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{
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{
"id": "jvasp-98810",
"created_at": "2022-09-04T14:37:40.378349Z",
"updated_at": "2022-09-04T14:37:40.378359Z",
"structure_string": "La3 Mg12 Cu3\n1.0\n10.314948 -0.000000 0.000000\n-5.157474 8.933007 -0.000000\n-0.000000 -0.000000 4.479646\nLa Mg Cu\n3 12 3\ndirect\n0.000000 0.407793 0.000000 La\n0.407793 0.000000 0.000000 La\n0.592207 0.592207 0.000000 La\n0.747270 0.000000 0.000000 Mg\n0.252730 0.252730 0.000000 Mg\n0.815973 0.520553 0.500000 Mg\n0.000000 0.747270 0.000000 Mg\n0.184028 0.704581 0.500000 Mg\n0.166161 0.000000 0.500000 Mg\n0.000000 0.166161 0.500000 Mg\n0.833840 0.833840 0.500000 Mg\n0.704581 0.184027 0.500000 Mg\n0.479447 0.295419 0.500000 Mg\n0.295420 0.479447 0.500000 Mg\n0.520554 0.815973 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n",
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"elements": [
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],
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"volume": 412.77027324513745,
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"formula_full": "La3 Mg12 Cu3",
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},
{
"id": "jvasp-33682",
"created_at": "2022-09-04T14:38:04.242660Z",
"updated_at": "2022-09-04T14:38:04.242679Z",
"structure_string": "Br6 Cl6 O6\n1.0\n9.071043 -0.143160 -0.317005\n-3.741738 8.264605 -0.316997\n-3.741722 -5.702100 5.990858\nBr Cl O\n6 6 6\ndirect\n0.254658 0.728470 0.575631 Br\n0.271530 0.424368 0.745342 Br\n0.424368 0.745342 0.271529 Br\n0.575632 0.254658 0.728470 Br\n0.728470 0.575632 0.254657 Br\n0.745342 0.271529 0.424367 Br\n0.926588 0.871814 0.642320 Cl\n0.357678 0.073410 0.128185 Cl\n0.871814 0.642321 0.926588 Cl\n0.128186 0.357679 0.073410 Cl\n0.642321 0.926589 0.871813 Cl\n0.073411 0.128186 0.357679 Cl\n0.158549 0.536848 0.706749 O\n0.293251 0.841451 0.463152 O\n0.463152 0.293251 0.841451 O\n0.536847 0.706749 0.158548 O\n0.706748 0.158548 0.536847 O\n0.841451 0.463152 0.293250 O\n",
"nsites": 18,
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"elements": [
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"Cl",
"O"
],
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"density": 3.1705044940391423,
"density_atomic": 0.04360630547863942,
"volume": 412.78433938452577,
"volume_molar": 13.8102521960957,
"formula_full": "Br6 Cl6 O6",
"formula_reduced": "BrClO",
"formula_anonymous": "ABC",
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"spacegroup": 148
},
{
"id": "jvasp-95549",
"created_at": "2022-09-04T14:35:48.521011Z",
"updated_at": "2022-09-04T14:35:48.521041Z",
"structure_string": "Li4 Ga4 Si8 O24\n1.0\n5.150852 0.000000 -1.123759\n0.000000 8.671083 0.000000\n-0.002998 0.000000 9.243300\nLi Ga Si O\n4 4 8 24\ndirect\n0.019185 0.004738 0.249041 Li\n0.480815 0.504738 0.750959 Li\n0.980815 0.995262 0.750959 Li\n0.519184 0.495262 0.249041 Li\n0.521243 0.850337 0.250181 Ga\n0.021243 0.649663 0.250181 Ga\n0.978756 0.350337 0.749819 Ga\n0.478756 0.149663 0.749819 Ga\n0.769415 0.340652 0.049120 Si\n0.730584 0.840652 0.950880 Si\n0.269415 0.159348 0.049120 Si\n0.305711 0.839192 0.551077 Si\n0.194289 0.339192 0.448923 Si\n0.694289 0.160808 0.448923 Si\n0.805711 0.660808 0.551077 Si\n0.230585 0.659348 0.950880 Si\n0.699504 0.332286 0.865303 O\n0.304820 0.987271 0.115257 O\n0.199504 0.167714 0.865303 O\n0.804820 0.512728 0.115257 O\n0.740711 0.997780 0.374128 O\n0.240711 0.502219 0.374128 O\n0.259289 0.002220 0.625872 O\n0.021718 0.229361 0.110707 O\n0.759288 0.497780 0.625872 O\n0.978281 0.770638 0.889293 O\n0.478281 0.729361 0.889293 O\n0.300496 0.667714 0.134697 O\n0.887897 0.287801 0.394795 O\n0.387897 0.212199 0.394795 O\n0.112103 0.712198 0.605205 O\n0.695179 0.012728 0.884743 O\n0.195179 0.487271 0.884743 O\n0.521718 0.270639 0.110707 O\n0.240649 0.833464 0.366529 O\n0.259350 0.333464 0.633470 O\n0.759350 0.166536 0.633470 O\n0.740649 0.666536 0.366529 O\n0.800495 0.832286 0.134697 O\n0.612103 0.787801 0.605205 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ga",
"Si",
"O"
],
"chemical_system": "Ga-Li-O-Si",
"density": 3.681933797795274,
"density_atomic": 0.09689720731939357,
"volume": 412.80859486642987,
"volume_molar": 6.214978663058636,
"formula_full": "Li4 Ga4 Si8 O24",
"formula_reduced": "LiGa(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-34039",
"created_at": "2022-09-04T14:38:36.387056Z",
"updated_at": "2022-09-04T14:38:36.387084Z",
"structure_string": "Te6 Mo6 S6\n1.0\n-1.514642 3.020020 0.000015\n7.017739 5.409450 0.012090\n1.815394 2.800368 -14.043286\nTe Mo S\n6 6 6\ndirect\n0.345442 0.691021 0.618117 Te\n0.980761 0.650319 0.388135 Te\n0.739637 0.407895 0.112806 Te\n0.022140 0.339593 0.616156 Te\n0.932305 0.251527 0.883893 Te\n0.256790 0.604109 0.882336 Te\n0.534627 0.180708 0.750066 Mo\n0.809488 0.134262 0.246739 Mo\n0.188127 0.873542 0.750227 Mo\n0.467196 0.812940 0.252642 Mo\n0.861819 0.526230 0.750157 Mo\n0.138607 0.472632 0.250131 Mo\n0.058657 0.734149 0.148510 S\n0.602842 0.933891 0.860448 S\n0.676959 0.006194 0.639909 S\n0.400484 0.059636 0.139372 S\n0.663210 0.321138 0.352418 S\n0.320911 0.000212 0.357943 S\n",
"nsites": 18,
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"elements": [
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"Mo",
"S"
],
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"density": 6.169081096897566,
"density_atomic": 0.04360369484737501,
"volume": 412.8090535218398,
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"formula_full": "Te6 Mo6 S6",
"formula_reduced": "TeMoS",
"formula_anonymous": "ABC",
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"spacegroup": 8
},
{
"id": "jvasp-32739",
"created_at": "2022-09-04T14:36:47.077679Z",
"updated_at": "2022-09-04T14:36:47.077710Z",
"structure_string": "Al2 P2 N2 Cl10\n1.0\n6.603655 -0.026753 1.600435\n2.147412 7.207062 3.709463\n-0.095316 0.038686 8.657904\nAl P N Cl\n2 2 2 10\ndirect\n0.906023 0.570499 0.624408 Al\n0.093975 0.429502 0.375592 Al\n0.284371 0.204009 0.741093 P\n0.715627 0.795992 0.258907 P\n0.127755 0.362875 0.609849 N\n0.872243 0.637125 0.390151 N\n0.585714 0.170735 0.645687 Cl\n0.741820 0.756171 0.043400 Cl\n0.987228 0.237576 0.341358 Cl\n0.753810 0.048787 0.177331 Cl\n0.012770 0.762425 0.658642 Cl\n0.246188 0.951214 0.822668 Cl\n0.258179 0.243829 0.956599 Cl\n0.414285 0.829266 0.354313 Cl\n0.355427 0.494633 0.198919 Cl\n0.644571 0.505368 0.801080 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-P",
"density": 2.004865716559449,
"density_atomic": 0.0387552986638692,
"volume": 412.84677325726517,
"volume_molar": 15.538883630419091,
"formula_full": "Al2 P2 N2 Cl10",
"formula_reduced": "AlPNCl5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-5686",
"created_at": "2022-09-04T14:36:57.563118Z",
"updated_at": "2022-09-04T14:36:57.563132Z",
"structure_string": "Cu4 Se8 Br4\n1.0\n0.000000 7.937295 0.149306\n4.894470 0.000000 0.000000\n0.000000 -5.196536 -10.725270\nCu Se Br\n4 8 4\ndirect\n0.683508 0.330221 0.747427 Cu\n0.316491 0.830221 0.752573 Cu\n0.316492 0.669779 0.252573 Cu\n0.683508 0.169779 0.247427 Cu\n0.201474 0.003887 0.347861 Se\n0.798526 0.503887 0.152138 Se\n0.798526 -0.003887 0.652138 Se\n0.201473 0.496113 0.847861 Se\n0.075884 0.168083 0.657433 Se\n0.924116 0.668083 0.842566 Se\n0.924116 0.831917 0.342566 Se\n0.075884 0.331917 0.157433 Se\n0.603292 0.420760 0.394388 Br\n0.396708 0.920760 0.105612 Br\n0.396708 0.579240 0.605612 Br\n0.603292 0.079240 0.894388 Br\n",
"nsites": 16,
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"elements": [
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"Se",
"Br"
],
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"density": 4.848406233511616,
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"formula_full": "Cu4 Se8 Br4",
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},
{
"id": "jvasp-96964",
"created_at": "2022-09-04T14:36:44.340195Z",
"updated_at": "2022-09-04T14:36:44.340215Z",
"structure_string": "Al8 H24 O24\n1.0\n8.764797 0.083939 -0.149935\n0.052043 5.036616 0.099372\n-0.176024 0.251858 9.361865\nAl H O\n8 24 24\ndirect\n0.388800 0.944142 0.492067 Al\n0.715571 0.038361 0.495117 Al\n0.877611 0.506376 0.497059 Al\n0.216959 0.454352 0.495863 Al\n0.769882 0.069963 0.003626 Al\n0.119381 0.016661 0.006520 Al\n0.282206 0.505872 -0.001683 Al\n0.612596 0.569166 0.995567 Al\n0.493546 0.205325 0.106083 H\n0.410754 0.880787 0.876648 H\n0.594452 0.210912 0.793422 H\n0.369438 0.878108 0.131624 H\n0.260267 0.185734 0.785771 H\n0.747062 0.360175 0.223547 H\n0.094852 0.716829 0.802707 H\n-0.091128 0.668645 0.109885 H\n0.605421 0.872530 0.211441 H\n0.217999 0.259016 0.212999 H\n0.913160 0.864967 0.242833 H\n0.767187 0.755004 0.793686 H\n0.648601 0.619871 0.627068 H\n0.957644 0.381826 0.916416 H\n0.034737 0.360545 0.289533 H\n0.600039 0.651063 0.387623 H\n0.505327 0.306893 0.596706 H\n0.139890 0.024162 0.607513 H\n0.052362 0.444436 0.693469 H\n0.396504 0.626286 0.707413 H\n0.873352 0.169673 0.718047 H\n0.230245 0.779401 0.288874 H\n0.426754 0.345114 0.318113 H\n0.974517 0.960030 0.418042 H\n0.111777 0.702613 0.907586 O\n0.950127 0.187370 0.911760 O\n0.768204 0.373967 0.114692 O\n0.757725 0.766671 0.899002 O\n0.153559 0.302049 0.125005 O\n0.267195 0.806435 0.116311 O\n0.638305 0.273860 0.883561 O\n0.429974 0.687257 0.883380 O\n0.460587 0.393784 0.105347 O\n0.934570 0.857365 0.129855 O\n0.746044 0.707828 0.614440 O\n0.884080 0.854542 0.393227 O\n0.231844 0.775345 0.395025 O\n0.867336 0.187661 0.613247 O\n0.389727 0.610635 0.601280 O\n0.720650 0.359551 0.391403 O\n0.235472 0.122802 0.608433 O\n0.540350 0.117940 0.605248 O\n0.564297 0.844080 0.385234 O\n0.037765 0.354005 0.394415 O\n0.063253 0.587909 0.620683 O\n0.263376 0.199079 0.892117 O\n0.347702 0.261897 0.376009 O\n0.611392 0.885729 0.104504 O\n",
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"elements": [
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"density_atomic": 0.13563192895048853,
"volume": 412.88213205640096,
"volume_molar": 4.4400612795224195,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "jvasp-29489",
"created_at": "2022-09-04T14:38:06.714849Z",
"updated_at": "2022-09-04T14:38:06.714877Z",
"structure_string": "Al8 H24 O24\n1.0\n5.075468 0.000000 -0.027961\n0.000000 8.726173 0.000000\n-0.009479 0.000000 9.323782\nAl H O\n8 24 24\ndirect\n0.463619 0.832864 0.503582 Al\n0.029212 0.334991 0.496389 Al\n0.963619 0.667136 0.003583 Al\n0.529212 0.165009 0.996389 Al\n0.036381 0.332864 0.996417 Al\n0.970788 0.665009 0.503611 Al\n0.470788 0.834990 0.003611 Al\n0.536381 0.167136 0.496418 Al\n0.825726 0.204360 0.710052 H\n0.355928 0.598092 0.153338 H\n0.046042 0.505530 0.289396 H\n0.546042 0.994469 0.789396 H\n0.455752 0.419053 0.615151 H\n0.544248 0.580947 0.384849 H\n0.325726 0.295640 0.210052 H\n0.644072 0.401908 0.846662 H\n0.674274 0.704360 0.789948 H\n0.453958 0.005531 0.210604 H\n0.812669 0.958464 0.371010 H\n0.735735 0.765943 0.215647 H\n0.955753 0.080947 0.115151 H\n0.855928 0.901908 0.653338 H\n0.235734 0.734056 0.715647 H\n0.687331 0.458465 0.128990 H\n0.144072 0.098092 0.346662 H\n0.264265 0.234056 0.784353 H\n0.044247 0.919052 0.884848 H\n0.312669 0.541535 0.871010 H\n0.174274 0.795640 0.289948 H\n0.764266 0.265944 0.284353 H\n0.187331 0.041535 0.628990 H\n0.953958 0.494469 0.710604 H\n0.142026 0.827290 0.390556 O\n0.354098 0.323773 0.603988 O\n0.371881 0.012381 0.611861 O\n0.857974 0.172709 0.609444 O\n0.642026 0.672709 0.890556 O\n0.275150 0.696033 0.618223 O\n0.775371 0.807575 0.618094 O\n0.724850 0.303967 0.381777 O\n0.724629 0.307575 0.881906 O\n0.645903 0.676226 0.396012 O\n0.128119 0.512381 0.888139 O\n0.127459 0.510351 0.386220 O\n0.871881 0.487618 0.111861 O\n0.224850 0.196033 0.881777 O\n0.224629 0.192425 0.381906 O\n0.775150 0.803966 0.118223 O\n0.275371 0.692425 0.118094 O\n0.627459 0.989648 0.886220 O\n0.372541 0.010352 0.113779 O\n0.628119 0.987618 0.388139 O\n0.145902 0.823773 0.896012 O\n0.872541 0.489648 0.613779 O\n0.854098 0.176226 0.103988 O\n0.357974 0.327291 0.109444 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 2.509365422944332,
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"volume": 412.9425079497347,
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"formula_full": "Al8 H24 O24",
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"spacegroup": 14
},
{
"id": "jvasp-33314",
"created_at": "2022-09-04T14:36:46.773960Z",
"updated_at": "2022-09-04T14:36:46.773979Z",
"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
"nsites": 38,
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"elements": [
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],
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"density": 1.9756131892482107,
"density_atomic": 0.09201628370657385,
"volume": 412.97038382006724,
"volume_molar": 6.544646792304399,
"formula_full": "Zn2 H16 C4 S4 N12",
"formula_reduced": "ZnH8C2(SN3)2",
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"spacegroup": 14
},
{
"id": "jvasp-109887",
"created_at": "2022-09-04T14:38:37.129330Z",
"updated_at": "2022-09-04T14:38:37.129353Z",
"structure_string": "Rb2 In1 Ag1 I6\n1.0\n7.239172 0.000000 4.179538\n2.413057 6.825156 4.179538\n-0.000000 0.000000 8.359075\nRb In Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.749906 0.250094 0.250094 I\n0.250094 0.250094 0.749907 I\n0.250094 0.749907 0.749907 I\n0.250094 0.749907 0.250094 I\n0.749906 0.250094 0.749907 I\n0.749906 0.749907 0.250094 I\n",
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"elements": [
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],
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"density": 4.643972757582057,
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"formula_reduced": "Rb2InAgI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-117346",
"created_at": "2022-09-04T14:38:26.955336Z",
"updated_at": "2022-09-04T14:38:26.955361Z",
"structure_string": "Tb4 W4 O20\n1.0\n12.661927 0.000000 0.000000\n-0.000000 4.713662 2.370164\n-0.000000 0.018182 6.929403\nTb W O\n4 4 20\ndirect\n0.556509 0.643407 0.214014 Tb\n0.443492 0.356593 0.785985 Tb\n0.056509 0.356593 0.285986 Tb\n0.943492 0.643406 0.714014 Tb\n0.862065 0.889777 0.154916 W\n0.137935 0.110222 0.845083 W\n0.362065 0.110222 0.345083 W\n0.637935 0.889777 0.654916 W\n0.564519 0.691596 0.535326 O\n0.728097 0.783489 0.219365 O\n0.271903 0.216510 0.780634 O\n0.851142 0.223276 0.919806 O\n0.771903 0.783489 0.719365 O\n0.148858 0.776723 0.080194 O\n0.435481 0.308403 0.464673 O\n0.228097 0.216510 0.280634 O\n0.064519 0.308403 0.964673 O\n0.573276 0.010177 0.843091 O\n0.073276 0.989822 0.656909 O\n0.926724 0.010177 0.343091 O\n0.648858 0.223276 0.419806 O\n0.426724 0.989822 0.156909 O\n0.584531 0.496939 0.948246 O\n0.415469 0.503060 0.051753 O\n0.084531 0.503060 0.551753 O\n0.915469 0.496939 0.448246 O\n0.935481 0.691596 0.035326 O\n0.351142 0.776723 0.580193 O\n",
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"elements": [
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],
"chemical_system": "O-Tb-W",
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{
"id": "jvasp-114809",
"created_at": "2022-09-04T14:38:42.044698Z",
"updated_at": "2022-09-04T14:38:42.044732Z",
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],
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"formula_full": "Rb1 S1 Cl1",
"formula_reduced": "RbSCl",
"formula_anonymous": "ABC",
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}
]
}