HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=213",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=211",
"results": [
{
"id": "jvasp-44551",
"created_at": "2022-09-04T14:38:18.917312Z",
"updated_at": "2022-09-04T14:38:18.917338Z",
"structure_string": "Rb12 Lu4 O12\n1.0\n0.000000 7.715188 -0.038230\n7.247355 0.000000 0.000000\n0.000000 -0.821231 -11.567006\nRb Lu O\n12 4 12\ndirect\n0.359093 0.335172 0.923294 Rb\n0.937249 0.622173 0.842004 Rb\n0.377200 0.806614 0.810434 Rb\n0.622801 0.306614 0.689567 Rb\n0.062751 0.122173 0.657996 Rb\n0.640908 0.835172 0.576706 Rb\n0.359093 0.164829 0.423294 Rb\n0.937249 0.877828 0.342004 Rb\n0.377200 0.693387 0.310434 Rb\n0.622801 0.193386 0.189567 Rb\n0.062751 0.377828 0.157996 Rb\n0.640907 0.664829 0.076706 Rb\n0.157915 0.910453 0.069328 Lu\n0.842085 0.410452 0.430672 Lu\n0.157915 0.589548 0.569328 Lu\n0.842085 0.089548 0.930673 Lu\n0.747228 0.353402 0.951970 O\n0.113454 0.049941 0.907946 O\n0.700987 0.946728 0.804212 O\n0.299014 0.446728 0.695788 O\n0.886546 0.549941 0.592054 O\n0.252772 0.853402 0.548031 O\n0.747228 0.146598 0.451969 O\n0.113454 0.450059 0.407946 O\n0.700987 0.553273 0.304212 O\n0.299014 0.053272 0.195788 O\n0.886546 0.950060 0.092054 O\n0.252772 0.646599 0.048031 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Lu",
"O"
],
"chemical_system": "Lu-O-Rb",
"density": 4.921289375553995,
"density_atomic": 0.0432771110693615,
"volume": 646.9932790828753,
"volume_molar": 13.915302133610854,
"formula_full": "Rb12 Lu4 O12",
"formula_reduced": "Rb3LuO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.6262923214285715,
"spacegroup": 14
},
{
"id": "jvasp-111646",
"created_at": "2022-09-04T14:38:54.506812Z",
"updated_at": "2022-09-04T14:38:54.506849Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.313166 -0.017011 -2.149509\n-2.250709 5.757471 -1.579444\n-0.010079 -0.009837 7.501614\nLi Mn Co O\n8 2 4 14\ndirect\n0.072421 0.563647 0.851033 Li\n0.634586 0.154630 0.715449 Li\n0.231512 0.706536 0.582999 Li\n0.787804 0.292495 0.436760 Li\n0.360515 0.856978 0.288024 Li\n0.913498 0.429214 0.130985 Li\n0.498018 0.998355 0.994461 Li\n0.565552 0.562367 0.851202 Li\n0.995577 0.995313 0.995505 Mn\n0.850514 0.853957 0.283077 Mn\n0.285722 0.286954 0.429963 Co\n0.430683 0.430540 0.142251 Co\n0.146302 0.146436 0.716384 Co\n0.715105 0.712533 0.573469 Co\n0.057007 0.278451 0.934165 O\n0.967694 0.737876 0.083102 O\n0.511564 0.284992 0.930714 O\n0.089919 0.865526 0.784715 O\n0.659424 0.433294 0.627105 O\n0.229894 0.010762 0.499482 O\n0.805756 0.583164 0.353529 O\n0.372475 0.154160 0.208619 O\n0.179235 0.406076 0.633590 O\n0.770083 0.989510 0.502794 O\n0.345006 0.559118 0.363112 O\n0.904421 0.128825 0.211577 O\n0.484772 0.714865 0.089056 O\n0.634944 0.863417 0.786872 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.5342573907608426,
"density_atomic": 0.12230545430809077,
"volume": 228.9350066879866,
"volume_molar": 4.923852982737845,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555512395812808,
"spacegroup": 1
},
{
"id": "jvasp-29835",
"created_at": "2022-09-04T14:38:03.802576Z",
"updated_at": "2022-09-04T14:38:03.802594Z",
"structure_string": "Al4 H12 O12\n1.0\n-4.270157 2.306343 4.734391\n4.443693 -2.397212 5.434028\n4.213273 2.493427 -6.444171\nAl H O\n4 12 12\ndirect\n0.453484 0.836496 0.288921 Al\n0.508805 0.165795 0.681056 Al\n0.972206 0.671530 0.638915 Al\n0.990085 0.330752 0.331059 Al\n0.791297 0.599363 0.812110 H\n0.170986 0.402926 0.157855 H\n0.658206 0.909663 0.151817 H\n0.616024 0.830747 0.674302 H\n0.346204 0.171515 0.295633 H\n0.304104 0.092613 0.818159 H\n0.153660 0.715742 0.459939 H\n0.380158 0.466408 0.060222 H\n0.582132 0.535885 0.909766 H\n0.911464 0.945172 0.111534 H\n0.050826 0.057124 0.858439 H\n0.808570 0.286543 0.509982 H\n0.507942 0.190216 0.915555 O\n0.454351 0.812073 0.054420 O\n0.434272 0.868453 0.524027 O\n0.528010 0.133849 0.445951 O\n0.938074 0.389727 0.540407 O\n0.501060 0.439137 0.727219 O\n0.461221 0.563154 0.242763 O\n0.002992 0.059090 0.294726 O\n0.959293 0.943197 0.675248 O\n0.010713 0.284309 0.088475 O\n0.024199 0.612559 0.429549 O\n0.951580 0.717975 0.881501 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.455327214649888,
"density_atomic": 0.13269174455988397,
"volume": 211.0153882810966,
"volume_molar": 4.538444181267208,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4481219000000003,
"spacegroup": 2
},
{
"id": "jvasp-54563",
"created_at": "2022-09-04T14:38:36.413234Z",
"updated_at": "2022-09-04T14:38:36.413259Z",
"structure_string": "Rb8 Se20\n1.0\n6.804190 0.000000 0.000000\n0.000000 7.170978 0.000000\n0.000000 0.000000 18.156440\nRb Se\n8 20\ndirect\n0.587414 0.241909 0.160488 Rb\n0.615187 0.414584 0.509450 Rb\n0.912586 0.758091 0.660488 Rb\n0.884813 0.585416 0.009450 Rb\n0.115187 0.085416 0.490550 Rb\n0.384813 0.914585 0.990550 Rb\n0.412586 0.741909 0.339512 Rb\n0.087414 0.258091 0.839512 Rb\n0.079964 0.756426 0.836775 Se\n0.752818 0.135675 0.348050 Se\n0.923430 0.639093 0.374690 Se\n0.420036 0.243575 0.336775 Se\n0.468333 0.128732 0.704801 Se\n0.747182 0.864326 0.848050 Se\n0.601118 0.920237 0.515395 Se\n0.920036 0.256426 0.663225 Se\n0.101118 0.579764 0.484605 Se\n0.076570 0.139093 0.125310 Se\n0.531667 0.628732 0.795199 Se\n0.579964 0.743575 0.163225 Se\n0.247182 0.635675 0.151950 Se\n0.252818 0.364326 0.651950 Se\n0.968333 0.371269 0.295199 Se\n0.031667 0.871269 0.204801 Se\n0.423430 0.860907 0.625310 Se\n0.898882 0.079764 0.015395 Se\n0.576570 0.360907 0.874690 Se\n0.398882 0.420236 0.984605 Se\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Rb",
"Se"
],
"chemical_system": "Rb-Se",
"density": 4.2416719372791745,
"density_atomic": 0.031606216456954744,
"volume": 885.9016718478109,
"volume_molar": 19.05365916923874,
"formula_full": "Rb8 Se20",
"formula_reduced": "Rb2Se5",
"formula_anonymous": "A2B5",
"energy_above_hull": 0.9639304952380952,
"spacegroup": 19
},
{
"id": "jvasp-59088",
"created_at": "2022-09-04T14:38:36.927894Z",
"updated_at": "2022-09-04T14:38:36.927915Z",
"structure_string": "Rb6 Os4 Br18\n1.0\n3.702485 -6.412892 -0.000000\n3.702485 6.412892 0.000000\n-0.000000 -0.000000 17.878576\nRb Os Br\n6 4 18\ndirect\n0.333332 0.666666 0.430482 Rb\n0.666666 0.333332 0.930483 Rb\n0.666666 0.333332 0.569518 Rb\n0.333332 0.666666 0.069518 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.666666 0.333332 0.325879 Os\n0.333332 0.666666 0.825880 Os\n0.666666 0.333332 0.174121 Os\n0.333332 0.666666 0.674121 Os\n0.652997 0.826497 0.592142 Br\n0.173501 0.826498 0.592142 Br\n0.826497 0.652997 0.407859 Br\n0.347002 0.173501 0.407859 Br\n0.652997 0.826497 0.907859 Br\n0.173501 0.347002 0.907859 Br\n0.826498 0.173501 0.407859 Br\n0.347002 0.173501 0.092141 Br\n-0.006462 0.496769 0.750000 Br\n0.826497 0.652997 0.092141 Br\n0.496769 0.503230 0.250000 Br\n0.503230 0.006462 0.750000 Br\n0.173501 0.347002 0.592142 Br\n0.006462 0.503230 0.250000 Br\n0.496769 -0.006462 0.250000 Br\n0.503230 0.496769 0.750000 Br\n0.826498 0.173501 0.092141 Br\n0.173501 0.826498 0.907859 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Os",
"Br"
],
"chemical_system": "Br-Os-Rb",
"density": 5.304304363514602,
"density_atomic": 0.032979789320561996,
"volume": 849.0048170969596,
"volume_molar": 18.26009469455695,
"formula_full": "Rb6 Os4 Br18",
"formula_reduced": "Rb3Os2Br9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 0.6753904960714284,
"spacegroup": 194
},
{
"id": "jvasp-5212",
"created_at": "2022-09-04T14:36:44.944545Z",
"updated_at": "2022-09-04T14:36:44.944566Z",
"structure_string": "C4 S8 N4 Cl4 O8\n1.0\n5.154250 0.000000 0.000000\n0.000000 7.292745 0.000000\n0.000000 0.000000 13.630166\nC S N Cl O\n4 8 4 4 8\ndirect\n0.435248 0.424509 0.904449 C\n0.935248 0.575492 0.095551 C\n0.435248 0.575492 0.404449 C\n0.935248 0.424509 0.595552 C\n0.647684 0.338592 0.647540 S\n0.147684 0.661409 0.352461 S\n0.647684 0.661409 0.147540 S\n0.147684 0.338592 0.852461 S\n0.939834 0.984852 0.885248 S\n0.439834 0.015149 0.114752 S\n0.939834 0.015149 0.385248 S\n0.439834 0.984852 0.614752 S\n0.643585 0.134470 0.595120 N\n0.143585 0.865530 0.404881 N\n0.643585 0.865530 0.095119 N\n0.143585 0.134470 0.904881 N\n0.987762 0.646829 0.645460 Cl\n0.487762 0.353172 0.354541 Cl\n0.987762 0.353172 0.145460 Cl\n0.487762 0.646829 0.854541 Cl\n0.728829 0.029595 0.816870 O\n0.228829 0.970406 0.183130 O\n0.728829 0.970406 0.316870 O\n0.228829 0.029595 0.683130 O\n0.079659 0.353079 0.538142 O\n0.579659 0.646921 0.461859 O\n0.079659 0.646921 0.038141 O\n0.579659 0.353079 0.961859 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-S",
"density": 2.0431744286637397,
"density_atomic": 0.05465128508030753,
"volume": 512.3392791012196,
"volume_molar": 11.019211627230254,
"formula_full": "C4 S8 N4 Cl4 O8",
"formula_reduced": "CS2NClO2",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 3.195107759642857,
"spacegroup": 29
},
{
"id": "jvasp-30187",
"created_at": "2022-09-04T14:38:04.239800Z",
"updated_at": "2022-09-04T14:38:04.239822Z",
"structure_string": "Tm4 H12 O12\n1.0\n5.805954 0.000000 0.480603\n0.000000 10.316920 0.000000\n0.415809 0.000000 4.935470\nTm H O\n4 12 12\ndirect\n0.098923 0.341108 0.943606 Tm\n0.401077 0.841108 0.056393 Tm\n0.598923 0.158892 0.943606 Tm\n0.901076 0.658892 0.056393 Tm\n0.872056 0.195948 0.365858 H\n0.840716 0.927726 0.800479 H\n0.695560 0.863590 0.449289 H\n0.659284 0.427726 0.199521 H\n0.627943 0.695948 0.634141 H\n0.804439 0.363590 0.550710 H\n0.340716 0.572274 0.800479 H\n0.304439 0.136410 0.550710 H\n0.195561 0.636410 0.449290 H\n0.159284 0.072274 0.199521 H\n0.127943 0.804052 0.634141 H\n0.372057 0.304052 0.365859 H\n0.663428 0.794004 0.323149 O\n0.836571 0.294004 0.676850 O\n0.600517 0.673012 0.831598 O\n0.681983 0.960906 0.789362 O\n0.318016 0.039094 0.210637 O\n0.336571 0.205996 0.676850 O\n0.163429 0.705996 0.323150 O\n0.100518 0.826988 0.831598 O\n0.181984 0.539094 0.789362 O\n0.899482 0.173012 0.168401 O\n0.399482 0.326988 0.168402 O\n0.818016 0.460906 0.210637 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"H",
"O"
],
"chemical_system": "H-O-Tm",
"density": 4.976597770717311,
"density_atomic": 0.09537734213785687,
"volume": 293.5707723908814,
"volume_molar": 6.314016122713606,
"formula_full": "Tm4 H12 O12",
"formula_reduced": "Tm(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.366987821428572,
"spacegroup": 14
},
{
"id": "jvasp-44701",
"created_at": "2022-09-04T14:38:08.865340Z",
"updated_at": "2022-09-04T14:38:08.865368Z",
"structure_string": "Li12 Mn4 O12\n1.0\n8.961145 -0.000000 0.000000\n0.000000 8.961145 0.000000\n0.000000 0.000000 3.481018\nLi Mn O\n12 4 12\ndirect\n0.355767 0.094702 0.500000 Li\n0.594702 0.144233 0.000000 Li\n0.172378 0.172378 0.000000 Li\n0.672379 0.327622 0.500000 Li\n0.094702 0.355767 0.500000 Li\n0.855767 0.405298 0.000000 Li\n0.144233 0.594702 0.000000 Li\n0.905299 0.644233 0.500000 Li\n0.327622 0.672379 0.500000 Li\n0.827622 0.827622 0.000000 Li\n0.405298 0.855767 0.000000 Li\n0.644233 0.905299 0.500000 Li\n0.115494 0.884506 0.500000 Mn\n0.615495 0.615495 0.000000 Mn\n0.384506 0.384506 0.000000 Mn\n0.884506 0.115494 0.500000 Mn\n0.102159 0.102159 0.500000 O\n0.678193 0.112524 0.500000 O\n0.387477 0.178192 0.000000 O\n0.887477 0.321808 0.500000 O\n0.178192 0.387477 0.000000 O\n0.602160 0.397841 0.000000 O\n0.397841 0.602160 0.000000 O\n0.821808 0.612524 0.000000 O\n0.112524 0.678193 0.500000 O\n0.612524 0.821808 0.000000 O\n0.321808 0.887477 0.500000 O\n0.897841 0.897841 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.9407185541775323,
"density_atomic": 0.10016701986542134,
"volume": 279.53312415223286,
"volume_molar": 6.012099359740364,
"formula_full": "Li12 Mn4 O12",
"formula_reduced": "Li3MnO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.9201739630541872,
"spacegroup": 136
},
{
"id": "jvasp-21706",
"created_at": "2022-09-04T14:38:18.868338Z",
"updated_at": "2022-09-04T14:38:18.868367Z",
"structure_string": "K2 Ca2 P6 O18\n1.0\n3.411008 -5.908038 0.000000\n3.411008 5.908038 -0.000000\n0.000000 -0.000000 10.455975\nK Ca P O\n2 2 6 18\ndirect\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.730072 0.964335 0.750000 P\n0.035666 0.765737 0.750000 P\n0.234263 0.269929 0.750000 P\n0.234263 0.964335 0.250000 P\n0.730071 0.765737 0.250000 P\n0.035666 0.269929 0.250000 P\n0.048562 0.660441 0.627000 O\n0.803388 0.030067 0.250000 O\n0.969933 0.773321 0.250000 O\n0.226679 0.196613 0.250000 O\n0.226679 0.030067 0.750000 O\n0.969933 0.196613 0.750000 O\n0.803388 0.773321 0.750000 O\n0.048562 0.660441 0.873000 O\n0.339560 0.951438 0.373000 O\n0.048562 0.388122 0.127000 O\n0.339560 0.951438 0.127000 O\n0.611879 0.660441 0.127000 O\n0.611879 0.951438 0.873000 O\n0.611879 0.660441 0.373000 O\n0.611879 0.951438 0.627000 O\n0.048562 0.388122 0.373000 O\n0.339560 0.388122 0.873000 O\n0.339560 0.388122 0.627000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-K-O-P",
"density": 2.490991830626956,
"density_atomic": 0.06644120211728846,
"volume": 421.4252468004971,
"volume_molar": 9.063864843036905,
"formula_full": "K2 Ca2 P6 O18",
"formula_reduced": "KCa(PO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.40151903,
"spacegroup": 188
},
{
"id": "jvasp-44783",
"created_at": "2022-09-04T14:38:08.939646Z",
"updated_at": "2022-09-04T14:38:08.939671Z",
"structure_string": "Li4 Ti2 V3 Cr3 O16\n1.0\n5.819213 0.001316 -0.000446\n-2.909545 -5.040913 0.005644\n-0.048175 0.017256 -9.463685\nLi Ti V Cr O\n4 2 3 3 16\ndirect\n0.659706 0.329859 0.103751 Li\n0.001270 0.000640 0.005410 Li\n0.004019 0.002046 0.505126 Li\n0.328117 0.664065 0.607425 Li\n0.669425 0.334745 0.505439 Ti\n0.335250 0.667621 0.002489 Ti\n0.172868 0.821171 0.283211 V\n0.348967 0.174472 0.780811 V\n0.172855 0.351723 0.283207 V\n0.662777 0.831407 0.286702 Cr\n0.827331 0.658566 0.785616 Cr\n0.827330 0.168773 0.785615 Cr\n0.666356 0.833181 0.903832 O\n0.167465 0.833968 0.902214 O\n0.335011 0.667522 0.401262 O\n0.479576 0.519772 0.160758 O\n0.479575 0.959824 0.160755 O\n0.334581 0.167313 0.400849 O\n0.515497 0.034868 0.657926 O\n0.957286 0.478645 0.661979 O\n0.837214 0.169935 0.403409 O\n0.005174 0.002602 0.193865 O\n0.003656 0.001832 0.693348 O\n0.659245 0.329629 0.897567 O\n0.029257 0.514640 0.156025 O\n0.837219 0.667328 0.403419 O\n0.515495 0.480632 0.657929 O\n0.167463 0.333495 0.902217 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 4.117667422673557,
"density_atomic": 0.10087456469082524,
"volume": 277.57244936638284,
"volume_molar": 5.969929861365466,
"formula_full": "Li4 Ti2 V3 Cr3 O16",
"formula_reduced": "Li4Ti2V3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.412855623809524,
"spacegroup": 8
},
{
"id": "jvasp-4885",
"created_at": "2022-09-04T14:37:14.172200Z",
"updated_at": "2022-09-04T14:37:14.172216Z",
"structure_string": "Rb8 S20\n1.0\n6.564273 0.000000 0.000000\n0.000000 6.850009 0.000000\n0.000000 0.000000 17.519980\nRb S\n8 20\ndirect\n0.424898 0.749883 0.338433 Rb\n0.924898 0.750117 0.661567 Rb\n0.575101 0.249883 0.161567 Rb\n0.075101 0.250117 0.838433 Rb\n0.885801 0.581425 0.014689 Rb\n0.385802 0.918576 0.985311 Rb\n0.114198 0.081425 0.485311 Rb\n0.614198 0.418575 0.514689 Rb\n0.909352 0.080209 0.024197 S\n0.430982 0.869579 0.623854 S\n0.930982 0.630422 0.376146 S\n0.945052 0.386428 0.303216 S\n0.069017 0.130422 0.123854 S\n0.445052 0.113572 0.696784 S\n0.409352 0.419791 0.975803 S\n0.569017 0.369578 0.876146 S\n0.090648 0.580209 0.475803 S\n0.745911 0.832111 0.848799 S\n0.254089 0.332111 0.651201 S\n0.754088 0.167889 0.348799 S\n0.554948 0.613572 0.803216 S\n0.245911 0.667889 0.151201 S\n0.952028 0.247198 0.656920 S\n0.452028 0.252802 0.343080 S\n0.047972 0.747198 0.843080 S\n0.547971 0.752802 0.156920 S\n0.590647 0.919791 0.524197 S\n0.054948 0.886428 0.196784 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Rb",
"S"
],
"chemical_system": "Rb-S",
"density": 2.7929778419888214,
"density_atomic": 0.03554239169065436,
"volume": 787.7916670239841,
"volume_molar": 16.943543958476724,
"formula_full": "Rb8 S20",
"formula_reduced": "Rb2S5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.300472857142857,
"spacegroup": 19
},
{
"id": "jvasp-45378",
"created_at": "2022-09-04T14:36:30.857887Z",
"updated_at": "2022-09-04T14:36:30.857920Z",
"structure_string": "Ba2 Si8 O18\n1.0\n3.282380 -5.685249 -0.000000\n3.282380 5.685249 0.000000\n0.000000 0.000000 9.464062\nBa Si O\n2 8 18\ndirect\n0.333333 0.666667 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.000000 Si\n0.787517 0.699125 0.750000 Si\n0.300875 0.088391 0.750000 Si\n0.666667 0.333333 0.500000 Si\n0.787517 0.088391 0.250000 Si\n0.911609 0.699125 0.250000 Si\n0.300875 0.212483 0.250000 Si\n0.911609 0.212483 0.750000 Si\n0.894295 0.337965 0.606887 O\n0.734885 0.811721 0.250000 O\n0.076836 0.265115 0.250000 O\n0.188279 0.923164 0.250000 O\n0.076836 0.811721 0.750000 O\n0.734885 0.923164 0.750000 O\n0.188279 0.265115 0.750000 O\n0.894295 0.337965 0.893112 O\n0.894295 0.556330 0.393112 O\n0.662035 0.105705 0.106887 O\n0.894295 0.556330 0.106887 O\n0.443670 0.337965 0.106887 O\n0.662035 0.556330 0.893112 O\n0.443670 0.337965 0.393112 O\n0.662035 0.556330 0.606887 O\n0.662035 0.105705 0.393112 O\n0.443670 0.105705 0.893112 O\n0.443670 0.105705 0.606887 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 3.7013353262274573,
"density_atomic": 0.07927059367207759,
"volume": 353.2205159939753,
"volume_molar": 7.596941666555538,
"formula_full": "Ba2 Si8 O18",
"formula_reduced": "BaSi4O9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.785339419285714,
"spacegroup": 188
}
]
}