id": "jvasp-119725",
"created_at": "2022-09-04T14:38:50.465405Z",
"updated_at": "2022-09-04T14:38:50.465431Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
"nsites": 14,
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"elements": [
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"density": 2.6683123358993717,
"density_atomic": 0.1105875271654498,
"volume": 126.59655531545276,
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"formula_anonymous": "ABC5D7",
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"spacegroup": 1
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{
"id": "jvasp-119724",
"created_at": "2022-09-04T14:38:51.856300Z",
"updated_at": "2022-09-04T14:38:51.856330Z",
"structure_string": "Na8 Fe4 O12\n1.0\n5.384093 0.000439 -0.000009\n-2.692244 5.239964 -0.000082\n-0.000014 0.000243 11.148380\nNa Fe O\n8 4 12\ndirect\n0.038123 0.075851 0.144785 Na\n0.461877 0.924144 0.644784 Na\n0.538122 0.075853 0.355217 Na\n0.961874 0.924149 0.855215 Na\n0.131536 0.263391 0.577938 Na\n0.368467 0.736609 0.077938 Na\n0.868465 0.736608 0.422062 Na\n0.631531 0.263390 0.922062 Na\n0.244357 0.488567 0.344192 Fe\n0.744358 0.488566 0.155806 Fe\n0.255642 0.511432 0.844193 Fe\n0.755644 0.511431 0.655809 Fe\n0.656388 0.312695 0.531147 O\n0.053331 0.606424 0.249961 O\n0.553327 0.606417 0.250038 O\n0.446672 0.393587 0.749962 O\n0.946671 0.393574 0.750040 O\n0.078781 0.157620 0.359113 O\n0.421216 0.842376 0.859113 O\n0.578783 0.157618 0.140888 O\n0.921223 0.842379 0.640886 O\n0.343615 0.687304 0.468853 O\n0.156390 0.312696 0.968853 O\n0.843613 0.687305 0.031146 O\n",
"nsites": 24,
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],
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"density": 3.1638508855719114,
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"volume": 314.5363285967967,
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"formula_full": "Na8 Fe4 O12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 64
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{
"id": "jvasp-119723",
"created_at": "2022-09-04T14:38:36.922497Z",
"updated_at": "2022-09-04T14:38:36.922517Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n4.804819 -0.064564 1.672927\n1.771828 4.737695 0.626964\n-0.093454 -0.062438 7.700556\nLi Ti Co O\n4 2 4 10\ndirect\n0.104181 0.496182 0.793931 Li\n0.199441 -0.000537 0.598820 Li\n0.506685 0.512616 0.001400 Li\n0.795709 -0.002376 0.404886 Li\n0.683518 0.506008 0.611066 Ti\n-0.009148 0.003173 0.997980 Ti\n0.923609 0.486850 0.203030 Co\n0.608086 0.000505 0.791737 Co\n0.297037 0.495517 0.389644 Co\n0.383286 0.015970 0.216579 Co\n0.933672 0.732942 0.598207 O\n0.149867 0.762743 0.185722 O\n0.036471 0.254003 0.417135 O\n0.346218 0.748726 0.798493 O\n0.547609 0.734970 0.407927 O\n0.668890 0.244439 0.185686 O\n0.250979 0.228423 -0.004704 O\n0.464542 0.264166 0.595850 O\n0.757933 0.762076 0.005752 O\n0.851427 0.253604 0.800860 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.11304411778396384,
"volume": 176.92207601833442,
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"formula_full": "Li4 Ti2 Co4 O10",
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"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.6543847633333337,
"spacegroup": 1
},
{
"id": "jvasp-119722",
"created_at": "2022-09-04T14:38:52.514283Z",
"updated_at": "2022-09-04T14:38:52.514309Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.755915 -0.019910 -0.000069\n0.019749 6.058969 -0.000005\n0.000104 0.000006 8.648422\nLi Mn O F\n4 8 12 4\ndirect\n0.969146 -0.000031 0.024198 Li\n0.469146 -0.000031 0.225802 Li\n0.530855 0.500032 0.524198 Li\n0.030854 0.500032 0.725802 Li\n0.500000 0.750001 0.875001 Mn\n0.500000 0.250000 0.875000 Mn\n0.251430 0.000021 0.615482 Mn\n0.748570 0.499980 0.134518 Mn\n0.000000 0.250000 0.375000 Mn\n0.248569 0.499980 0.115483 Mn\n0.751431 0.000021 0.634517 Mn\n0.000000 0.750000 0.375000 Mn\n0.998516 0.214104 0.599649 O\n0.998450 0.785933 0.599647 O\n0.498450 0.785933 0.650353 O\n0.498515 0.214105 0.650351 O\n0.001485 0.285896 0.150352 O\n0.501551 0.714068 0.099647 O\n0.200525 0.000037 0.364506 O\n0.501485 0.285896 0.099649 O\n0.700525 0.000038 0.885493 O\n0.299474 0.499964 0.864506 O\n0.799474 0.499963 0.385494 O\n0.001550 0.714068 0.150354 O\n0.214754 -0.000055 0.881667 F\n0.714754 -0.000056 0.368332 F\n0.285246 0.500056 0.381668 F\n0.785246 0.500057 0.868332 F\n",
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"elements": [
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],
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"density": 4.047921464664339,
"density_atomic": 0.09283316547736263,
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"formula_full": "Li4 Mn8 O12 F4",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 62
},
{
"id": "jvasp-119721",
"created_at": "2022-09-04T14:38:51.829497Z",
"updated_at": "2022-09-04T14:38:51.829524Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n5.018082 0.008884 -0.000198\n0.820162 4.822157 1.450613\n-0.000705 -0.000202 5.798048\nLi V Cr O\n4 1 3 8\ndirect\n0.000560 0.996263 0.001865 Li\n0.499440 0.003737 0.248131 Li\n0.002844 0.000967 0.498494 Li\n0.497154 0.999034 0.751502 Li\n0.749999 0.499999 0.625000 V\n0.250295 0.499774 0.378208 Cr\n0.249704 0.500226 0.871793 Cr\n0.750000 0.499999 0.125000 Cr\n0.119866 0.276745 0.180569 O\n0.380133 0.723256 0.069431 O\n0.621801 0.267820 0.431582 O\n0.878197 0.732180 0.818418 O\n0.879049 0.731875 0.315504 O\n0.620950 0.268126 0.934496 O\n0.126750 0.264942 0.684111 O\n0.373249 0.735060 0.565888 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.293869525351299,
"density_atomic": 0.11407365184243684,
"volume": 140.26025941643255,
"volume_molar": 5.279168907749202,
"formula_full": "Li4 V1 Cr3 O8",
"formula_reduced": "Li4VCr3O8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 3.036660275,
"spacegroup": 2
},
{
"id": "jvasp-119720",
"created_at": "2022-09-04T14:38:52.288574Z",
"updated_at": "2022-09-04T14:38:52.288602Z",
"structure_string": "Li3 Mn5 O10\n1.0\n4.832032 0.005602 -1.007277\n-1.263590 4.623557 -1.804314\n0.051090 -0.035582 7.648920\nLi Mn O\n3 5 10\ndirect\n0.223755 0.927330 0.424302 Li\n0.500000 0.500000 0.500001 Li\n0.776243 0.072669 0.575697 Li\n0.107435 0.695817 0.692384 Mn\n-0.000001 0.500000 -0.000001 Mn\n0.692441 0.883796 0.895288 Mn\n0.307558 0.116206 0.104714 Mn\n0.892566 0.304185 0.307617 Mn\n0.658509 0.264845 0.055137 O\n0.779355 0.530195 0.762408 O\n0.545096 0.126302 0.334856 O\n0.454906 0.873701 0.665144 O\n0.036429 0.069258 0.855336 O\n0.341491 0.735154 0.944862 O\n0.119025 0.317433 0.539086 O\n0.880975 0.682566 0.460913 O\n0.220644 0.469804 0.237593 O\n0.963571 0.930744 0.144666 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.427930297228675,
"density_atomic": 0.10537289537453688,
"volume": 170.82191711654968,
"volume_molar": 5.71507572093842,
"formula_full": "Li3 Mn5 O10",
"formula_reduced": "Li3Mn5O10",
"formula_anonymous": "A3B5C10",
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"spacegroup": 2
},
{
"id": "jvasp-11972",
"created_at": "2022-09-04T14:36:08.286102Z",
"updated_at": "2022-09-04T14:36:08.286123Z",
"structure_string": "Mg12 Co12\n1.0\n6.887809 0.000000 3.976678\n2.295936 6.493889 3.976678\n0.000000 0.000000 7.953358\nMg Co\n12 12\ndirect\n0.078819 0.671181 0.671181 Mg\n0.671181 0.078819 0.671181 Mg\n0.671181 0.671181 0.078819 Mg\n0.078819 0.078819 0.671181 Mg\n0.078819 0.671181 0.078819 Mg\n0.328820 0.921181 0.328819 Mg\n0.921181 0.328819 0.921181 Mg\n0.921181 0.328819 0.328819 Mg\n0.328819 0.328819 0.921181 Mg\n0.921181 0.921181 0.328819 Mg\n0.671181 0.078819 0.078819 Mg\n0.328820 0.921181 0.921181 Mg\n0.500000 0.500000 0.500000 Co\n0.299392 0.601827 0.299392 Co\n0.601827 0.299392 0.299392 Co\n0.700609 0.398174 0.700609 Co\n0.398174 0.700609 0.700609 Co\n0.700609 0.700609 0.398174 Co\n0.299392 0.299392 0.299392 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.299392 0.299392 0.601827 Co\n0.700609 0.700609 0.700609 Co\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.662474928769192,
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"volume": 355.74310230276706,
"volume_molar": 8.92639598527643,
"formula_full": "Mg12 Co12",
"formula_reduced": "MgCo",
"formula_anonymous": "AB",
"energy_above_hull": 1.0036796714285716,
"spacegroup": 227
},
{
"id": "jvasp-119719",
"created_at": "2022-09-04T14:38:53.614407Z",
"updated_at": "2022-09-04T14:38:53.614424Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.963404 -0.006880 0.019671\n0.070327 5.402446 0.067525\n0.001736 0.014903 6.176528\nLi Fe Si O\n3 2 2 8\ndirect\n0.511202 0.663008 0.252256 Li\n0.506998 0.668030 0.751249 Li\n-0.000846 0.331930 0.748808 Li\n0.008724 0.827671 0.007778 Fe\n0.499411 0.174662 0.490352 Fe\n0.492282 0.167431 0.995357 Si\n0.004771 0.836160 0.505105 Si\n0.614606 0.877682 0.999458 O\n0.163795 0.148813 0.980843 O\n0.579736 0.316506 0.212860 O\n0.121400 0.705235 0.285180 O\n0.116777 0.119705 0.520051 O\n0.670262 0.839113 0.501312 O\n0.102935 0.677728 0.725665 O\n0.602033 0.315390 0.774190 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 3.175117882015908,
"density_atomic": 0.09056960555840429,
"volume": 165.6184755086205,
"volume_molar": 6.649185146463502,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-119717",
"created_at": "2022-09-04T14:38:36.909277Z",
"updated_at": "2022-09-04T14:38:36.909301Z",
"structure_string": "Cr2 P6 O18\n1.0\n6.512582 -0.007161 -0.090337\n3.240673 5.649199 -0.090151\n-0.105243 -0.060489 9.501151\nCr P O\n2 6 18\ndirect\n0.659532 0.672201 0.499905 Cr\n0.672185 0.659517 0.999907 Cr\n0.774292 0.936237 0.762109 P\n0.936234 0.774295 0.262133 P\n0.287238 0.772582 0.738646 P\n0.772570 0.287239 0.238676 P\n0.938107 0.287151 0.749104 P\n0.287149 0.938099 0.249041 P\n0.753549 0.053297 0.248474 O\n0.053298 0.753555 0.748454 O\n0.929242 0.419324 0.882521 O\n0.419441 0.929180 0.382423 O\n0.910174 0.647056 0.135588 O\n0.647025 0.910252 0.635549 O\n0.053026 0.190171 0.246086 O\n0.190179 0.053026 0.746110 O\n0.903058 0.410200 0.612250 O\n0.755158 0.189177 0.755822 O\n0.410085 0.903094 0.112152 O\n0.690391 0.916206 0.904053 O\n0.661534 0.436260 0.366757 O\n0.436340 0.661446 0.866696 O\n0.394483 0.671829 0.597876 O\n0.671716 0.394555 0.097925 O\n0.189178 0.755154 0.255811 O\n0.916275 0.690359 0.404087 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.7437427542091513,
"density_atomic": 0.07434847858829906,
"volume": 349.70453321545,
"volume_molar": 8.099884320898212,
"formula_full": "Cr2 P6 O18",
"formula_reduced": "Cr(PO3)3",
"formula_anonymous": "AB3C9",
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"spacegroup": 9
},
{
"id": "jvasp-119715",
"created_at": "2022-09-04T14:38:50.456675Z",
"updated_at": "2022-09-04T14:38:50.456702Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.614628 -0.051791 -0.078871\n-2.796785 4.901179 -2.144666\n0.096829 0.024956 7.341067\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.636381 0.237335 0.317205 Cr\n0.363619 0.762666 0.682795 Cr\n0.000000 0.000000 0.500000 Ag\n0.241899 0.494560 0.957925 H\n0.701202 0.432552 0.800211 H\n0.758102 0.505441 0.042075 H\n0.298799 0.567449 0.199789 H\n0.170485 0.919801 0.744614 O\n0.777407 0.577579 0.937812 O\n0.222594 0.422422 0.062188 O\n0.607999 0.298785 0.547904 O\n0.829515 0.080200 0.255387 O\n0.680227 0.967474 0.828466 O\n0.319774 0.032527 0.171534 O\n0.209876 0.473491 0.712455 O\n0.790124 0.526510 0.287545 O\n0.392001 0.701217 0.452096 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.471480462854629,
"density_atomic": 0.08941677104998472,
"volume": 201.3045180298207,
"volume_molar": 6.7349119066641014,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
"formula_anonymous": "ABC2D4E10",
"energy_above_hull": 3.1374184616666665,
"spacegroup": 2
}
]
}