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{
"id": "jvasp-119489",
"created_at": "2022-09-04T14:38:51.407319Z",
"updated_at": "2022-09-04T14:38:51.407343Z",
"structure_string": "Na2 Ho2 Ti4 O12\n1.0\n5.291313 -0.000000 0.000000\n0.000000 5.514007 0.000000\n-0.000000 -0.000000 7.586207\nNa Ho Ti O\n2 2 4 12\ndirect\n0.494856 0.714372 0.500000 Na\n0.994855 0.285629 -0.000000 Na\n0.016600 0.177178 0.500000 Ho\n0.516600 0.822823 -0.000000 Ho\n0.511909 0.265309 0.752456 Ti\n0.011909 0.734692 0.252456 Ti\n0.511909 0.265309 0.247544 Ti\n0.011909 0.734692 0.747544 Ti\n0.602601 0.277365 0.500000 O\n0.919421 0.774161 0.500000 O\n0.282826 0.960434 0.708638 O\n0.188525 0.442430 0.303397 O\n0.688525 0.557571 0.196604 O\n0.282826 0.960434 0.291363 O\n0.688525 0.557571 0.803397 O\n0.782826 0.039567 0.208638 O\n0.102601 0.722635 -0.000000 O\n0.188525 0.442430 0.696604 O\n0.782826 0.039567 0.791363 O\n0.419421 0.225839 -0.000000 O\n",
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{
"id": "jvasp-11749",
"created_at": "2022-09-04T14:37:07.188227Z",
"updated_at": "2022-09-04T14:37:07.188238Z",
"structure_string": "Rb1 Cr4 O8\n1.0\n2.970827 0.012738 0.001531\n-1.455407 -6.964912 -0.013589\n-1.481776 0.005957 -6.959797\nRb Cr O\n1 4 8\ndirect\n0.500008 0.999998 0.000003 Rb\n0.652633 0.815651 0.489604 Cr\n0.836976 0.489627 0.184337 Cr\n0.347357 0.184355 0.510396 Cr\n0.163033 0.510369 0.815655 Cr\n0.836992 0.297304 0.376716 O\n0.163008 0.702705 0.623293 O\n0.539718 0.376647 0.702769 O\n0.460276 0.623352 0.297227 O\n0.795922 0.640925 0.950928 O\n0.844966 0.049030 0.640929 O\n0.204077 0.359060 0.049072 O\n0.155024 0.950970 0.359072 O\n",
"nsites": 13,
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"density_atomic": 0.09036272272830496,
"volume": 143.8646336397732,
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"formula_anonymous": "AB4C8",
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"spacegroup": 87
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{
"id": "jvasp-12067",
"created_at": "2022-09-04T14:38:00.020480Z",
"updated_at": "2022-09-04T14:38:00.020507Z",
"structure_string": "Cr6 O16\n1.0\n5.629474 0.000000 0.000000\n-2.814737 4.875267 -0.000000\n-0.000000 -0.000000 8.870815\nCr O\n6 16\ndirect\n0.665863 0.832933 0.250074 Cr\n0.832933 0.167069 0.750074 Cr\n0.167068 0.334138 0.250074 Cr\n0.832931 0.665864 0.750074 Cr\n0.334138 0.167069 0.750074 Cr\n0.167068 0.832933 0.250074 Cr\n0.970358 0.485180 0.856668 O\n0.333333 0.666666 0.131778 O\n0.000000 0.000000 0.867632 O\n0.000000 0.000000 0.367632 O\n0.514819 0.029641 0.856668 O\n0.485180 0.970361 0.356667 O\n0.029640 0.514820 0.356667 O\n0.304906 0.152453 0.145170 O\n0.152453 0.847548 0.645169 O\n0.485179 0.514820 0.356667 O\n0.847546 0.695094 0.145170 O\n0.152453 0.304907 0.645169 O\n0.695093 0.847548 0.645169 O\n0.847547 0.152453 0.145170 O\n0.514819 0.485180 0.856668 O\n0.666666 0.333334 0.631778 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 3.8738469229592347,
"density_atomic": 0.09036347747984258,
"volume": 243.46119265836742,
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"formula_full": "Cr6 O16",
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"formula_anonymous": "A3B8",
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"spacegroup": 186
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{
"id": "jvasp-61682",
"created_at": "2022-09-04T14:35:43.327852Z",
"updated_at": "2022-09-04T14:35:43.327862Z",
"structure_string": "Ni6 Ge2 B1\n1.0\n3.099869 -5.369130 0.000000\n3.100008 5.369210 0.000000\n0.000000 0.000000 2.991957\nNi Ge B\n6 2 1\ndirect\n-0.000006 0.763234 0.000000 Ni\n0.236760 0.236766 0.000000 Ni\n0.763248 0.000000 0.000000 Ni\n0.000002 0.380985 0.500001 Ni\n0.619017 0.619015 0.500001 Ni\n0.380985 0.000000 0.500001 Ni\n0.666666 0.333332 0.000000 Ge\n0.333335 0.666669 0.000000 Ge\n-0.000005 -0.000000 0.500001 B\n",
"nsites": 9,
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"volume": 99.59684381857355,
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"formula_full": "Ni6 Ge2 B1",
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"spacegroup": 189
},
{
"id": "jvasp-48742",
"created_at": "2022-09-04T14:35:45.540288Z",
"updated_at": "2022-09-04T14:35:45.540312Z",
"structure_string": "V6 O6 F6\n1.0\n3.037082 0.000000 0.000000\n0.000000 4.667820 0.000000\n0.000000 0.000000 14.050860\nV O F\n6 6 6\ndirect\n0.000000 0.225985 0.000646 V\n0.000000 0.331747 0.333608 V\n0.000000 0.230444 0.666272 V\n0.500000 0.769556 0.166272 V\n0.500000 0.774015 0.500646 V\n0.500000 0.668253 0.833608 V\n0.500000 0.041680 0.065269 O\n0.000000 0.958320 0.565269 O\n0.000000 0.575624 0.434796 O\n0.000000 0.516386 0.767931 O\n0.500000 0.424376 0.934796 O\n0.500000 0.483614 0.267931 O\n0.500000 0.451795 0.602048 F\n0.000000 0.548205 0.102048 F\n0.000000 0.981279 0.234124 F\n0.000000 0.923046 0.895307 F\n0.500000 0.076954 0.395307 F\n0.500000 0.018721 0.734124 F\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09036473517869599,
"volume": 199.19274885722905,
"volume_molar": 6.664259844386458,
"formula_full": "V6 O6 F6",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
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},
{
"id": "jvasp-42636",
"created_at": "2022-09-04T14:36:12.637676Z",
"updated_at": "2022-09-04T14:36:12.637687Z",
"structure_string": "Li2 Sc2 V2 O8\n1.0\n2.904943 -5.288325 0.008540\n2.904943 5.288325 -0.008540\n2.904943 1.601947 5.039863\nLi Sc V O\n2 2 2 8\ndirect\n0.117894 0.250000 0.132105 Li\n0.882104 0.749999 0.867894 Li\n0.500000 -0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 Sc\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.286036 0.012319 0.726282 O\n0.238601 0.512319 0.273717 O\n0.253917 0.534580 0.711502 O\n0.253917 0.965420 0.280661 O\n0.746082 0.034579 0.719338 O\n0.746082 0.465420 0.288497 O\n0.761398 0.487681 0.726282 O\n0.713963 0.987681 0.273717 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.576362634948344,
"density_atomic": 0.09036509121744288,
"volume": 154.9270831400171,
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"formula_full": "Li2 Sc2 V2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-47645",
"created_at": "2022-09-04T14:36:54.728021Z",
"updated_at": "2022-09-04T14:36:54.728045Z",
"structure_string": "Li6 Cu4 F16\n1.0\n0.000000 5.861532 0.058359\n5.193939 0.000000 0.000000\n0.000000 -0.863379 -9.459252\nLi Cu F\n6 4 16\ndirect\n0.151578 0.529473 0.739663 Li\n0.151578 0.970528 0.239663 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.848422 0.029472 0.760337 Li\n0.848422 0.470528 0.260337 Li\n0.639169 0.980665 0.370614 Cu\n0.639169 0.519335 0.870614 Cu\n0.360831 0.019335 0.629385 Cu\n0.360831 0.480665 0.129386 Cu\n0.534755 0.698904 0.682211 F\n0.774586 0.658002 0.424502 F\n0.774586 0.841998 0.924502 F\n0.652931 0.351066 0.070515 F\n0.652931 0.148934 0.570515 F\n0.534755 0.801096 0.182211 F\n0.465245 0.301096 0.317788 F\n0.225413 0.341998 0.575498 F\n0.347069 0.851066 0.429485 F\n0.347069 0.648934 0.929485 F\n0.225413 0.158002 0.075498 F\n0.908663 0.370860 0.812172 F\n0.091337 0.629140 0.187828 F\n0.091337 0.870861 0.687828 F\n0.465245 0.198904 0.817788 F\n0.908663 0.129140 0.312172 F\n",
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],
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"volume": 287.7199252179977,
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"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-90161",
"created_at": "2022-09-04T14:35:41.758514Z",
"updated_at": "2022-09-04T14:35:41.758542Z",
"structure_string": "Ni6 Ge2 B1\n1.0\n0.000000 0.000000 -2.993146\n-3.099276 -5.368103 0.000000\n-3.099263 5.368095 0.000000\nNi Ge B\n6 2 1\ndirect\n0.000000 0.236734 0.000000 Ni\n0.000000 0.763240 0.763257 Ni\n0.000000 -0.000016 0.236743 Ni\n0.500001 0.618994 0.000001 Ni\n0.500001 0.380988 0.380997 Ni\n0.500001 -0.000010 0.619003 Ni\n0.000000 0.333325 0.666671 Ge\n0.000000 0.666654 0.333330 Ge\n0.500001 -0.000010 -0.000000 B\n",
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],
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"volume": 99.59505048304291,
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"formula_full": "Ni6 Ge2 B1",
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
},
{
"id": "jvasp-7856",
"created_at": "2022-09-04T14:37:03.320985Z",
"updated_at": "2022-09-04T14:37:03.321020Z",
"structure_string": "Y1 Cr1 O3\n1.0\n3.810479 0.000000 0.000000\n0.000000 3.810479 0.000000\n0.000000 0.000000 3.810436\nY Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 55.326578909061524,
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"formula_full": "Y1 Cr1 O3",
"formula_reduced": "YCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.62856667,
"spacegroup": 221
},
{
"id": "jvasp-48292",
"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
"nsites": 15,
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],
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"density": 3.1682859314286675,
"density_atomic": 0.09037472552784365,
"volume": 165.97560780838702,
"volume_molar": 6.663523152991078,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-44354",
"created_at": "2022-09-04T14:38:09.992866Z",
"updated_at": "2022-09-04T14:38:09.992891Z",
"structure_string": "Li4 V1 Ga3 O8\n1.0\n5.036008 0.001175 -0.001129\n-0.002818 5.491368 0.000402\n-0.007661 -0.001606 6.401725\nLi V Ga O\n4 1 3 8\ndirect\n0.502270 0.918007 0.374801 Li\n0.004878 0.579878 0.876325 Li\n0.502603 0.416619 0.125582 Li\n0.004717 0.083838 0.624147 Li\n0.503723 0.913408 0.871914 V\n0.999249 0.585607 0.373463 Ga\n0.499659 0.415139 0.622637 Ga\n0.998590 0.085889 0.129364 Ga\n0.121270 0.929158 0.887564 O\n0.110994 0.910297 0.365941 O\n0.610573 0.581760 0.864180 O\n0.626173 0.575247 0.384063 O\n0.126492 0.429011 0.613860 O\n0.110733 0.410805 0.136706 O\n0.611162 0.091085 0.630861 O\n0.624516 0.074253 0.118582 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Li-O-V",
"density": 3.9006991800249904,
"density_atomic": 0.09037661376203135,
"volume": 177.03694942730698,
"volume_molar": 6.663383932326525,
"formula_full": "Li4 V1 Ga3 O8",
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"formula_anonymous": "AB3C4D8",
"energy_above_hull": 1.8206405734375,
"spacegroup": 1
},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
"density": 3.1502178064016846,
"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.833304645517241,
"spacegroup": 1
}
]
}