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{
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"results": [
{
"id": "jvasp-119425",
"created_at": "2022-09-04T14:38:50.068024Z",
"updated_at": "2022-09-04T14:38:50.068056Z",
"structure_string": "Fe10 O9 F11\n1.0\n4.669857 -0.029527 0.020744\n-0.300965 4.649727 -0.008112\n0.074779 0.004441 15.099331\nFe O F\n10 9 11\ndirect\n0.016523 0.960110 0.005956 Fe\n0.033982 0.011534 0.194432 Fe\n0.983781 0.987438 0.401762 Fe\n0.029108 0.021540 0.610884 Fe\n0.027825 0.014774 0.793305 Fe\n0.464524 0.507012 0.093176 Fe\n0.480048 0.479539 0.490464 Fe\n0.493284 0.487057 0.303934 Fe\n0.450478 0.507566 0.698563 Fe\n0.503245 0.473864 0.908424 Fe\n0.690848 0.688703 0.396668 O\n0.700404 0.696068 0.000334 O\n0.307270 0.302547 0.803072 O\n0.305045 0.326181 0.592331 O\n0.291825 0.290597 0.394435 O\n0.315567 0.316110 0.205491 O\n0.281074 0.278514 -0.000040 O\n0.208173 0.813837 0.705771 O\n0.191434 0.802288 0.100829 O\n0.197110 0.799473 0.300004 F\n0.201921 0.805298 0.500240 F\n0.208452 0.785508 0.899778 F\n0.703481 0.706764 0.206921 F\n0.708137 0.719715 0.598105 F\n0.716566 0.710093 0.799739 F\n0.786609 0.205940 0.101951 F\n0.799354 0.200955 0.500928 F\n0.806514 0.192761 0.297808 F\n0.815585 0.181168 0.895592 F\n0.781827 0.227046 0.699143 F\n",
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"volume_molar": 6.578566420232528,
"formula_full": "Fe10 O9 F11",
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{
"id": "jvasp-116074",
"created_at": "2022-09-04T14:38:50.461696Z",
"updated_at": "2022-09-04T14:38:50.461722Z",
"structure_string": "O1 F3\n1.0\n4.377273 0.521537 0.785177\n-0.691184 -3.999768 0.060208\n0.113550 0.847653 -3.097877\nO F\n1 3\ndirect\n0.471790 -0.026758 0.520756 O\n0.753396 0.963575 0.352372 F\n0.116408 0.698904 -0.000547 F\n0.467204 0.333034 0.619586 F\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.07576058321187087,
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"formula_full": "O1 F3",
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{
"id": "jvasp-119539",
"created_at": "2022-09-04T14:38:50.240498Z",
"updated_at": "2022-09-04T14:38:50.240507Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n4.905683 -0.204918 -0.494624\n-0.307074 6.064731 -0.620597\n-0.285295 -0.712353 8.577930\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.580798 0.972943 0.220265 Li\n0.718370 0.520034 0.233866 Li\n0.278645 0.535768 0.811806 Li\n0.645024 0.125833 0.888785 Li\n0.168996 0.230592 0.341076 Mn\n0.855155 0.785763 0.663734 Mn\n0.281333 0.751293 0.423497 P\n0.735881 0.263288 0.576602 P\n0.220402 0.251752 0.040874 C\n0.822679 0.741158 0.967404 C\n0.642667 0.769131 0.838328 O\n0.927928 0.479545 0.655057 O\n0.783189 0.093882 0.689591 O\n0.195969 0.842139 0.586922 O\n0.435625 0.310607 0.556765 O\n0.585109 0.706473 0.437012 O\n0.714969 0.729963 0.093126 O\n0.092541 0.533622 0.340459 O\n0.241515 0.924280 0.311269 O\n0.403273 0.256622 0.175144 O\n0.321764 0.275590 0.916221 O\n-0.033784 0.222286 0.054963 O\n0.819836 0.166343 0.410662 O\n0.071768 0.734906 0.950348 O\n",
"nsites": 24,
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"elements": [
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"C",
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],
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"density_atomic": 0.09542790352674782,
"volume": 251.49876622064696,
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"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-119120",
"created_at": "2022-09-04T14:38:49.994372Z",
"updated_at": "2022-09-04T14:38:49.994390Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n5.815686 0.000297 -0.002137\n-2.908688 4.779739 -1.690400\n-0.000184 -0.012282 10.101679\nZr Ti Pb O\n3 1 4 12\ndirect\n0.355426 0.706166 0.116193 Zr\n0.853650 0.708956 0.621580 Zr\n0.106667 0.213012 0.369600 Zr\n0.600062 0.200293 0.867164 Ti\n0.204258 0.418120 0.746732 Pb\n0.708354 0.411016 0.227075 Pb\n0.465384 0.921594 0.493802 Pb\n0.948923 0.899633 0.982062 Pb\n0.768690 -0.000151 0.216812 O\n0.271835 -0.002358 0.732468 O\n0.971505 0.494546 0.469449 O\n0.491150 0.487200 0.971993 O\n0.463203 -0.000254 0.994717 O\n0.286667 0.002109 0.266104 O\n0.964750 0.488723 0.010604 O\n0.459848 0.506969 0.527005 O\n0.782276 0.481855 0.754447 O\n0.769546 0.004570 0.773882 O\n0.947391 -0.000736 0.508338 O\n0.303836 0.505550 0.257772 O\n",
"nsites": 20,
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"elements": [
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"Ti",
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"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.941155163357825,
"density_atomic": 0.07125325378906786,
"volume": 280.68893610397527,
"volume_molar": 8.451741414963925,
"formula_full": "Zr3 Ti1 Pb4 O12",
"formula_reduced": "Zr3Ti(PbO3)4",
"formula_anonymous": "AB3C4D12",
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{
"id": "jvasp-117272",
"created_at": "2022-09-04T14:38:49.739019Z",
"updated_at": "2022-09-04T14:38:49.739028Z",
"structure_string": "Co6 O5 F7\n1.0\n6.642497 -0.050336 1.972332\n1.163680 5.009928 1.543933\n0.031915 0.024278 5.383016\nCo O F\n6 5 7\ndirect\n0.840953 0.673003 0.701697 Co\n0.320195 0.673776 0.626680 Co\n0.664613 0.361804 0.316432 Co\n0.171483 0.308248 0.333491 Co\n0.498232 0.981187 0.012624 Co\n0.001288 0.990553 0.014965 Co\n0.668320 0.649556 0.035578 O\n0.331056 0.963288 0.348218 O\n0.038336 0.770991 0.778600 O\n0.370342 0.436383 0.416522 O\n0.960905 0.228722 0.231181 O\n0.338999 0.360814 0.941373 F\n0.660043 0.056522 0.638356 F\n0.635012 0.586388 0.575821 F\n0.309380 0.887365 0.889940 F\n0.691434 0.095602 0.106719 F\n-0.000377 0.290373 0.710641 F\n0.999794 0.685424 0.321158 F\n",
"nsites": 18,
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"elements": [
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"density": 5.257757752273952,
"density_atomic": 0.10059095080756077,
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"formula_full": "Co6 O5 F7",
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"formula_anonymous": "A5B6C7",
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{
"id": "jvasp-119390",
"created_at": "2022-09-04T14:38:49.496547Z",
"updated_at": "2022-09-04T14:38:49.496579Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.088421 0.005991 0.088686\n-2.510973 4.798487 -0.334264\n-0.010127 -0.093335 12.509778\nLi V O F\n3 6 3 15\ndirect\n0.598209 0.224064 0.107667 Li\n0.595524 0.200357 0.586774 Li\n0.291972 0.565583 0.922928 Li\n0.331665 0.640120 0.167957 V\n0.020617 0.022457 0.003154 V\n0.319120 0.659038 0.674698 V\n0.016070 0.005082 0.494187 V\n0.648117 0.322376 0.344035 V\n0.697069 0.353947 0.829499 V\n0.390153 0.189923 0.449362 O\n0.076391 0.538387 0.786753 O\n0.275497 0.335950 0.082767 O\n0.235243 0.799928 0.032635 F\n0.455536 0.545207 0.296824 F\n0.020837 0.337741 0.580169 F\n0.388395 0.012685 0.234373 F\n0.858837 0.107460 0.371237 F\n0.789950 0.233748 0.968557 F\n0.550559 0.447105 0.696174 F\n0.900216 0.460437 0.207420 F\n0.627839 0.996567 0.754030 F\n0.951537 0.647612 0.423089 F\n0.702906 0.686835 0.915801 F\n0.592373 0.820184 0.549029 F\n0.263064 0.171077 0.873372 F\n0.156238 0.906112 0.626544 F\n0.748497 0.876619 0.124857 F\n",
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"elements": [
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],
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"density_atomic": 0.08837903343611561,
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"volume_molar": 6.813992556677007,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 1
},
{
"id": "jvasp-117041",
"created_at": "2022-09-04T14:38:49.430805Z",
"updated_at": "2022-09-04T14:38:49.430836Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n5.667936 0.043637 0.281013\n-0.442435 4.680425 -0.473125\n-0.057292 0.097987 8.166608\nLi Cu O F\n1 6 1 11\ndirect\n0.939254 0.193418 0.286889 Li\n0.013921 0.987262 0.975196 Cu\n0.509898 0.489680 0.003462 Cu\n0.350910 0.978795 0.314486 Cu\n0.712778 0.638046 0.367206 Cu\n0.181705 0.496324 0.656037 Cu\n0.675649 0.001766 0.679521 Cu\n0.512585 0.691727 0.208046 O\n0.205880 0.705373 0.874919 F\n0.485299 0.286579 0.783314 F\n0.869216 0.707274 0.573131 F\n0.406787 0.783291 0.565559 F\n0.018113 0.809332 0.259064 F\n0.178801 0.280540 0.437154 F\n0.829529 0.265202 0.087961 F\n0.971280 0.207267 0.749898 F\n0.290575 0.190997 0.085877 F\n0.652219 0.208702 0.406314 F\n0.720619 0.772868 0.904718 F\n",
"nsites": 19,
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"elements": [
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"Cu",
"O",
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],
"chemical_system": "Cu-F-Li-O",
"density": 4.689513042009446,
"density_atomic": 0.08750460934458841,
"volume": 217.13141904535598,
"volume_molar": 6.882084046893045,
"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
"formula_anonymous": "ABC6D11",
"energy_above_hull": 0.0,
"spacegroup": 1
},
{
"id": "jvasp-119349",
"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
"nsites": 29,
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"density_atomic": 0.08910349041203537,
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"volume_molar": 6.758591310118396,
"formula_full": "Li4 Mn1 P6 O18",
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{
"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",
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"volume": 284.8474495122595,
"volume_molar": 5.717971453632734,
"formula_full": "Fe10 O14 F6",
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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",
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"elements": [
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"density_atomic": 0.03717342122173563,
"volume": 107.60376281054177,
"volume_molar": 16.200125148768393,
"formula_full": "Na1 Se3",
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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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"volume": 291.52292724421545,
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"formula_full": "V6 O9 F9",
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"formula_anonymous": "A2B3C3",
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"spacegroup": 1
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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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],
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"volume": 44.947293250031784,
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"formula_full": "B1 O3",
"formula_reduced": "BO3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.7223157708333336,
"spacegroup": 1
}
]
}