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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4588",
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"results": [
{
"id": "jvasp-57085",
"created_at": "2022-09-04T14:37:50.330133Z",
"updated_at": "2022-09-04T14:37:50.330157Z",
"structure_string": "K6 Sm2 As4 S16\n1.0\n8.563874 -0.028495 -1.909946\n-4.935904 8.382286 -3.109388\n0.024184 -0.059988 10.690142\nK Sm As S\n6 2 4 16\ndirect\n0.254219 0.004219 0.008435 K\n0.486312 0.736311 0.472620 K\n0.500000 0.500000 -0.000000 K\n0.513688 0.263689 0.527379 K\n0.745781 0.995781 0.991564 K\n0.000000 0.500000 0.000000 K\n0.993154 0.243154 0.486308 Sm\n0.006846 0.756846 0.513691 Sm\n0.006210 0.901464 0.241903 As\n0.264305 0.659562 0.758095 As\n0.735695 0.340437 0.241904 As\n0.993790 0.098535 0.758096 As\n0.120100 0.247846 0.986194 S\n0.633906 0.261652 0.013806 S\n0.789354 0.142627 0.648958 S\n0.191697 0.127183 0.655805 S\n0.035894 0.471377 0.344196 S\n0.640395 0.493667 0.351047 S\n0.808303 0.872817 0.344194 S\n0.138475 0.155456 0.284269 S\n0.210645 0.857373 0.351041 S\n0.354206 0.871191 0.715731 S\n0.879899 0.752154 0.013805 S\n0.359604 0.506333 0.648953 S\n0.645794 0.128809 0.284268 S\n0.366094 0.738348 0.986193 S\n0.964106 0.528622 0.655803 S\n0.861525 0.844544 0.715730 S\n",
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{
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"structure_string": "C32 S8 O16\n1.0\n5.912146 0.000000 0.000000\n0.000000 9.373466 0.000000\n0.000000 0.000000 13.792304\nC S O\n32 8 16\ndirect\n0.773944 0.408304 0.437888 C\n0.092848 0.724250 0.301209 C\n0.184998 0.844434 0.464499 C\n0.550213 0.968713 0.021132 C\n0.184998 0.344434 0.035501 C\n0.029342 0.656530 0.205581 C\n0.226056 0.908304 0.562112 C\n0.449788 0.468713 0.978868 C\n0.815002 0.844434 0.964499 C\n0.709985 0.281083 0.736366 C\n0.251645 0.219764 0.334216 C\n0.092848 0.224250 0.198791 C\n0.815002 0.344434 0.535501 C\n0.251645 0.719764 0.165784 C\n0.773944 0.908304 0.062112 C\n0.907152 0.724250 0.801209 C\n0.382899 0.399915 0.073381 C\n0.617101 0.899915 0.926619 C\n0.617101 0.399915 0.573381 C\n0.748356 0.719764 0.665784 C\n0.748356 0.219764 0.834216 C\n0.970658 0.156530 0.794418 C\n0.970658 0.656530 0.705581 C\n0.290015 0.281083 0.236366 C\n0.029342 0.156530 0.294419 C\n0.382899 0.899915 0.426619 C\n0.550213 0.468713 0.478868 C\n0.290015 0.781083 0.263634 C\n0.226056 0.408304 0.937888 C\n0.907152 0.224250 0.698791 C\n0.449788 0.968713 0.521132 C\n0.709985 0.781083 0.763634 C\n0.025760 0.740805 0.914504 S\n0.974240 0.240804 0.085495 S\n0.504145 0.890429 0.811060 S\n0.495856 0.390429 0.188939 S\n0.974240 0.740805 0.414504 S\n0.504145 0.390429 0.688939 S\n0.025760 0.240804 0.585495 S\n0.495856 0.890429 0.311061 S\n0.650208 0.721101 0.588250 O\n0.605864 0.538438 0.947694 O\n0.873866 0.588397 0.172158 O\n0.605864 0.038438 0.552305 O\n0.873489 0.413650 0.360872 O\n0.650208 0.221101 0.911750 O\n0.394137 0.038438 0.052305 O\n0.873866 0.088397 0.327842 O\n0.126135 0.088397 0.827842 O\n0.349793 0.721101 0.088250 O\n0.126135 0.588397 0.672158 O\n0.126512 0.413650 0.860872 O\n0.126512 0.913650 0.639128 O\n0.349793 0.221101 0.411750 O\n0.873489 0.913650 0.139128 O\n0.394137 0.538438 0.447694 O\n",
"nsites": 56,
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"elements": [
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"S",
"O"
],
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"volume": 764.332241811806,
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"formula_full": "C32 S8 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-62535",
"created_at": "2022-09-04T14:36:10.982438Z",
"updated_at": "2022-09-04T14:36:10.982460Z",
"structure_string": "Tb10 B2 Br15\n1.0\n8.959075 -0.008841 0.000092\n-3.459518 9.088318 0.005814\n-4.379009 -1.895159 9.392372\nTb B Br\n10 2 15\ndirect\n0.275094 0.924338 0.950473 Tb\n0.801544 0.411473 0.279987 Tb\n0.674888 0.743523 0.819693 Tb\n0.325111 0.256477 0.180306 Tb\n0.525020 0.701587 0.096606 Tb\n0.198454 0.588527 0.720012 Tb\n0.584016 0.038123 0.325717 Tb\n0.415983 0.961877 0.674282 Tb\n0.724905 0.075662 0.049526 Tb\n0.474979 0.298413 0.903394 Tb\n0.532573 0.181780 0.123800 B\n0.467425 0.818220 0.876200 B\n0.717897 0.243622 0.819958 Br\n0.356615 0.116464 0.418168 Br\n0.885973 0.295833 0.534421 Br\n0.114026 0.704167 0.465578 Br\n0.282102 0.756378 0.180041 Br\n0.062490 0.348107 0.232564 Br\n0.841855 0.942396 0.301516 Br\n0.594524 0.541865 0.350937 Br\n0.405475 0.458135 0.649062 Br\n0.777181 0.592730 0.059227 Br\n0.222818 0.407270 0.940772 Br\n0.643384 0.883536 0.581831 Br\n0.158144 0.057604 0.698483 Br\n0.937509 0.651893 0.767435 Br\n0.000000 0.000000 0.000000 Br\n",
"nsites": 27,
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"elements": [
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"B",
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],
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"volume": 764.5703117637913,
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"formula_full": "Tb10 B2 Br15",
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"spacegroup": 2
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{
"id": "jvasp-54931",
"created_at": "2022-09-04T14:38:13.473056Z",
"updated_at": "2022-09-04T14:38:13.473065Z",
"structure_string": "K8 Co4 Cl16\n1.0\n0.000000 6.655880 -0.037461\n9.554002 0.000000 0.000000\n0.000000 -3.572107 -12.007060\nK Co Cl\n8 4 16\ndirect\n0.780418 0.353649 0.008650 K\n0.219582 0.646351 0.991350 K\n0.401883 0.405054 0.665967 K\n0.598116 0.905054 0.834033 K\n0.219582 0.853649 0.491350 K\n0.401883 0.094946 0.165967 K\n0.598117 0.594946 0.334033 K\n0.780417 0.146351 0.508650 K\n0.879925 0.647351 0.680131 Co\n0.120075 0.352649 0.319868 Co\n0.879925 0.852648 0.180131 Co\n0.120074 0.147351 0.819869 Co\n0.204278 0.539242 0.432917 Cl\n0.222527 0.401965 0.165855 Cl\n0.225777 0.690811 0.722332 Cl\n0.700131 0.659937 0.100671 Cl\n0.299868 0.159937 0.399329 Cl\n0.777472 0.901965 0.334145 Cl\n0.225777 0.809189 0.222332 Cl\n0.204277 0.960758 0.932917 Cl\n0.700131 0.840063 0.600671 Cl\n0.774223 0.190811 0.777668 Cl\n0.774223 0.309189 0.277668 Cl\n0.222527 0.098035 0.665855 Cl\n0.777472 0.598035 0.834145 Cl\n0.795722 0.039242 0.067083 Cl\n0.299868 0.340063 0.899329 Cl\n0.795722 0.460758 0.567083 Cl\n",
"nsites": 28,
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"elements": [
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"Co",
"Cl"
],
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"density_atomic": 0.03661035672660249,
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"formula_full": "K8 Co4 Cl16",
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"spacegroup": 14
},
{
"id": "jvasp-29669",
"created_at": "2022-09-04T14:37:03.839779Z",
"updated_at": "2022-09-04T14:37:03.839799Z",
"structure_string": "Cd7 I14\n1.0\n4.286250 0.000000 -0.000000\n-2.143124 3.712001 -0.000000\n-0.000000 -0.000000 48.104887\nCd I\n7 14\ndirect\n0.666667 0.333333 0.035749 Cd\n0.333334 0.666667 0.607115 Cd\n0.333334 0.666667 0.892834 Cd\n0.333334 0.666667 0.749979 Cd\n0.333334 0.666667 0.178639 Cd\n0.333334 0.666667 0.464293 Cd\n0.333334 0.666667 0.321424 Cd\n0.000000 0.000000 0.713939 I\n0.000000 0.000000 0.571072 I\n0.666667 0.333333 0.786012 I\n0.666667 0.333333 0.500331 I\n0.000000 0.000000 0.999692 I\n0.666667 0.333333 0.643155 I\n0.333334 0.666667 0.071771 I\n0.666667 0.333333 0.928867 I\n0.000000 0.000000 0.856791 I\n0.666667 0.333333 0.357461 I\n0.666667 0.333333 0.214662 I\n0.000000 0.000000 0.142583 I\n0.000000 0.000000 0.428247 I\n0.000000 0.000000 0.285382 I\n",
"nsites": 21,
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"elements": [
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"density": 5.561786878206071,
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"volume": 765.3758970962919,
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{
"id": "jvasp-24267",
"created_at": "2022-09-04T14:38:19.472626Z",
"updated_at": "2022-09-04T14:38:19.472650Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
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"elements": [
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{
"id": "jvasp-97704",
"created_at": "2022-09-04T14:35:49.196797Z",
"updated_at": "2022-09-04T14:35:49.196822Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n5.738801 0.000000 0.000000\n-2.869401 6.638510 -0.000000\n0.000000 -0.000000 20.099536\nBa Mn O\n12 10 32\ndirect\n0.121408 0.242815 0.839358 Ba\n0.645685 0.291370 0.981266 Ba\n0.354315 0.708630 0.018734 Ba\n0.854315 0.708630 0.481266 Ba\n0.145685 0.291370 0.518734 Ba\n0.914174 0.828347 0.678509 Ba\n0.878592 0.757185 0.160642 Ba\n0.585826 0.171653 0.178509 Ba\n0.414174 0.828347 0.821491 Ba\n0.621408 0.242815 0.660642 Ba\n0.378592 0.757185 0.339358 Ba\n0.085826 0.171653 0.321491 Ba\n0.877200 0.754401 0.906291 Mn\n0.122800 0.245599 0.093709 Mn\n0.622800 0.245599 0.406291 Mn\n0.377200 0.754401 0.593709 Mn\n0.000000 0.000000 0.000000 Mn\n0.749881 0.499762 0.811126 Mn\n0.750119 0.500238 0.311126 Mn\n0.249881 0.499762 0.688874 Mn\n0.500000 0.000000 0.500000 Mn\n0.250119 0.500238 0.188874 Mn\n0.884975 0.769950 0.314149 O\n0.588092 0.176185 0.316016 O\n0.411908 0.823815 0.683984 O\n0.615025 0.230050 0.814149 O\n0.384975 0.769950 0.185851 O\n0.943005 0.450996 0.385331 O\n0.987689 0.475379 0.250000 O\n0.492009 0.549004 0.614669 O\n0.556995 0.549004 0.885331 O\n0.007991 0.450996 0.114669 O\n0.056995 0.549004 0.614669 O\n0.507991 0.450996 0.385331 O\n0.443005 0.450996 0.114669 O\n0.992009 0.549004 0.885331 O\n0.794324 0.037586 0.069274 O\n0.756738 0.962414 0.930726 O\n0.705676 0.962414 0.569274 O\n0.743262 0.037586 0.430726 O\n0.205676 0.962414 0.930726 O\n0.243262 0.037586 0.069274 O\n0.294324 0.037586 0.430726 O\n0.256738 0.962414 0.569274 O\n0.855096 0.710193 0.002516 O\n0.144904 0.289807 -0.002516 O\n0.644904 0.289807 0.502516 O\n0.355096 0.710193 0.497484 O\n0.911908 0.823815 0.816017 O\n0.088092 0.176185 0.183984 O\n0.012311 0.524621 0.750000 O\n0.487689 0.475379 0.250000 O\n0.512311 0.524621 0.750000 O\n0.115025 0.230050 0.685851 O\n",
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"elements": [
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"density": 5.875245508477547,
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"formula_full": "Ba12 Mn10 O32",
"formula_reduced": "Ba6Mn5O16",
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"spacegroup": 64
},
{
"id": "jvasp-29656",
"created_at": "2022-09-04T14:38:34.611758Z",
"updated_at": "2022-09-04T14:38:34.611779Z",
"structure_string": "Cd7 I14\n1.0\n4.286167 0.000000 0.000000\n-2.143084 3.711930 -0.000000\n0.000000 -0.000000 48.140151\nCd I\n7 14\ndirect\n-0.000000 0.000000 0.892818 Cd\n-0.000000 0.000000 0.321387 Cd\n0.666668 0.333333 0.464264 Cd\n-0.000000 0.000000 0.607160 Cd\n-0.000000 0.000000 0.178598 Cd\n0.666668 0.333333 0.035711 Cd\n-0.000000 0.000000 0.749997 Cd\n0.666668 0.333333 0.856813 I\n0.333334 0.666667 0.928861 I\n0.333334 0.666667 0.786024 I\n0.000000 -0.000000 -0.000295 I\n0.333334 0.666667 0.643187 I\n-0.000000 0.000000 0.428261 I\n0.666668 0.333333 0.571147 I\n0.333334 0.666667 0.214627 I\n0.333334 0.666667 0.500309 I\n0.333334 0.666667 0.071752 I\n0.666668 0.333333 0.142587 I\n0.666668 0.333333 0.285382 I\n0.333334 0.666667 0.357428 I\n0.666668 0.333333 0.713983 I\n",
"nsites": 21,
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"density": 5.557926644871181,
"density_atomic": 0.02741845509619343,
"volume": 765.9074855357361,
"volume_molar": 21.963822319208894,
"formula_full": "Cd7 I14",
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"energy_above_hull": 9.9999999999989e-05,
"spacegroup": 156
},
{
"id": "jvasp-29654",
"created_at": "2022-09-04T14:38:33.244376Z",
"updated_at": "2022-09-04T14:38:33.244392Z",
"structure_string": "Cd7 I14\n1.0\n4.285702 -0.000000 -0.000000\n-2.142851 3.711527 0.000000\n-0.000000 -0.000000 48.151694\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178569 Cd\n0.000000 0.000000 0.750006 Cd\n0.000000 0.000000 0.892818 Cd\n0.666667 0.333333 0.321411 Cd\n0.000000 0.000000 0.464292 Cd\n0.666667 0.333333 0.607096 Cd\n0.666667 0.333333 0.035709 Cd\n0.333333 0.666668 0.500330 I\n0.000000 0.000000 0.571105 I\n0.333333 0.666668 0.928859 I\n0.333333 0.666668 0.786033 I\n-0.000000 -0.000000 -0.000287 I\n0.333333 0.666668 0.643136 I\n0.333333 0.666668 0.071748 I\n0.333333 0.666668 0.214609 I\n0.666667 0.333333 0.714000 I\n0.666667 0.333333 0.856822 I\n0.666667 0.333333 0.142577 I\n0.666667 0.333333 0.428299 I\n0.333333 0.666668 0.357450 I\n0.000000 0.000000 0.285415 I\n",
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"elements": [
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"volume": 765.9248573856107,
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"formula_full": "Cd7 I14",
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{
"id": "jvasp-29661",
"created_at": "2022-09-04T14:38:15.359182Z",
"updated_at": "2022-09-04T14:38:15.359218Z",
"structure_string": "Cd7 I14\n1.0\n4.286541 -0.000000 0.000000\n-2.143271 3.712254 0.000000\n-0.000000 0.000000 48.133097\nCd I\n7 14\ndirect\n0.666667 0.333333 0.321419 Cd\n0.666667 0.333333 0.464258 Cd\n0.000000 -0.000000 0.607160 Cd\n0.000000 -0.000000 0.749962 Cd\n0.666667 0.333333 0.892845 Cd\n0.666667 0.333333 0.178598 Cd\n0.666667 0.333333 0.035726 Cd\n0.333333 0.666666 0.500297 I\n0.333333 0.666666 0.928873 I\n0.333333 0.666666 0.786001 I\n-0.000000 0.000000 -0.000297 I\n0.333333 0.666666 0.643183 I\n0.000000 -0.000000 0.856833 I\n0.333333 0.666666 0.071749 I\n0.333333 0.666666 0.214622 I\n0.666667 0.333333 0.713954 I\n0.000000 -0.000000 0.428252 I\n0.666667 0.333333 0.571142 I\n0.000000 -0.000000 0.142579 I\n0.333333 0.666666 0.357442 I\n0.000000 -0.000000 0.285402 I\n",
"nsites": 21,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "Cd-I",
"density": 5.5577710543720595,
"density_atomic": 0.02741768753458528,
"volume": 765.9289272120465,
"volume_molar": 21.96443719917494,
"formula_full": "Cd7 I14",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 9.666666666668931e-05,
"spacegroup": 156
},
{
"id": "jvasp-29922",
"created_at": "2022-09-04T14:37:08.971670Z",
"updated_at": "2022-09-04T14:37:08.971695Z",
"structure_string": "Cd7 I14\n1.0\n4.286224 0.000000 0.000000\n-2.143112 3.711980 -0.000000\n0.000000 0.000000 48.144284\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178565 Cd\n0.333333 0.666667 0.035695 Cd\n0.333333 0.666667 0.892866 Cd\n0.000000 0.000000 0.749972 Cd\n0.333333 0.666667 0.321428 Cd\n0.333333 0.666667 0.464258 Cd\n0.000000 0.000000 0.607151 Cd\n0.666667 0.333333 0.071729 I\n0.666667 0.333333 0.786009 I\n0.666667 0.333333 0.500298 I\n0.333333 0.666667 0.142569 I\n0.666667 0.333333 0.643173 I\n0.000000 0.000000 0.856861 I\n0.333333 0.666667 0.713971 I\n0.666667 0.333333 0.928890 I\n0.000000 0.000000 -0.000308 I\n0.333333 0.666667 0.571144 I\n0.000000 0.000000 0.428257 I\n0.666667 0.333333 0.214602 I\n0.666667 0.333333 0.357451 I\n0.000000 0.000000 0.285421 I\n",
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"elements": [
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"chemical_system": "Cd-I",
"density": 5.557300755847888,
"density_atomic": 0.027415367450174175,
"volume": 765.9937455941916,
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"formula_full": "Cd7 I14",
"formula_reduced": "CdI2",
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"spacegroup": 156
},
{
"id": "jvasp-95367",
"created_at": "2022-09-04T14:36:04.223973Z",
"updated_at": "2022-09-04T14:36:04.224131Z",
"structure_string": "Na4 In4 Br16\n1.0\n6.767218 0.000000 0.000000\n0.000000 10.421647 0.000000\n0.000000 0.000000 10.861711\nNa In Br\n4 4 16\ndirect\n0.305999 0.781832 0.897115 Na\n0.806000 0.218168 0.602885 Na\n0.194001 0.281832 0.102885 Na\n0.694001 0.718169 0.397115 Na\n0.218560 0.992526 0.460949 In\n0.781441 0.507474 0.960949 In\n0.718560 0.007474 0.039051 In\n0.281441 0.492526 0.539051 In\n0.404256 0.503169 0.958588 Br\n0.899249 0.702233 0.840733 Br\n0.095744 0.003169 0.041412 Br\n0.070389 0.196217 0.364874 Br\n0.600751 0.202232 0.159267 Br\n0.399249 0.297768 0.659267 Br\n0.941741 0.507393 0.172695 Br\n0.100751 0.797768 0.340733 Br\n0.058259 0.992608 0.672695 Br\n0.558259 0.007393 0.827305 Br\n0.441741 0.492608 0.327305 Br\n0.429611 0.696217 0.635126 Br\n0.570390 0.803783 0.135126 Br\n0.904256 0.496831 0.541412 Br\n0.929611 0.303783 0.864874 Br\n0.595745 -0.003169 0.458588 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Na",
"density": 3.966277058608566,
"density_atomic": 0.03133043845003996,
"volume": 766.0282200732939,
"volume_molar": 19.22137403089014,
"formula_full": "Na4 In4 Br16",
"formula_reduced": "NaInBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 19
}
]
}