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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4532",
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"results": [
{
"id": "jvasp-62733",
"created_at": "2022-09-04T14:35:45.454643Z",
"updated_at": "2022-09-04T14:35:45.454653Z",
"structure_string": "B4 Pb12 O16 F4\n1.0\n6.501188 0.000000 0.000000\n-0.000000 7.683158 0.000000\n0.000000 0.000000 12.110200\nB Pb O F\n4 12 16 4\ndirect\n0.250000 0.978322 0.500000 B\n0.750000 0.021678 0.000000 B\n0.750000 0.021678 0.500000 B\n0.250000 0.978322 0.000000 B\n0.450762 0.891647 0.750000 Pb\n0.549238 0.108353 0.250000 Pb\n0.950763 0.108353 0.750000 Pb\n0.049238 0.891647 0.250000 Pb\n0.470564 0.333071 0.895031 Pb\n0.529436 0.666929 0.395031 Pb\n0.970565 0.666929 0.604969 Pb\n0.470564 0.333071 0.604969 Pb\n0.529436 0.666929 0.104969 Pb\n0.970565 0.666929 0.895031 Pb\n0.029436 0.333071 0.395031 Pb\n0.029436 0.333071 0.104969 Pb\n0.203405 0.067813 0.096361 O\n0.750000 0.202666 0.000000 O\n0.250000 0.797334 0.500000 O\n0.250000 0.797334 0.000000 O\n0.750000 0.202666 0.500000 O\n0.703405 0.932187 0.403639 O\n0.296595 0.067813 0.903639 O\n0.796595 0.932187 0.596361 O\n0.090068 0.806360 0.750000 O\n0.703405 0.932187 0.096361 O\n0.796595 0.932187 0.903639 O\n0.203405 0.067813 0.403639 O\n0.590068 0.193640 0.750000 O\n0.409932 0.806360 0.250000 O\n0.909932 0.193640 0.250000 O\n0.296595 0.067813 0.596361 O\n0.804906 0.578113 0.250000 F\n0.304906 0.421887 0.250000 F\n0.695094 0.578113 0.750000 F\n0.195094 0.421887 0.750000 F\n",
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{
"id": "jvasp-30934",
"created_at": "2022-09-04T14:38:28.790075Z",
"updated_at": "2022-09-04T14:38:28.790099Z",
"structure_string": "Ba8 Bi6\n1.0\n8.700253 0.000000 -3.076004\n-4.350127 7.534640 -3.076004\n-0.000000 -0.000000 9.228012\nBa Bi\n8 6\ndirect\n0.645417 0.645417 0.645418 Ba\n0.354582 0.500000 0.000000 Ba\n0.500000 -0.000000 0.354583 Ba\n-0.000000 0.354583 0.500000 Ba\n0.500000 -0.000000 0.854583 Ba\n-0.000000 0.854583 0.500000 Ba\n0.145417 0.145417 0.145417 Ba\n0.854582 0.500000 0.000000 Ba\n0.749999 0.875000 0.125000 Bi\n0.625000 0.375000 0.250000 Bi\n0.875000 0.125000 0.750000 Bi\n0.125000 0.750000 0.875000 Bi\n0.375000 0.250000 0.625000 Bi\n0.250000 0.625000 0.375000 Bi\n",
"nsites": 14,
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"elements": [
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"density": 6.457670697337103,
"density_atomic": 0.023143311259358493,
"volume": 604.926401546745,
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"formula_full": "Ba8 Bi6",
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"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-58843",
"created_at": "2022-09-04T14:38:36.674302Z",
"updated_at": "2022-09-04T14:38:36.674328Z",
"structure_string": "Tl4 Cd4 Br12\n1.0\n4.168031 -0.000000 0.000000\n0.000000 9.393703 0.000000\n0.000000 0.000000 15.454657\nTl Cd Br\n4 4 12\ndirect\n0.250000 0.933253 0.324207 Tl\n0.750000 0.066746 0.675793 Tl\n0.250000 0.433254 0.175793 Tl\n0.750000 0.566746 0.824208 Tl\n0.250000 0.667323 0.557386 Cd\n0.750000 0.332677 0.442614 Cd\n0.250000 0.167323 0.942614 Cd\n0.750000 0.832677 0.057386 Cd\n0.250000 0.291278 0.784990 Br\n0.750000 0.708722 0.215011 Br\n0.750000 0.836741 0.493370 Br\n0.250000 0.163259 0.506630 Br\n0.750000 0.336741 0.006630 Br\n0.750000 0.474174 0.605476 Br\n0.750000 0.974174 0.894524 Br\n0.250000 0.025825 0.105476 Br\n0.750000 0.208722 0.284990 Br\n0.250000 0.525825 0.394524 Br\n0.250000 0.663258 0.993370 Br\n0.250000 0.791277 0.715011 Br\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.1087455796827514,
"density_atomic": 0.033052389308611936,
"volume": 605.0999766842549,
"volume_molar": 18.219986167326507,
"formula_full": "Tl4 Cd4 Br12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-23637",
"created_at": "2022-09-04T14:37:42.246156Z",
"updated_at": "2022-09-04T14:37:42.246173Z",
"structure_string": "Hf10 Ga20 Co10\n1.0\n7.322960 -0.000000 3.439651\n3.661480 8.648236 1.719825\n-0.015270 0.000000 9.547564\nHf Ga Co\n10 20 10\ndirect\n0.404114 0.719775 0.719775 Hf\n0.517860 0.000000 -0.000000 Hf\n0.054112 0.000000 -0.000000 Hf\n0.836395 0.000000 0.599220 Hf\n0.435616 0.400780 0.000000 Hf\n0.123889 0.280225 0.719775 Hf\n0.435616 0.000000 0.400780 Hf\n0.843665 0.280225 0.280225 Hf\n0.123889 0.719775 0.280225 Hf\n0.836394 0.599220 0.000000 Hf\n0.737749 0.508113 0.789369 Ga\n0.959877 0.838683 0.838683 Ga\n0.035231 0.210630 0.491887 Ga\n0.737749 0.789370 0.508113 Ga\n0.527119 0.508113 0.210630 Ga\n0.245862 0.491888 0.789369 Ga\n0.035231 0.491888 0.210631 Ga\n0.245862 0.789370 0.491888 Ga\n0.527119 0.210630 0.508112 Ga\n0.798560 0.161317 0.838683 Ga\n0.160571 0.260898 0.000000 Ga\n0.160572 0.000000 0.260897 Ga\n0.265003 0.384124 0.384123 Ga\n0.649126 0.615877 0.384124 Ga\n0.421468 0.000000 0.739102 Ga\n0.649126 0.384124 0.615876 Ga\n0.033249 0.615877 0.615877 Ga\n0.637243 0.161317 0.161317 Ga\n0.798560 0.838683 0.161317 Ga\n0.421468 0.739103 0.000000 Ga\n0.899346 0.500000 0.500000 Co\n0.399346 0.500000 0.500000 Co\n0.144557 0.000000 0.674810 Co\n0.819367 0.325190 0.000000 Co\n0.488936 0.215696 0.784304 Co\n0.273240 0.215696 0.215696 Co\n0.488936 0.784305 0.215696 Co\n0.704632 0.784305 0.784304 Co\n0.144557 0.674810 0.000000 Co\n0.819367 0.000000 0.325190 Co\n",
"nsites": 40,
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"elements": [
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],
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"density": 10.342054720465487,
"density_atomic": 0.06610390036870877,
"volume": 605.1080159701828,
"volume_molar": 9.110114117941922,
"formula_full": "Hf10 Ga20 Co10",
"formula_reduced": "HfGa2Co",
"formula_anonymous": "ABC2",
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"spacegroup": 107
},
{
"id": "jvasp-5656",
"created_at": "2022-09-04T14:38:05.058526Z",
"updated_at": "2022-09-04T14:38:05.058543Z",
"structure_string": "Al2 Se2 Br14\n1.0\n0.000000 7.137400 -0.291843\n6.668313 0.000000 0.000000\n0.000000 -3.368523 -12.581101\nAl Se Br\n2 2 14\ndirect\n0.678844 0.000029 0.341354 Al\n0.678844 -0.000029 0.841354 Al\n0.007258 0.597871 0.491164 Se\n0.007258 0.402129 0.991164 Se\n0.451670 0.832305 0.215817 Br\n0.451670 0.167695 0.715817 Br\n0.638736 0.344185 0.327845 Br\n0.638736 0.655815 0.827845 Br\n0.663516 0.874517 0.506249 Br\n0.663516 0.125482 0.006249 Br\n-0.014501 0.072791 0.814777 Br\n0.950548 0.624427 0.123257 Br\n0.206427 0.836244 0.601056 Br\n0.206427 0.163756 0.101056 Br\n0.252801 0.425774 0.428582 Br\n0.950549 0.375573 0.623257 Br\n0.252801 0.574226 0.928582 Br\n-0.014501 0.927208 0.314777 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Br-Se",
"density": 3.649835597811827,
"density_atomic": 0.029735077600664992,
"volume": 605.3456541037394,
"volume_molar": 20.252648541483282,
"formula_full": "Al2 Se2 Br14",
"formula_reduced": "AlSeBr7",
"formula_anonymous": "ABC7",
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"spacegroup": 7
},
{
"id": "jvasp-49358",
"created_at": "2022-09-04T14:37:02.896863Z",
"updated_at": "2022-09-04T14:37:02.896873Z",
"structure_string": "Sr4 Sc8 S16\n1.0\n3.788776 0.000000 0.000000\n0.000000 11.667718 0.000000\n0.000000 0.000000 13.693688\nSr Sc S\n4 8 16\ndirect\n0.250000 0.739028 0.166567 Sr\n0.750001 0.260972 0.833433 Sr\n0.250000 0.239028 0.333433 Sr\n0.750001 0.760972 0.666567 Sr\n0.750001 0.419037 0.098471 Sc\n0.250000 0.580963 0.901529 Sc\n0.250000 0.080963 0.598471 Sc\n0.750001 0.919037 0.401529 Sc\n0.250000 0.560154 0.390657 Sc\n0.750001 0.939846 0.890657 Sc\n0.250000 0.060154 0.109343 Sc\n0.750001 0.439846 0.609343 Sc\n0.250000 0.376829 0.973069 S\n0.250000 0.796125 0.839969 S\n0.750001 0.203875 0.160031 S\n0.750001 0.123171 0.473069 S\n0.250000 0.876830 0.526931 S\n0.750001 0.623171 0.026931 S\n0.750001 0.527522 0.784182 S\n0.750001 0.913091 0.075068 S\n0.750001 0.027521 0.715818 S\n0.250000 0.972479 0.284182 S\n0.750001 0.413090 0.424932 S\n0.250000 0.586910 0.575068 S\n0.750001 0.703875 0.339969 S\n0.250000 0.086910 0.924933 S\n0.250000 0.472479 0.215818 S\n0.250000 0.296125 0.660031 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.3552870137354134,
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"volume": 605.3482374773835,
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"formula_full": "Sr4 Sc8 S16",
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{
"id": "jvasp-45247",
"created_at": "2022-09-04T14:38:04.790986Z",
"updated_at": "2022-09-04T14:38:04.791011Z",
"structure_string": "Na6 Sr6 Ga2 As8\n1.0\n4.811219 -8.333276 -0.000000\n4.811219 8.333276 0.000000\n-0.000000 -0.000000 7.550054\nNa Sr Ga As\n6 6 2 8\ndirect\n0.135367 0.864633 0.168909 Na\n0.270735 0.135367 0.668909 Na\n0.864633 0.729265 0.668909 Na\n0.729265 0.864633 0.168909 Na\n0.864633 0.135367 0.668909 Na\n0.135367 0.270735 0.168909 Na\n0.478293 0.521707 0.499413 Sr\n0.043413 0.521707 0.499413 Sr\n0.521707 0.478293 0.999413 Sr\n0.521707 0.043413 0.999413 Sr\n0.956587 0.478293 0.999413 Sr\n0.478293 0.956587 0.499413 Sr\n0.666667 0.333333 0.372977 Ga\n0.333333 0.666667 0.872977 Ga\n0.187925 0.812075 0.777859 As\n0.812075 0.187925 0.277859 As\n0.187925 0.375850 0.777859 As\n0.812075 0.624150 0.277859 As\n0.666667 0.333333 0.719577 As\n0.624150 0.812075 0.777859 As\n0.333333 0.666667 0.219578 As\n0.375850 0.187925 0.277859 As\n",
"nsites": 22,
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"volume": 605.4118890013133,
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"formula_full": "Na6 Sr6 Ga2 As8",
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},
{
"id": "jvasp-111540",
"created_at": "2022-09-04T14:38:41.026266Z",
"updated_at": "2022-09-04T14:38:41.026299Z",
"structure_string": "Lu8 Mg4 S16\n1.0\n3.760937 0.000000 0.000000\n0.000000 12.385035 0.000000\n0.000000 0.000000 13.005739\nLu Mg S\n8 4 16\ndirect\n0.250000 0.115202 0.076811 Lu\n0.750001 0.884798 0.923189 Lu\n0.750001 0.384798 0.576811 Lu\n0.250000 0.615201 0.423189 Lu\n0.250000 0.141509 0.704587 Lu\n0.750001 0.858491 0.295413 Lu\n0.750001 0.358491 0.204587 Lu\n0.250000 0.641509 0.795413 Lu\n0.750001 0.615883 0.056282 Mg\n0.250000 0.384116 0.943718 Mg\n0.250000 0.884116 0.556282 Mg\n0.750001 0.115884 0.443718 Mg\n0.250000 0.742687 0.983328 S\n0.750001 0.257313 0.016672 S\n0.250000 0.722418 0.247107 S\n0.750001 0.277581 0.752893 S\n0.750001 0.777581 0.747107 S\n0.250000 0.222418 0.252893 S\n0.250000 0.529063 0.617824 S\n0.250000 0.985857 0.383404 S\n0.750001 0.970937 0.117824 S\n0.250000 0.029063 0.882176 S\n0.750001 0.514143 0.883404 S\n0.250000 0.485857 0.116596 S\n0.250000 0.242687 0.516672 S\n0.750001 0.014143 0.616596 S\n0.750001 0.470937 0.382176 S\n0.750001 0.757312 0.483328 S\n",
"nsites": 28,
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"volume": 605.7986917228072,
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"formula_full": "Lu8 Mg4 S16",
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"spacegroup": 62
},
{
"id": "jvasp-76280",
"created_at": "2022-09-04T14:35:58.714083Z",
"updated_at": "2022-09-04T14:35:58.714120Z",
"structure_string": "Li24 Mg6 Si8\n1.0\n8.704611 0.000000 -3.077544\n-4.352305 7.538413 -3.077544\n-0.000000 -0.000000 9.232634\nLi Mg Si\n24 6 8\ndirect\n0.112769 0.082827 0.269708 Li\n0.887230 0.470058 0.156939 Li\n0.029942 0.917172 0.686879 Li\n0.343061 0.813120 0.730292 Li\n0.612769 0.769708 0.582827 Li\n0.769707 0.582827 0.612770 Li\n0.387230 0.656938 0.970058 Li\n0.186879 0.417173 0.529942 Li\n0.313120 0.843061 0.230292 Li\n0.082827 0.269708 0.112769 Li\n0.269708 0.112769 0.082827 Li\n0.970057 0.387230 0.656939 Li\n0.582827 0.612769 0.769708 Li\n0.230292 0.313120 0.843061 Li\n0.656938 0.970057 0.387231 Li\n0.529942 0.186880 0.417173 Li\n0.843061 0.230292 0.313121 Li\n0.686880 0.029942 0.917173 Li\n0.813120 0.730292 0.343062 Li\n0.730292 0.343061 0.813120 Li\n0.470058 0.156938 0.887230 Li\n0.156938 0.887230 0.470058 Li\n0.917172 0.686879 0.029943 Li\n0.417172 0.529942 0.186880 Li\n0.749999 0.875000 0.125000 Mg\n0.625000 0.375000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.375000 0.250000 0.625000 Mg\n0.250000 0.625000 0.375000 Mg\n0.124999 0.750000 0.875000 Mg\n0.093026 0.500000 0.000000 Si\n0.406974 0.406974 0.406974 Si\n0.593026 0.500000 0.000000 Si\n-0.000000 0.593026 0.500000 Si\n0.500000 0.000000 0.593026 Si\n-0.000000 0.093026 0.500000 Si\n0.500000 -0.000000 0.093026 Si\n0.906973 0.906974 0.906974 Si\n",
"nsites": 38,
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"elements": [
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],
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"density_atomic": 0.06272326863817376,
"volume": 605.8357739486964,
"volume_molar": 9.601127126743659,
"formula_full": "Li24 Mg6 Si8",
"formula_reduced": "Li12Mg3Si4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 1.240815005263158,
"spacegroup": 220
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{
"id": "jvasp-111745",
"created_at": "2022-09-04T14:38:52.713995Z",
"updated_at": "2022-09-04T14:38:52.714024Z",
"structure_string": "Ho16 Mg4 Ni4\n1.0\n8.226737 0.000000 4.749708\n2.742246 7.756242 4.749708\n0.000000 0.000000 9.499417\nHo Mg Ni\n16 4 4\ndirect\n0.345958 0.345957 0.345958 Ho\n0.934176 0.934175 0.565825 Ho\n0.565825 0.565826 0.934174 Ho\n0.934176 0.565826 0.934174 Ho\n0.565827 0.934175 0.565825 Ho\n0.934176 0.565826 0.565825 Ho\n0.812779 0.812778 0.187222 Ho\n0.187222 0.187222 0.812778 Ho\n0.565826 0.934175 0.934174 Ho\n0.187223 0.812778 0.187222 Ho\n0.187223 0.812778 0.812778 Ho\n0.812778 0.187222 0.187222 Ho\n0.962128 0.345957 0.345958 Ho\n0.345958 0.962127 0.345958 Ho\n0.345958 0.345957 0.962128 Ho\n0.812778 0.187222 0.812778 Ho\n0.579726 0.579726 0.579726 Mg\n0.579726 0.579726 0.260823 Mg\n0.579726 0.260823 0.579726 Mg\n0.260823 0.579726 0.579726 Mg\n0.141967 0.574098 0.141967 Ni\n0.141967 0.141967 0.141967 Ni\n0.141967 0.141967 0.574098 Ni\n0.574099 0.141967 0.141967 Ni\n",
"nsites": 24,
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],
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"density": 8.138757404185887,
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"volume": 606.1441485101093,
"volume_molar": 15.209522429909258,
"formula_full": "Ho16 Mg4 Ni4",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-87187",
"created_at": "2022-09-04T14:36:15.456151Z",
"updated_at": "2022-09-04T14:36:15.456174Z",
"structure_string": "Rb4 Fe4 P8 O28\n1.0\n7.511184 0.007102 0.000000\n-2.234084 8.025736 0.000000\n0.000000 0.000000 10.055144\nRb Fe P O\n4 4 8 28\ndirect\n0.816331 0.455193 0.811058 Rb\n0.816332 0.955193 0.688942 Rb\n0.183668 0.044807 0.311058 Rb\n0.183669 0.544807 0.188942 Rb\n0.764713 0.738361 0.098530 Fe\n0.235287 0.761639 0.598530 Fe\n0.235287 0.261639 0.901470 Fe\n0.764713 0.238361 0.401470 Fe\n0.862259 0.665794 0.407469 P\n0.137741 0.834206 0.907468 P\n0.862259 0.165794 0.092531 P\n0.137741 0.334206 0.592531 P\n0.438821 0.187289 0.635721 P\n0.438821 0.687290 0.864279 P\n0.561179 0.812711 0.364279 P\n0.561179 0.312711 0.135721 P\n0.364780 0.274123 0.080591 O\n0.635219 0.225877 0.580590 O\n0.635220 0.725878 0.919409 O\n0.364781 0.774123 0.419409 O\n0.912182 0.236266 0.232638 O\n0.087818 0.263734 0.732638 O\n0.554380 0.263508 0.283235 O\n0.659021 0.687380 0.443103 O\n0.445620 0.236492 0.783235 O\n0.445620 0.736492 0.716765 O\n0.554380 0.763508 0.216764 O\n-0.004744 0.273066 0.991830 O\n0.004744 0.226935 0.491830 O\n0.004745 0.726935 0.008171 O\n-0.004743 0.773066 0.508170 O\n0.679791 0.487519 0.104714 O\n0.912182 0.736267 0.267362 O\n0.320209 0.012481 0.604714 O\n0.679791 0.987520 0.395286 O\n0.848777 0.982029 0.082949 O\n0.151224 0.517971 0.582948 O\n0.151224 0.017971 0.917051 O\n0.848776 0.482029 0.417051 O\n0.659021 0.187380 0.056897 O\n0.340979 0.312620 0.556897 O\n0.340979 0.812620 0.943103 O\n0.320209 0.512481 0.895286 O\n0.087818 0.763734 0.767362 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-O-P-Rb",
"density": 3.4536375981217207,
"density_atomic": 0.07256994929245288,
"volume": 606.3115715112662,
"volume_molar": 8.298394609221932,
"formula_full": "Rb4 Fe4 P8 O28",
"formula_reduced": "RbFeP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.59052009090909,
"spacegroup": 14
},
{
"id": "jvasp-54874",
"created_at": "2022-09-04T14:38:35.614320Z",
"updated_at": "2022-09-04T14:38:35.614353Z",
"structure_string": "Er16 In4 Rh4\n1.0\n8.227771 -0.000000 4.750306\n2.742591 7.757216 4.750306\n0.000000 0.000000 9.500612\nEr In Rh\n16 4 4\ndirect\n0.189469 0.810531 0.189470 Er\n0.810530 0.189470 0.189470 Er\n0.437708 0.062292 0.437708 Er\n0.189469 0.810531 0.810531 Er\n0.650046 0.650046 0.049863 Er\n0.650046 0.650046 0.650046 Er\n0.650046 0.049862 0.650046 Er\n0.810530 0.189470 0.810531 Er\n0.437708 0.437708 0.062292 Er\n0.062292 0.437708 0.062292 Er\n0.810530 0.810531 0.189470 Er\n0.049862 0.650046 0.650046 Er\n0.437708 0.062292 0.062292 Er\n0.062292 0.437708 0.437708 Er\n0.062292 0.062292 0.437708 Er\n0.189469 0.189470 0.810530 Er\n0.751107 0.416298 0.416298 In\n0.416297 0.751108 0.416298 In\n0.416297 0.416298 0.751107 In\n0.416297 0.416298 0.416298 In\n0.857588 0.857589 0.427236 Rh\n0.427235 0.857589 0.857589 Rh\n0.857588 0.427236 0.857589 Rh\n0.857588 0.857589 0.857589 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Rh"
],
"chemical_system": "Er-In-Rh",
"density": 9.713489528219089,
"density_atomic": 0.03957961627471913,
"volume": 606.3727306858615,
"volume_molar": 15.215258071732622,
"formula_full": "Er16 In4 Rh4",
"formula_reduced": "Er4InRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.3552221616666662,
"spacegroup": 216
}
]
}