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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=84",
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"results": [
{
"id": "jvasp-117094",
"created_at": "2022-09-04T14:38:48.521446Z",
"updated_at": "2022-09-04T14:38:48.521473Z",
"structure_string": "V6 O2 F22\n1.0\n5.012519 0.004753 -0.005669\n-0.002646 5.334262 -0.872545\n-0.002092 0.137135 13.951158\nV O F\n6 2 22\ndirect\n-0.001308 0.003180 -0.000516 V\n0.451047 0.172721 0.330533 V\n0.010577 0.310655 0.666064 V\n0.498620 0.503285 -0.000156 V\n0.960527 0.672019 0.333350 V\n0.529250 0.780683 0.662559 V\n0.394992 0.136817 0.215608 O\n0.710148 0.523871 0.635179 O\n0.215484 0.632577 0.700726 F\n0.624799 0.526475 0.117937 F\n0.884288 0.699229 0.456165 F\n0.619163 0.874447 0.784590 F\n0.663547 0.844763 0.299291 F\n0.388952 0.815895 0.549866 F\n0.121258 0.982044 0.881138 F\n0.277781 0.474048 0.370985 F\n0.124850 0.654833 0.221598 F\n0.187420 0.322654 0.032547 F\n0.125806 0.314237 0.547989 F\n0.780194 0.372691 0.297974 F\n0.391264 0.478207 0.879406 F\n0.312550 0.817559 0.031862 F\n0.891909 0.367533 0.785712 F\n0.649950 0.185101 0.441674 F\n0.893582 0.026842 0.120165 F\n0.306479 0.137711 0.699236 F\n0.687140 0.184601 0.967690 F\n0.815512 0.009475 0.633065 F\n0.812335 0.688715 0.966830 F\n0.171880 0.987126 0.370944 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.3582252685301364,
"density_atomic": 0.08029393657663375,
"volume": 373.6272161892018,
"volume_molar": 7.500118958861081,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
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{
"id": "jvasp-120385",
"created_at": "2022-09-04T14:38:48.791312Z",
"updated_at": "2022-09-04T14:38:48.791335Z",
"structure_string": "Au1 Br3\n1.0\n7.326739 -1.364499 -1.403514\n4.631630 -4.649448 -1.302090\n0.686804 -3.685441 -5.053460\nAu Br\n1 3\ndirect\n0.094007 0.648585 0.788629 Au\n0.873087 0.027177 0.973147 Br\n0.684598 0.479193 0.242166 Br\n0.308505 0.207030 0.659780 Br\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.03180991359595588,
"volume": 125.74696212027862,
"volume_molar": 18.93164765076765,
"formula_full": "Au1 Br3",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-117798",
"created_at": "2022-09-04T14:38:48.585582Z",
"updated_at": "2022-09-04T14:38:48.585601Z",
"structure_string": "I1 Br3\n1.0\n5.822527 -0.632427 -0.213850\n4.891228 -4.552760 0.982686\n-0.174135 1.406470 -6.701782\nI Br\n1 3\ndirect\n0.138656 0.559634 0.528508 I\n0.746153 0.164438 0.935176 Br\n0.392374 0.699832 0.292265 Br\n0.926496 0.428119 0.729745 Br\n",
"nsites": 4,
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"elements": [
"I",
"Br"
],
"chemical_system": "Br-I",
"density": 4.122216822402153,
"density_atomic": 0.02708505698756472,
"volume": 147.68290876539334,
"volume_molar": 22.234181610785914,
"formula_full": "I1 Br3",
"formula_reduced": "IBr3",
"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-117792",
"created_at": "2022-09-04T14:38:48.505583Z",
"updated_at": "2022-09-04T14:38:48.505608Z",
"structure_string": "I2 Br1\n1.0\n4.349434 -1.049828 0.813130\n-0.641091 -4.245619 -0.266414\n-0.959715 -3.031680 -6.079559\nI Br\n2 1\ndirect\n0.667496 0.002745 0.375638 I\n0.359743 -0.008079 0.699898 I\n0.989746 0.004175 0.056426 Br\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.027065315240995973,
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"volume_molar": 22.250399473929765,
"formula_full": "I2 Br1",
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"formula_anonymous": "AB2",
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"spacegroup": 1
},
{
"id": "jvasp-117135",
"created_at": "2022-09-04T14:38:48.601790Z",
"updated_at": "2022-09-04T14:38:48.601815Z",
"structure_string": "Re2 Cl5 O4\n1.0\n5.093123 -0.221889 -2.184530\n-0.940923 5.651314 -1.650371\n-0.730905 0.062338 8.674989\nRe Cl O\n2 5 4\ndirect\n0.969734 0.461405 0.437850 Re\n0.903692 -0.002188 -0.001246 Re\n0.249384 -0.033826 0.272382 Cl\n0.519034 0.109850 0.799428 Cl\n0.597521 0.725630 0.006962 Cl\n0.177187 0.362613 0.071934 Cl\n-0.096257 0.296987 0.619407 Cl\n0.833158 0.711150 0.433318 O\n0.323054 0.543432 0.519168 O\n0.806049 0.256019 0.214064 O\n-0.019663 0.825422 0.847630 O\n",
"nsites": 11,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Re",
"density": 4.25945019237295,
"density_atomic": 0.045978793211762944,
"volume": 239.24072885814292,
"volume_molar": 13.097648588261189,
"formula_full": "Re2 Cl5 O4",
"formula_reduced": "Re2Cl5O4",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 2.5421536670454543,
"spacegroup": 1
},
{
"id": "jvasp-119180",
"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
"nsites": 25,
"nelements": 3,
"elements": [
"In",
"Ga",
"S"
],
"chemical_system": "Ga-In-S",
"density": 3.976254699223959,
"density_atomic": 0.04264783551915896,
"volume": 586.1962206445176,
"volume_molar": 14.12062461480521,
"formula_full": "In5 Ga5 S15",
"formula_reduced": "InGaS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.883934459,
"spacegroup": 1
},
{
"id": "jvasp-122017",
"created_at": "2022-09-04T14:38:54.468009Z",
"updated_at": "2022-09-04T14:38:54.468037Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.891269 -0.027549 0.467870\n0.719490 4.699467 1.471990\n0.018553 0.011913 8.545450\nLi Mn Co O\n7 2 3 12\ndirect\n0.244846 0.419006 0.090502 Li\n0.748360 0.586940 0.912385 Li\n0.251353 0.747495 0.742010 Li\n0.235763 0.082409 0.419059 Li\n0.761101 0.249205 0.262298 Li\n0.762795 0.915138 0.573852 Li\n0.000450 0.658876 0.341318 Li\n0.999196 0.000241 0.000700 Mn\n0.499900 0.827105 0.175207 Mn\n0.000331 0.335218 0.663262 Co\n0.499847 0.500816 0.498059 Co\n0.499633 0.166358 0.832914 Co\n0.863089 0.657184 0.116171 O\n0.135620 0.037101 0.192580 O\n0.633690 0.186133 0.037244 O\n0.129398 0.350683 0.870272 O\n0.135827 0.680001 0.547001 O\n0.605942 0.862376 0.368642 O\n0.630224 0.509752 0.702840 O\n0.365804 0.812505 0.963268 O\n0.869601 0.980974 0.797296 O\n0.369599 0.154889 0.631922 O\n0.392670 0.480558 0.290564 O\n0.864957 0.299037 0.470637 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.456185399799469,
"density_atomic": 0.12215304502026376,
"volume": 196.47484019754629,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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},
{
"id": "jvasp-120601",
"created_at": "2022-09-04T14:38:51.592668Z",
"updated_at": "2022-09-04T14:38:51.592689Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n5.009992 0.012329 -0.019900\n-0.276342 5.277519 -0.312218\n-0.025035 -0.053118 7.313621\nLi V O F\n1 4 5 7\ndirect\n0.514476 0.075100 0.194416 Li\n0.986494 0.969564 0.495691 V\n0.495631 0.520019 0.016573 V\n0.465415 0.487014 0.497106 V\n0.007173 0.006752 0.987778 V\n0.202606 0.293992 0.546325 O\n0.409193 0.506383 0.253769 O\n0.293314 0.210076 0.962054 O\n0.810697 0.696399 0.455850 O\n0.704277 0.812306 0.050561 O\n0.192950 0.696572 0.929624 F\n0.867873 0.020952 0.744033 F\n0.799988 0.307125 0.068557 F\n0.688362 0.182297 0.425070 F\n0.611499 0.497164 0.749909 F\n0.313510 0.807345 0.565900 F\n0.144982 0.984642 0.249496 F\n",
"nsites": 17,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.639468158173515,
"density_atomic": 0.0879400364158167,
"volume": 193.31354287388513,
"volume_molar": 6.848008035299007,
"formula_full": "Li1 V4 O5 F7",
"formula_reduced": "LiV4O5F7",
"formula_anonymous": "AB4C5D7",
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{
"id": "jvasp-113452",
"created_at": "2022-09-04T14:38:49.112113Z",
"updated_at": "2022-09-04T14:38:49.112131Z",
"structure_string": "B1 O3\n1.0\n4.732208 0.188070 0.975990\n-0.953253 -3.931207 0.477193\n-0.700481 1.621834 -2.869574\nB O\n1 3\ndirect\n0.774077 0.065290 0.722584 B\n0.103448 0.216015 -0.007883 O\n0.543068 0.847745 0.135798 O\n0.654695 0.177502 0.089353 O\n",
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"elements": [
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"volume_molar": 6.766973168317231,
"formula_full": "B1 O3",
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},
{
"id": "jvasp-119366",
"created_at": "2022-09-04T14:38:49.295295Z",
"updated_at": "2022-09-04T14:38:49.295322Z",
"structure_string": "V6 O9 F9\n1.0\n5.035520 -0.003383 -0.022364\n-2.511185 4.428521 -0.089428\n-0.004007 0.039701 13.076930\nV O F\n6 9 9\ndirect\n0.996466 0.972479 0.486417 V\n0.948799 0.977209 0.997986 V\n0.643285 0.324994 0.156709 V\n0.381488 0.677062 0.328924 V\n0.715376 0.349486 0.664249 V\n0.324186 0.637920 0.824739 V\n0.668553 0.923339 0.417972 O\n0.655721 0.746863 0.919164 O\n0.921809 0.264034 0.588007 O\n0.393971 0.417155 0.750953 O\n0.596774 0.590217 0.252318 O\n0.766188 0.084134 0.086129 O\n0.980825 0.589177 0.753550 O\n0.354982 0.264357 0.082041 O\n0.077943 0.746809 0.418346 O\n0.722900 0.665437 0.583820 F\n0.002544 0.405804 0.255239 F\n0.395191 0.997327 0.249593 F\n0.320760 0.070079 0.589758 F\n0.052733 0.337784 0.919473 F\n0.280395 0.338005 0.421285 F\n0.590977 0.007064 0.752514 F\n0.254950 0.941345 0.917961 F\n0.953190 0.671919 0.082854 F\n",
"nsites": 24,
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],
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"density_atomic": 0.08232628639837528,
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"formula_full": "V6 O9 F9",
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{
"id": "jvasp-118800",
"created_at": "2022-09-04T14:38:49.205888Z",
"updated_at": "2022-09-04T14:38:49.205914Z",
"structure_string": "Na1 Se3\n1.0\n4.152559 0.444549 -0.355478\n2.135309 -7.036819 -0.366538\n-0.730278 2.725198 -3.433161\nNa Se\n1 3\ndirect\n0.435305 0.412251 0.003653 Na\n0.109948 -0.012405 0.103929 Se\n0.434781 0.911165 0.490213 Se\n0.936199 0.397361 0.488911 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.010304963754417,
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"volume": 107.60376281054177,
"volume_molar": 16.200125148768393,
"formula_full": "Na1 Se3",
"formula_reduced": "NaSe3",
"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-120754",
"created_at": "2022-09-04T14:38:49.404108Z",
"updated_at": "2022-09-04T14:38:49.404133Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.423078 0.009817 0.004475\n0.221604 4.479054 0.007492\n-0.004157 -0.073226 14.379554\nFe O F\n10 14 6\ndirect\n0.002464 0.003692 0.985335 Fe\n0.506290 0.502757 0.097962 Fe\n0.525298 0.545465 0.693574 Fe\n0.469387 0.471105 0.501289 Fe\n0.493182 0.506334 0.903355 Fe\n0.474189 0.475668 0.302673 Fe\n0.012972 0.014607 0.403272 Fe\n-0.001780 0.005108 0.602044 Fe\n0.014135 0.970590 0.804844 Fe\n0.010359 0.009577 0.207018 Fe\n0.711016 0.310290 -0.001093 O\n0.808236 0.822717 0.700683 O\n0.791987 0.805083 0.896714 O\n0.697574 0.307307 0.201424 O\n0.692634 0.299546 0.402690 O\n0.701559 0.312027 0.599287 O\n0.297282 0.687459 0.200959 O\n0.306479 0.681839 0.798524 O\n0.293693 0.697986 0.599718 O\n0.291565 0.697187 -0.001923 O\n0.197162 0.187424 0.305982 O\n0.193201 0.186272 0.501871 O\n0.214278 0.193166 0.896470 O\n0.286635 0.685704 0.402706 O\n0.807188 0.824903 0.094957 F\n0.213390 0.195550 0.700921 F\n0.200186 0.185580 0.091791 F\n0.717802 0.312027 0.798093 F\n0.788551 0.806176 0.502416 F\n0.783072 0.796837 0.306441 F\n",
"nsites": 30,
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"elements": [
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"formula_full": "Fe10 O14 F6",
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"formula_anonymous": "A3B5C7",
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"spacegroup": 1
}
]
}