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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=281",
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"results": [
{
"id": "jvasp-100371",
"created_at": "2022-09-04T14:36:45.921829Z",
"updated_at": "2022-09-04T14:36:45.921855Z",
"structure_string": "Mo2 As1 P3\n1.0\n5.941487 -0.008567 0.080822\n5.082486 3.077283 0.080822\n-0.001946 -0.000542 5.122938\nMo As P\n2 1 3\ndirect\n0.091295 0.091295 0.498481 Mo\n0.909648 0.909644 0.008091 Mo\n0.296844 0.296844 0.700985 As\n0.698990 0.698987 0.196313 P\n0.434696 0.434694 0.373274 P\n0.568531 0.568530 0.880854 P\n",
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{
"id": "jvasp-8640",
"created_at": "2022-09-04T14:36:46.027323Z",
"updated_at": "2022-09-04T14:36:46.027333Z",
"structure_string": "Li1 Mn1 O2\n1.0\n3.147609 -0.179778 0.080248\n-1.728992 2.636366 -0.080314\n0.149179 -0.086056 5.066533\nLi Mn O\n1 1 2\ndirect\n0.676416 0.323574 0.414222 Li\n0.980970 0.018992 0.974823 Mn\n0.369111 0.630869 0.219549 O\n0.640098 0.359859 0.782806 O\n",
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"volume": 40.4292783669194,
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{
"id": "jvasp-42176",
"created_at": "2022-09-04T14:36:46.135373Z",
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"structure_string": "Fe6 O11 F1\n1.0\n-4.372203 4.372203 2.850152\n-0.030299 4.351116 -2.864978\n-4.351116 0.030299 -2.864978\nFe O F\n6 11 1\ndirect\n0.833797 0.665715 0.665715 Fe\n0.668456 0.338119 0.338119 Fe\n0.331714 0.655650 0.655650 Fe\n0.163157 0.331861 0.331861 Fe\n0.513189 0.007631 0.007631 Fe\n0.988248 0.000743 0.000743 Fe\n-0.000217 0.302306 0.695852 O\n0.666092 0.642823 0.028171 O\n0.334581 0.969169 0.361228 O\n0.705486 0.104584 0.104584 O\n0.370099 0.432399 0.432399 O\n0.960870 0.233088 0.233088 O\n0.630034 0.565739 0.565739 O\n-0.000217 0.695852 0.302306 O\n0.334581 0.361228 0.969169 O\n0.666092 0.028171 0.642823 O\n0.035136 0.765945 0.765945 O\n0.298899 0.898982 0.898982 F\n",
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"elements": [
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"chemical_system": "F-Fe-O",
"density": 5.426412573509714,
"density_atomic": 0.11097105333064355,
"volume": 162.204461972332,
"volume_molar": 5.4267672327636145,
"formula_full": "Fe6 O11 F1",
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"formula_anonymous": "AB6C11",
"energy_above_hull": 3.198526210138889,
"spacegroup": 8
},
{
"id": "jvasp-100871",
"created_at": "2022-09-04T14:36:46.963264Z",
"updated_at": "2022-09-04T14:36:46.963284Z",
"structure_string": "Y2 Ag2 Se4\n1.0\n5.127342 -0.007292 -2.172109\n-0.969216 5.194830 -2.305602\n0.077481 -0.067861 7.321007\nY Ag Se\n2 2 4\ndirect\n0.010008 0.001458 0.023787 Y\n0.255102 0.765697 0.513981 Y\n0.485705 0.588543 0.974955 Ag\n0.706316 0.091874 0.416648 Ag\n0.775126 0.720091 0.553997 Se\n0.246593 0.249595 0.497075 Se\n0.492499 0.068589 0.988740 Se\n0.019972 0.524221 0.043604 Se\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Se-Y",
"density": 6.044615525918577,
"density_atomic": 0.04105118261751805,
"volume": 194.87867315632718,
"volume_molar": 14.669835010867946,
"formula_full": "Y2 Ag2 Se4",
"formula_reduced": "YAgSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 8
},
{
"id": "jvasp-57945",
"created_at": "2022-09-04T14:36:46.479438Z",
"updated_at": "2022-09-04T14:36:46.479462Z",
"structure_string": "Mn4 Zn1 O8\n1.0\n2.930801 0.005218 0.001267\n1.446308 6.928087 -0.039887\n1.450887 0.681080 7.044280\nMn Zn O\n4 1 8\ndirect\n0.634214 0.174081 0.557853 Mn\n0.143401 0.501326 0.209017 Mn\n0.837500 0.486909 0.839830 Mn\n0.347012 0.803639 0.500520 Mn\n0.356263 0.113913 0.175117 Zn\n0.849018 0.675199 0.625801 O\n0.454967 0.341725 0.749284 O\n0.531042 0.641095 0.293552 O\n0.137354 0.305052 0.420191 O\n0.159550 0.019353 0.662054 O\n0.801398 0.315691 0.086554 O\n0.832274 0.980130 0.353397 O\n0.213497 0.617997 0.957477 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 4.796039541103717,
"density_atomic": 0.09087879214679827,
"volume": 143.04767584279563,
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"formula_full": "Mn4 Zn1 O8",
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"formula_anonymous": "AB4C8",
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{
"id": "jvasp-107559",
"created_at": "2022-09-04T14:36:46.678402Z",
"updated_at": "2022-09-04T14:36:46.678412Z",
"structure_string": "Ga1 Ni4 Ge3\n1.0\n6.082921 0.009103 1.100175\n4.867019 3.648853 1.100175\n0.023624 0.007892 4.928632\nGa Ni Ge\n1 4 3\ndirect\n0.427409 0.427408 0.290873 Ga\n0.001520 0.001519 0.999545 Ni\n0.205525 0.205524 0.671664 Ni\n0.792974 0.792971 0.328394 Ni\n0.001315 0.001315 0.500285 Ni\n0.569372 0.569370 0.711476 Ge\n0.185514 0.185513 0.176675 Ge\n0.816376 0.816373 0.821091 Ge\n",
"nsites": 8,
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"elements": [
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"Ge"
],
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"density": 7.9534836091534755,
"density_atomic": 0.07334682373144687,
"volume": 109.07084442117517,
"volume_molar": 8.21049972395472,
"formula_full": "Ga1 Ni4 Ge3",
"formula_reduced": "GaNi4Ge3",
"formula_anonymous": "AB3C4",
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"spacegroup": 8
},
{
"id": "jvasp-18435",
"created_at": "2022-09-04T14:36:46.877325Z",
"updated_at": "2022-09-04T14:36:46.877349Z",
"structure_string": "Cu1 C1 O3\n1.0\n3.038920 -0.393160 -0.042307\n-0.084599 4.319073 1.741489\n-0.543089 0.467358 4.602279\nCu C O\n1 1 3\ndirect\n0.463330 0.434887 0.434887 Cu\n0.110540 0.021804 0.021804 C\n0.385659 0.155040 0.155040 O\n0.977735 0.171108 0.707159 O\n0.977735 0.707160 0.171108 O\n",
"nsites": 5,
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"elements": [
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"C",
"O"
],
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"density": 3.534072104965454,
"density_atomic": 0.08612640890586411,
"volume": 58.05420269484339,
"volume_molar": 6.992211606758364,
"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.54746619,
"spacegroup": 8
},
{
"id": "jvasp-104678",
"created_at": "2022-09-04T14:36:47.952461Z",
"updated_at": "2022-09-04T14:36:47.952490Z",
"structure_string": "Ti2 V1 Te4\n1.0\n6.520811 -0.029350 3.453101\n5.363255 3.709087 3.453101\n0.028246 0.008746 7.013830\nTi V Te\n2 1 4\ndirect\n0.001362 0.001364 0.997986 Ti\n0.246556 0.246557 0.710701 Ti\n0.752490 0.752491 0.288009 V\n0.111606 0.111607 0.542182 Te\n0.889332 0.889334 0.452661 Te\n0.364984 0.364985 0.965619 Te\n0.633667 0.633668 0.042839 Te\n",
"nsites": 7,
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"elements": [
"Ti",
"V",
"Te"
],
"chemical_system": "Te-Ti-V",
"density": 6.4053183813997565,
"density_atomic": 0.04109361898764217,
"volume": 170.34274839860336,
"volume_molar": 14.654685832880771,
"formula_full": "Ti2 V1 Te4",
"formula_reduced": "Ti2VTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4676317047619047,
"spacegroup": 8
},
{
"id": "jvasp-53615",
"created_at": "2022-09-04T14:36:48.592454Z",
"updated_at": "2022-09-04T14:36:48.592471Z",
"structure_string": "H2 C4 O4\n1.0\n4.857934 -0.050609 -1.354817\n-2.811809 3.961822 -1.354737\n0.026616 0.050931 5.043859\nH C O\n2 4 4\ndirect\n0.480284 0.025299 0.505583 H\n0.974329 0.477680 0.452009 H\n0.338285 0.562071 0.900356 C\n0.440472 0.346364 0.786836 C\n0.560657 0.661770 0.222425 C\n0.653607 0.441523 0.095132 C\n0.148224 0.635579 0.783804 O\n0.637369 0.850504 0.487873 O\n0.359942 0.151911 0.511854 O\n0.846928 0.358193 0.205121 O\n",
"nsites": 10,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.9518887122555733,
"density_atomic": 0.10305919653981632,
"volume": 97.03161227476248,
"volume_molar": 5.843380272883634,
"formula_full": "H2 C4 O4",
"formula_reduced": "H(CO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 8
},
{
"id": "jvasp-107279",
"created_at": "2022-09-04T14:36:48.481636Z",
"updated_at": "2022-09-04T14:36:48.481656Z",
"structure_string": "Ti2 V1 Se4\n1.0\n6.238595 -0.028003 3.101603\n5.247458 3.374172 3.101603\n0.008596 0.002504 6.408990\nTi V Se\n2 1 4\ndirect\n-0.000396 -0.000399 0.999796 Ti\n0.252321 0.252319 0.700562 Ti\n0.747516 0.747516 0.299738 V\n0.111273 0.111271 0.545822 Se\n0.890095 0.890095 0.448614 Se\n0.363830 0.363827 0.971100 Se\n0.635366 0.635366 0.034365 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.657509998007311,
"density_atomic": 0.05156416401097244,
"volume": 135.75319476740583,
"volume_molar": 11.678926392985906,
"formula_full": "Ti2 V1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 8
},
{
"id": "jvasp-104002",
"created_at": "2022-09-04T14:36:51.255872Z",
"updated_at": "2022-09-04T14:36:51.255887Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.301360 0.113928 0.526829\n1.627895 5.544948 1.589978\n-0.090953 -0.138611 7.186864\nSn H C F\n2 8 4 4\ndirect\n0.577490 0.622511 0.459462 Sn\n0.077490 0.122512 0.959462 Sn\n0.168221 0.462753 0.115120 H\n0.536285 0.327916 0.255191 H\n0.904442 0.205187 0.377837 H\n0.798447 0.585980 0.991927 H\n0.668222 0.962754 0.615120 H\n0.404443 0.705187 0.877836 H\n0.036283 0.827916 0.755190 H\n0.298445 0.085982 0.491926 H\n0.758113 0.364730 0.278771 C\n0.942646 0.429856 0.094220 C\n0.442649 0.929855 0.594219 C\n0.258115 0.864731 0.778771 C\n0.192203 0.856288 0.217849 F\n0.132342 0.542930 0.531197 F\n0.692202 0.356288 0.717849 F\n0.632341 0.042930 0.031197 F\n",
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],
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"volume": 171.15799992242933,
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"formula_full": "Sn2 H8 C4 F4",
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},
{
"id": "jvasp-104151",
"created_at": "2022-09-04T14:36:49.170686Z",
"updated_at": "2022-09-04T14:36:49.170712Z",
"structure_string": "H12 C6 O2\n1.0\n4.384654 -0.106124 -1.061813\n-1.988179 4.043526 -0.402143\n0.026650 0.138323 8.388412\nH C O\n12 6 2\ndirect\n0.062371 0.217219 0.095272 H\n0.381145 0.464635 0.664199 H\n0.067968 0.489444 0.851111 H\n0.889409 0.734203 0.924614 H\n0.372880 0.217045 0.924643 H\n0.562359 0.216716 0.595237 H\n0.545856 0.966982 0.850825 H\n0.567988 0.490020 0.351141 H\n0.045819 0.967555 0.350882 H\n0.389356 0.734693 0.424651 H\n0.872884 0.217700 0.424669 H\n0.881163 0.465179 0.164208 H\n0.886587 0.092951 0.309911 C\n0.400382 0.606961 0.309980 C\n0.044473 0.345426 0.206582 C\n0.386605 0.092367 0.809871 C\n0.900389 0.606415 0.809946 C\n0.544468 0.344891 0.706558 C\n0.548145 0.847989 0.212874 O\n0.048170 0.847401 0.712826 O\n",
"nsites": 20,
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"O"
],
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"density": 1.3067794987167058,
"density_atomic": 0.13549804777195068,
"volume": 147.6036026265183,
"volume_molar": 4.4444483584999945,
"formula_full": "H12 C6 O2",
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"formula_anonymous": "AB3C6",
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"spacegroup": 8
}
]
}