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{
"id": "jvasp-119378",
"created_at": "2022-09-04T14:38:50.964060Z",
"updated_at": "2022-09-04T14:38:50.964081Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.508950 -0.013239 -0.093556\n-0.172441 7.146719 -1.894603\n0.003091 -0.001592 7.435338\nFe O F\n8 10 6\ndirect\n0.497685 0.405550 0.141479 Fe\n0.508446 0.123026 0.370553 Fe\n0.456847 0.862053 0.633913 Fe\n0.507994 0.619949 0.873356 Fe\n0.993762 0.763737 0.261310 Fe\n0.024875 0.484725 0.480769 Fe\n0.072056 0.241224 0.740135 Fe\n0.954909 0.996068 0.994591 Fe\n0.799118 0.980788 0.228265 O\n0.681693 0.838961 0.843926 O\n0.703169 0.354129 0.340156 O\n0.701787 0.607271 0.103332 O\n0.314717 0.410235 0.908862 O\n0.304553 0.901358 0.411937 O\n0.193516 0.010571 0.778723 O\n0.201919 0.532318 0.278375 O\n0.207107 0.272649 0.508483 O\n0.291357 0.640738 0.647671 O\n0.787561 0.718295 0.487806 F\n0.207863 0.783170 0.029171 F\n0.291906 0.163952 0.136123 F\n0.697503 0.089740 0.617615 F\n0.789452 0.241172 0.975969 F\n0.810206 0.458322 0.707472 F\n",
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{
"id": "jvasp-119366",
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"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",
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"formula_anonymous": "A2B3C3",
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{
"id": "jvasp-119674",
"created_at": "2022-09-04T14:38:50.312895Z",
"updated_at": "2022-09-04T14:38:50.312922Z",
"structure_string": "Sr8 Ir4 N12\n1.0\n6.277851 -0.006036 -0.265573\n-10.168749 4.932735 -0.000000\n-0.009123 -0.018806 12.460999\nSr Ir N\n8 4 12\ndirect\n0.440080 0.020176 0.855744 Sr\n0.559916 0.580094 0.644256 Sr\n0.559916 0.979821 0.144256 Sr\n0.440080 0.419903 0.355744 Sr\n0.533123 0.874790 0.575517 Sr\n0.466872 0.341665 0.924483 Sr\n0.466873 0.125207 0.424483 Sr\n0.533124 0.658333 0.075517 Sr\n0.408866 0.709669 0.332172 Ir\n0.591130 0.300802 0.167829 Ir\n0.591130 0.290328 0.667829 Ir\n0.408866 0.699196 0.832172 Ir\n-0.000001 0.000514 0.750000 N\n-0.000002 0.619506 0.750000 N\n-0.000001 0.380493 0.250000 N\n0.585485 0.123484 0.632909 N\n0.414512 0.537997 0.867091 N\n0.414511 0.876513 0.367091 N\n0.585485 0.462000 0.132909 N\n0.506212 0.158022 0.041940 N\n0.493785 0.651808 0.458060 N\n0.493784 0.841976 0.958060 N\n0.506211 0.348190 0.541940 N\n-0.000002 0.999484 0.250000 N\n",
"nsites": 24,
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"elements": [
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"Ir",
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],
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"density": 7.063492158551461,
"density_atomic": 0.062329264396939116,
"volume": 385.05187301999666,
"volume_molar": 9.661819080116944,
"formula_full": "Sr8 Ir4 N12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-119589",
"created_at": "2022-09-04T14:38:53.972012Z",
"updated_at": "2022-09-04T14:38:53.972043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
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"elements": [
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"density": 4.424832028045584,
"density_atomic": 0.1212935857545964,
"volume": 197.86701704538012,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"spacegroup": 8
},
{
"id": "jvasp-119364",
"created_at": "2022-09-04T14:38:49.284251Z",
"updated_at": "2022-09-04T14:38:49.284266Z",
"structure_string": "Li2 V6 O16\n1.0\n3.597952 0.000000 0.000000\n-0.000000 6.506390 1.634019\n-0.000000 -0.076475 11.864219\nLi V O\n2 6 16\ndirect\n0.000000 0.184296 0.324067 Li\n0.500000 0.525247 0.049992 Li\n0.500000 0.260929 0.797170 V\n0.000000 0.703041 0.464397 V\n0.500000 0.120934 0.077643 V\n0.000000 0.866322 0.917104 V\n0.500000 0.313471 0.536079 V\n0.000000 0.736457 0.201790 V\n0.000000 0.400910 0.542340 O\n0.000000 0.501714 0.280593 O\n0.500000 0.134791 0.670472 O\n0.500000 0.188097 0.432939 O\n0.500000 0.936323 0.932820 O\n0.500000 0.247733 0.181420 O\n0.000000 0.743318 0.817221 O\n0.500000 0.494304 0.723315 O\n0.000000 0.844338 0.555416 O\n0.000000 0.879457 0.322757 O\n0.000000 0.658996 0.050364 O\n0.500000 0.614497 0.459169 O\n0.500000 0.323040 0.954887 O\n0.000000 0.175742 0.826179 O\n0.000000 0.043004 0.075275 O\n0.500000 0.807777 0.173559 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Li-O-V",
"density": 3.435369761076092,
"density_atomic": 0.08627285214831862,
"volume": 278.1871631963629,
"volume_molar": 6.980342726639954,
"formula_full": "Li2 V6 O16",
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"formula_anonymous": "AB3C8",
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"spacegroup": 6
},
{
"id": "jvasp-119554",
"created_at": "2022-09-04T14:38:51.602334Z",
"updated_at": "2022-09-04T14:38:51.602356Z",
"structure_string": "Ti2 Co6 O16\n1.0\n5.612082 -0.000000 0.000000\n-2.806041 4.860205 0.000000\n-0.000000 -0.000000 8.873403\nTi Co O\n2 6 16\ndirect\n0.333334 0.666667 0.494677 Ti\n0.666667 0.333334 0.994677 Ti\n0.167488 0.832514 0.213541 Co\n0.167487 0.334975 0.213541 Co\n0.665026 0.832514 0.213541 Co\n0.334974 0.167487 0.713540 Co\n0.832513 0.665026 0.713540 Co\n0.832513 0.167487 0.713540 Co\n0.836838 0.673676 0.101339 O\n0.666667 0.333334 0.605522 O\n0.517283 0.034567 0.832085 O\n0.517284 0.482717 0.832085 O\n0.673676 0.836839 0.601339 O\n0.326325 0.163162 0.101339 O\n0.482717 0.517284 0.332085 O\n0.000000 0.000000 0.316737 O\n0.163162 0.326325 0.601339 O\n0.000000 0.000000 0.816736 O\n0.965433 0.482717 0.832085 O\n0.333334 0.666667 0.105522 O\n0.034567 0.517284 0.332085 O\n0.163162 0.836839 0.601339 O\n0.482717 0.965434 0.332085 O\n0.836838 0.163162 0.101339 O\n",
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"formula_full": "Ti2 Co6 O16",
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"spacegroup": 186
},
{
"id": "jvasp-116617",
"created_at": "2022-09-04T14:38:51.065432Z",
"updated_at": "2022-09-04T14:38:51.065460Z",
"structure_string": "La6 Cu4 S14\n1.0\n10.236281 0.000000 0.000000\n-5.118141 8.864879 0.000000\n0.000000 -0.000000 5.741349\nLa Cu S\n6 4 14\ndirect\n0.848092 0.219196 0.971734 La\n0.371104 0.151908 0.971734 La\n0.151908 0.780804 0.471734 La\n0.780804 0.628896 0.971734 La\n0.628896 0.848092 0.471734 La\n0.219196 0.371104 0.471734 La\n0.666667 0.333333 0.364066 Cu\n0.333333 0.666667 0.864066 Cu\n0.000000 0.000000 0.987631 Cu\n0.000000 0.000000 0.487631 Cu\n0.435993 0.915066 0.756209 S\n0.520927 0.435993 0.256209 S\n0.084934 0.520927 0.756209 S\n0.479074 0.564007 0.756209 S\n0.333333 0.666667 0.251334 S\n0.666667 0.333333 0.751334 S\n0.148915 0.251955 0.981713 S\n0.851085 0.748045 0.481713 S\n0.103040 0.851085 0.981713 S\n0.251955 0.103040 0.481713 S\n0.915066 0.479074 0.256209 S\n0.748045 0.896960 0.981713 S\n0.896960 0.148915 0.481713 S\n0.564007 0.084934 0.256209 S\n",
"nsites": 24,
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"density_atomic": 0.04606618878379487,
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},
{
"id": "jvasp-122019",
"created_at": "2022-09-04T14:38:53.796963Z",
"updated_at": "2022-09-04T14:38:53.796987Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.949621 0.000159 0.672496\n4.145593 2.704220 0.672496\n0.077156 0.022942 15.058077\nLi Mn Co O\n7 2 3 12\ndirect\n0.261700 0.261700 0.080899 Li\n0.745235 0.745235 0.256529 Li\n0.221366 0.221365 0.436856 Li\n0.747396 0.747395 0.579910 Li\n0.248134 0.248133 0.743903 Li\n0.757308 0.757307 0.908774 Li\n0.488831 0.488830 0.509618 Li\n0.009187 0.009185 0.995869 Mn\n0.513324 0.513325 0.164157 Mn\n-0.003089 -0.003091 0.666359 Co\n0.500962 0.500961 0.832381 Co\n0.982035 0.982035 0.351191 Co\n0.114603 0.114601 0.876212 O\n0.393367 0.393365 0.955059 O\n0.900672 0.900673 0.114325 O\n0.405620 0.405620 0.275076 O\n0.861350 0.861350 0.454444 O\n0.383353 0.383352 0.634505 O\n0.892259 0.892258 0.791825 O\n0.129599 0.129598 0.192952 O\n0.610322 0.610323 0.370286 O\n0.109421 0.109420 0.557767 O\n0.604327 0.604326 0.715502 O\n0.622728 0.622728 0.035608 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.11917313035271666,
"volume": 201.38767798552584,
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"spacegroup": 8
},
{
"id": "jvasp-121316",
"created_at": "2022-09-04T14:38:50.141975Z",
"updated_at": "2022-09-04T14:38:50.142002Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.888965 -0.106016 0.427162\n0.798979 4.733614 1.428726\n0.075873 0.134440 8.579456\nLi Mn Co O\n7 4 1 12\ndirect\n0.247131 0.413390 0.080559 Li\n0.752647 0.581809 0.904819 Li\n0.244034 0.750164 0.744144 Li\n0.242949 0.088324 0.425469 Li\n0.751794 0.250034 0.253170 Li\n0.760404 0.920184 0.589094 Li\n0.000356 0.333365 0.667314 Li\n-0.000054 0.005353 0.992089 Mn\n0.500274 0.495298 0.506845 Mn\n0.000012 0.665064 0.336905 Mn\n0.499990 0.830848 0.168749 Mn\n0.499958 0.166636 0.831629 Co\n0.128752 0.022316 0.202135 O\n0.630165 0.183449 0.038322 O\n0.132760 0.343949 0.881660 O\n0.137963 0.703291 0.527140 O\n0.626207 0.856035 0.371226 O\n0.607416 0.523479 0.704568 O\n0.369732 0.811700 0.964793 O\n0.868018 0.963490 0.805321 O\n0.392629 0.145573 0.627355 O\n0.373942 0.476561 0.296327 O\n0.870721 0.646402 0.128809 O\n0.862186 0.323266 0.451571 O\n",
"nsites": 24,
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],
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"volume": 198.2184615204676,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
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"spacegroup": 1
},
{
"id": "jvasp-119622",
"created_at": "2022-09-04T14:38:51.622308Z",
"updated_at": "2022-09-04T14:38:51.622326Z",
"structure_string": "Mg7 V1 H16\n1.0\n5.663869 -0.000000 3.270036\n1.887956 5.339947 3.270036\n-0.000000 -0.000000 6.540072\nMg V H\n7 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.372087 0.883739 0.372087 H\n0.372087 0.372087 0.883739 H\n0.627914 0.627914 0.627913 H\n0.116262 0.627914 0.627913 H\n0.627913 0.116261 0.627913 H\n0.627914 0.627914 0.116261 H\n0.116955 0.116955 0.116955 H\n0.883045 0.883045 0.883045 H\n0.116955 0.649135 0.116955 H\n0.116955 0.116955 0.649134 H\n0.883739 0.372087 0.372087 H\n0.350866 0.883045 0.883045 H\n0.883045 0.350866 0.883045 H\n0.883045 0.883045 0.350866 H\n0.649135 0.116955 0.116955 H\n0.372087 0.372087 0.372087 H\n",
"nsites": 24,
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"elements": [
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],
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"density": 1.9913040979150605,
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"volume": 197.80290982086703,
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"formula_full": "Mg7 V1 H16",
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"spacegroup": 225
},
{
"id": "jvasp-117414",
"created_at": "2022-09-04T14:38:49.834036Z",
"updated_at": "2022-09-04T14:38:49.834066Z",
"structure_string": "Li2 Mn4 F18\n1.0\n4.723885 0.179720 -0.519484\n-1.261188 7.665857 -2.706513\n1.130878 0.213463 7.415320\nLi Mn F\n2 4 18\ndirect\n0.102659 0.178183 0.393792 Li\n-0.102659 0.821817 0.606209 Li\n0.586675 0.221409 0.771250 Mn\n0.331304 0.658265 0.813700 Mn\n0.668695 0.341734 0.186301 Mn\n0.413324 0.778591 0.228751 Mn\n0.796754 0.233346 0.575430 F\n0.524862 0.552846 0.185765 F\n0.712757 0.870192 0.367070 F\n-0.131779 0.335718 -0.045209 F\n0.059022 0.537013 0.673549 F\n0.609455 0.776552 0.000562 F\n0.817618 0.148978 0.178429 F\n0.182380 0.851022 0.821572 F\n0.131778 0.664283 0.045209 F\n0.940977 0.462987 0.326452 F\n0.713737 0.021811 0.759674 F\n0.287241 0.129808 0.632930 F\n0.475137 0.447154 0.814236 F\n0.203245 0.766654 0.424570 F\n0.286262 -0.021811 0.240327 F\n0.573704 0.667086 0.630444 F\n0.390543 0.223449 -0.000561 F\n0.426295 0.332914 0.369557 F\n",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4502054544378478,
"density_atomic": 0.08663277257987373,
"volume": 277.0314199268235,
"volume_molar": 6.951342523925001,
"formula_full": "Li2 Mn4 F18",
"formula_reduced": "LiMn2F9",
"formula_anonymous": "AB2C9",
"energy_above_hull": 0.5875530854382183,
"spacegroup": 2
},
{
"id": "jvasp-119163",
"created_at": "2022-09-04T14:38:51.770319Z",
"updated_at": "2022-09-04T14:38:51.770346Z",
"structure_string": "Na2 Ca2 Ga2 Si4 O14\n1.0\n7.745355 -0.000000 0.000000\n0.000000 5.069019 0.130716\n0.000000 -0.014432 7.775180\nNa Ca Ga Si O\n2 2 2 4 14\ndirect\n0.661972 0.494153 0.930045 Na\n0.161972 0.505847 0.069956 Na\n0.343322 0.491175 0.595134 Ca\n0.843322 0.508826 0.404866 Ca\n0.499653 0.000942 0.253704 Ga\n-0.000347 0.999058 0.746297 Ga\n0.859646 0.047949 0.112351 Si\n0.359646 0.952051 0.887650 Si\n0.141740 0.057914 0.393677 Si\n0.641739 0.942087 0.606324 Si\n0.828099 0.796731 0.647759 O\n0.328099 0.203269 0.352241 O\n0.184750 0.795870 0.819323 O\n0.684750 0.204131 0.180677 O\n0.902198 0.182362 0.922728 O\n0.402198 0.817639 0.077273 O\n0.352195 0.266230 0.870360 O\n0.573839 0.779145 0.434446 O\n0.642037 0.255867 0.583761 O\n0.142038 0.744133 0.416239 O\n0.510544 0.823178 0.758972 O\n0.852195 0.733771 0.129641 O\n0.073839 0.220855 0.565554 O\n0.010545 0.176823 0.241028 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-Na-O-Si",
"density": 3.274069375012503,
"density_atomic": 0.07861669013999925,
"volume": 305.2786877348972,
"volume_molar": 7.660130119031818,
"formula_full": "Na2 Ca2 Ga2 Si4 O14",
"formula_reduced": "NaCaGaSi2O7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 1.9599061204166663,
"spacegroup": 4
}
]
}