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=17",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=15",
"results": [
{
"id": "jvasp-91373",
"created_at": "2022-09-04T14:36:11.753876Z",
"updated_at": "2022-09-04T14:36:11.753887Z",
"structure_string": "Ba8 Al16 O32\n1.0\n10.496899 -0.000002 0.000000\n-5.248452 9.090581 0.000000\n0.000000 0.000000 8.957660\nBa Al O\n8 16 32\ndirect\n-0.000000 0.000000 0.250000 Ba\n0.499993 0.999985 0.750000 Ba\n0.500008 0.499993 0.250000 Ba\n0.999985 0.499993 0.250000 Ba\n0.000000 -0.000000 0.750000 Ba\n0.499993 0.500008 0.750000 Ba\n0.500007 0.000015 0.250000 Ba\n0.000015 0.500007 0.750000 Ba\n0.333333 0.666667 0.553730 Al\n0.666667 0.333333 0.053730 Al\n0.666667 0.333333 0.446270 Al\n0.333333 0.666667 0.946270 Al\n0.166667 0.833334 0.446268 Al\n0.166666 0.333333 0.446268 Al\n0.333333 0.166667 0.946268 Al\n0.666667 0.833333 0.446268 Al\n0.833335 0.666667 0.946268 Al\n0.166666 0.833333 0.053732 Al\n0.666667 0.833334 0.053732 Al\n0.333333 0.166666 0.553732 Al\n0.833334 0.166667 0.553732 Al\n0.166667 0.333333 0.053732 Al\n0.833333 0.666667 0.553732 Al\n0.833333 0.166666 0.946268 Al\n0.823600 0.823600 0.000000 O\n0.676400 0.676400 0.500000 O\n0.676400 0.000000 -0.000000 O\n0.823600 -0.000000 0.500000 O\n0.666667 0.333333 0.250000 O\n0.176400 0.176400 0.500000 O\n0.333333 0.666667 0.750000 O\n0.833336 0.666671 0.750000 O\n0.166665 0.833336 0.250000 O\n0.666671 0.833336 0.250000 O\n0.333329 0.166665 0.750000 O\n0.833336 0.166665 0.750000 O\n0.166665 0.333329 0.250000 O\n0.499999 0.323599 0.499998 O\n0.676402 0.176400 0.499998 O\n0.823600 0.500001 0.499998 O\n0.176400 0.499999 -0.000002 O\n-0.000000 0.823600 0.500000 O\n0.500002 0.823600 0.500002 O\n0.323599 0.823600 -0.000002 O\n0.676402 0.500002 0.000002 O\n0.823600 0.323599 0.000002 O\n0.176400 0.676402 0.500002 O\n0.323599 0.499999 0.500002 O\n0.499999 0.176400 0.000002 O\n0.323600 0.000000 0.500000 O\n0.323601 0.323601 0.000000 O\n0.000000 0.676400 0.000000 O\n-0.000000 0.323600 0.500000 O\n0.176400 0.000000 -0.000000 O\n0.500002 0.676402 -0.000002 O\n0.000000 0.176400 0.000000 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.9675439882433086,
"density_atomic": 0.06551501446253497,
"volume": 854.7658954120179,
"volume_molar": 9.192000962533232,
"formula_full": "Ba8 Al16 O32",
"formula_reduced": "BaAl2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6093836528571428,
"spacegroup": 182
},
{
"id": "jvasp-22034",
"created_at": "2022-09-04T14:37:34.626220Z",
"updated_at": "2022-09-04T14:37:34.626237Z",
"structure_string": "Sr8 Al16 S32\n1.0\n11.551426 -0.007091 -3.074151\n-6.721065 9.394826 -3.074151\n-0.011716 -0.022771 12.094625\nSr Al S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Sr\n0.375000 0.625000 0.250000 Sr\n0.625000 0.375000 0.750000 Sr\n0.623410 0.873410 0.746819 Sr\n0.126590 0.376590 0.753181 Sr\n0.376590 0.126590 0.253181 Sr\n0.873410 0.623410 0.246819 Sr\n0.125000 0.875000 0.750000 Sr\n0.531041 0.637495 0.999776 Al\n0.637719 0.031265 0.500225 Al\n0.362505 0.468960 0.500225 Al\n0.968735 0.362282 0.999776 Al\n0.889827 0.864677 0.999094 Al\n0.362281 0.968735 0.499776 Al\n0.637495 0.531041 0.499776 Al\n0.031265 0.637719 0.000225 Al\n0.865583 0.390734 0.500907 Al\n0.135324 0.110173 0.500907 Al\n0.609267 0.134417 0.999094 Al\n0.110173 0.135324 0.000907 Al\n0.134417 0.609267 0.499094 Al\n0.864676 0.889827 0.499094 Al\n0.468959 0.362505 0.000225 Al\n0.390733 0.865583 0.000907 Al\n0.918394 0.418465 0.835541 S\n0.417146 0.417076 0.835541 S\n0.581535 0.081606 0.664460 S\n0.645553 0.336571 0.998327 S\n0.338244 0.147227 0.501674 S\n0.661756 0.852774 0.498327 S\n0.852773 0.661756 0.998327 S\n0.354447 0.663430 0.001674 S\n0.336570 0.645553 0.498327 S\n0.147227 0.338244 0.001674 S\n0.663430 0.354448 0.501674 S\n0.582924 0.582854 0.664460 S\n0.582854 0.582924 0.164460 S\n0.081606 0.581535 0.164459 S\n0.312413 0.160602 0.001559 S\n0.159043 0.810854 0.498441 S\n0.839398 0.687588 0.498441 S\n0.189147 0.840957 0.001559 S\n0.687587 0.839399 0.998442 S\n0.840957 0.189147 0.501559 S\n0.160602 0.312413 0.501559 S\n0.418465 0.918395 0.335541 S\n0.810853 0.159043 0.998442 S\n0.081314 0.080549 0.163701 S\n0.582387 0.083151 0.163701 S\n0.083150 0.582387 0.663701 S\n0.918686 0.919451 0.836300 S\n0.417613 0.916850 0.836300 S\n0.080549 0.081314 0.663701 S\n0.417076 0.417147 0.335541 S\n0.916850 0.417613 0.336300 S\n0.919451 0.918687 0.336300 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Al",
"S"
],
"chemical_system": "Al-S-Sr",
"density": 2.7356480190688046,
"density_atomic": 0.04273639454493484,
"volume": 1310.3585502777792,
"volume_molar": 14.091363635432721,
"formula_full": "Sr8 Al16 S32",
"formula_reduced": "Sr(AlS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4589917014285714,
"spacegroup": 70
},
{
"id": "jvasp-29810",
"created_at": "2022-09-04T14:37:32.543078Z",
"updated_at": "2022-09-04T14:37:32.543086Z",
"structure_string": "Al8 H24 O24\n1.0\n8.794405 -0.087471 0.110378\n-0.051370 5.066547 0.029346\n0.114734 0.103252 9.349546\nAl H O\n8 24 24\ndirect\n0.332047 0.007640 0.487696 Al\n0.668191 0.011289 0.506502 Al\n0.839188 0.521484 0.507247 Al\n0.168941 0.503551 0.489216 Al\n0.828902 0.966659 0.009376 Al\n0.158363 0.017713 0.987647 Al\n0.329771 0.522404 0.984753 Al\n0.662813 0.459956 0.006411 Al\n0.459358 0.344693 0.203406 H\n0.541523 0.822311 0.884031 H\n0.696384 0.168596 0.795042 H\n0.401780 0.965151 0.100890 H\n0.389830 0.149424 0.819143 H\n0.789129 0.283730 0.219692 H\n0.107873 0.650137 0.814553 H\n0.013509 0.849176 0.209605 H\n0.607578 0.845913 0.182463 H\n0.080705 0.423602 0.122399 H\n0.964280 0.320729 0.885839 H\n0.811724 0.673551 0.798137 H\n0.264185 0.297919 0.278180 H\n0.613252 0.649807 0.694164 H\n0.988770 0.185420 0.380353 H\n0.484919 0.696215 0.376079 H\n0.482637 0.337267 0.615506 H\n0.199498 0.196234 0.699043 H\n0.029613 0.843317 0.611410 H\n0.596789 0.401238 0.369726 H\n0.304492 0.694963 0.697478 H\n0.891594 0.147546 0.679614 H\n0.233761 0.802749 0.274176 H\n0.791527 0.798970 0.298518 H\n0.191121 0.718791 0.872056 O\n0.984148 0.129945 0.884847 O\n0.800828 0.272760 0.114997 O\n0.823875 0.647465 0.901405 O\n0.175901 0.334638 0.097633 O\n0.315076 0.840831 0.092809 O\n0.670381 0.140967 0.897579 O\n0.514119 0.631704 0.883677 O\n0.478695 0.346349 0.099886 O\n0.004658 0.854482 0.105581 O\n0.687318 0.705394 0.618391 O\n0.822141 0.836544 0.397257 O\n0.192861 0.818798 0.373419 O\n0.808116 0.210856 0.621220 O\n0.323289 0.679663 0.593637 O\n0.693587 0.326548 0.394821 O\n0.177847 0.177596 0.596409 O\n0.490843 0.146031 0.603636 O\n0.507728 0.885290 0.380698 O\n-0.002123 0.377268 0.390909 O\n0.010589 0.651293 0.609539 O\n0.301817 0.221795 0.870094 O\n0.318464 0.324467 0.369343 O\n0.688204 0.764130 0.125238 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.4881917534454896,
"density_atomic": 0.13446782269762664,
"volume": 416.4565088997191,
"volume_molar": 4.478499494664823,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4498619,
"spacegroup": 1
},
{
"id": "jvasp-104029",
"created_at": "2022-09-04T14:36:35.343832Z",
"updated_at": "2022-09-04T14:36:35.343857Z",
"structure_string": "H32 C18 O6\n1.0\n5.516966 0.015677 -1.905404\n-1.593594 8.051214 -0.478463\n-0.050379 0.121876 9.232536\nH C O\n32 18 6\ndirect\n0.995202 0.814366 0.500717 H\n0.762384 0.048417 0.526603 H\n0.237618 0.951583 0.473399 H\n0.801034 0.350864 0.604435 H\n0.198967 0.649136 0.395567 H\n0.497044 0.747815 0.508021 H\n0.724836 0.552475 0.440085 H\n0.275165 0.447525 0.559917 H\n0.820643 0.427101 0.320170 H\n0.179358 0.572900 0.679832 H\n0.283982 0.424319 0.300471 H\n0.716019 0.575681 0.699531 H\n0.489844 0.266175 0.076258 H\n0.510158 0.733825 0.923743 H\n0.791897 0.357982 0.938695 H\n0.208104 0.642018 0.061306 H\n0.502957 0.252185 0.491981 H\n0.398676 0.383151 0.833623 H\n0.601325 0.616849 0.166379 H\n0.004800 0.185634 0.499284 H\n0.215967 0.835377 0.780943 H\n0.784035 0.164623 0.219059 H\n0.833727 0.972709 0.285107 H\n0.568040 0.062396 0.908735 H\n0.166275 0.027291 0.714894 H\n0.599593 0.110338 0.731899 H\n0.400408 0.889662 0.268102 H\n0.913634 0.955473 0.889727 H\n0.086368 0.044527 0.110275 H\n0.759622 0.859904 0.703482 H\n0.240380 0.140096 0.296519 H\n0.431961 0.937604 0.091267 H\n0.124584 0.308095 0.989448 C\n0.273726 0.929423 0.712458 C\n0.875417 0.691906 0.010554 C\n0.268195 0.110586 0.187198 C\n0.731806 0.889414 0.812804 C\n0.453284 0.993213 0.206925 C\n0.546718 0.006787 0.793077 C\n0.726276 0.070577 0.287543 C\n0.801789 0.145802 0.455239 C\n0.321090 0.570678 0.625422 C\n0.688646 0.294682 0.486979 C\n0.311356 0.705318 0.513022 C\n0.678912 0.429323 0.374579 C\n0.428245 0.425180 0.247917 C\n0.571756 0.574820 0.752085 C\n0.340973 0.275220 0.122521 C\n0.659028 0.724780 0.877481 C\n0.198213 0.854199 0.544763 C\n0.564137 0.421068 0.823402 O\n0.873099 0.679464 0.143454 O\n0.126902 0.320537 0.856547 O\n0.071654 0.676888 0.972033 O\n0.928347 0.323112 0.027968 O\n0.435864 0.578932 0.176599 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.39420005387673,
"density_atomic": 0.13650437181000072,
"volume": 410.2432710209892,
"volume_molar": 4.411683435591475,
"formula_full": "H32 C18 O6",
"formula_reduced": "H16(C3O)3",
"formula_anonymous": "A3B9C16",
"energy_above_hull": 4.695036446428571,
"spacegroup": 2
},
{
"id": "jvasp-95257",
"created_at": "2022-09-04T14:36:03.858122Z",
"updated_at": "2022-09-04T14:36:03.858151Z",
"structure_string": "V4 P4 H20 N4 O24\n1.0\n6.829536 0.000000 0.000000\n0.000000 9.207101 0.000000\n0.000000 0.000000 8.691415\nV P H N O\n4 4 20 4 24\ndirect\n0.534203 0.964358 0.480224 V\n0.465797 0.464358 0.519776 V\n0.965797 0.464358 0.480224 V\n0.034203 0.964358 0.519776 V\n0.815069 0.029010 0.192518 P\n0.184931 0.529010 0.807482 P\n0.684932 0.529010 0.192518 P\n0.315069 0.029010 0.807482 P\n0.339402 0.323112 0.225090 H\n0.660599 0.823112 0.774911 H\n0.160598 0.823112 0.225090 H\n0.777754 0.316309 0.094579 H\n0.722246 0.816309 0.094579 H\n0.277754 0.316309 0.905421 H\n0.709739 0.655332 0.702531 H\n0.839402 0.323112 0.774911 H\n0.290262 0.155332 0.297469 H\n0.222246 0.816309 0.905421 H\n0.209739 0.655332 0.297469 H\n0.840560 0.178123 0.893682 H\n0.159441 0.678123 0.106319 H\n0.659441 0.678123 0.893682 H\n0.340559 0.178123 0.106319 H\n0.625428 0.233495 0.821657 H\n0.374573 0.733495 0.178343 H\n0.874573 0.733495 0.821657 H\n0.125428 0.233495 0.178343 H\n0.790262 0.155332 0.702531 H\n0.774185 0.223503 0.797427 N\n0.225815 0.723503 0.202574 N\n0.274185 0.223503 0.202574 N\n0.725815 0.723503 0.797427 N\n0.779924 0.914694 0.061123 O\n0.875699 0.169449 0.114549 O\n0.041482 0.790775 0.548784 O\n0.958519 0.290775 0.451216 O\n0.458518 0.290775 0.548784 O\n0.124302 0.669450 0.885452 O\n0.541482 0.790775 0.451216 O\n0.279924 0.914694 0.938878 O\n0.720077 0.414694 0.061123 O\n0.220076 0.414694 0.938878 O\n0.122952 0.044893 0.712127 O\n0.980335 0.968370 0.297407 O\n0.377049 0.544893 0.712127 O\n0.622952 0.044893 0.287874 O\n0.480335 0.968370 0.702594 O\n0.519666 0.468370 0.297407 O\n0.019666 0.468370 0.702594 O\n0.290506 0.018132 0.446913 O\n0.709494 0.518132 0.553088 O\n0.209494 0.518132 0.446913 O\n0.790507 0.018132 0.553088 O\n0.624302 0.669450 0.114549 O\n0.877049 0.544893 0.287874 O\n0.375698 0.169449 0.885452 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"V",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-V",
"density": 2.3937470601155817,
"density_atomic": 0.10246686141117421,
"volume": 546.518154540577,
"volume_molar": 5.877159383104979,
"formula_full": "V4 P4 H20 N4 O24",
"formula_reduced": "VPH5NO6",
"formula_anonymous": "ABCD5E6",
"energy_above_hull": 3.4049809964285718,
"spacegroup": 29
},
{
"id": "jvasp-12810",
"created_at": "2022-09-04T14:38:29.184153Z",
"updated_at": "2022-09-04T14:38:29.184178Z",
"structure_string": "Li4 Ga20 O32\n1.0\n8.295704 0.000000 -0.000000\n-0.000000 8.295704 -0.000000\n0.000000 0.000000 8.295704\nLi Ga O\n4 20 32\ndirect\n0.625000 0.625000 0.625000 Li\n0.375000 0.125000 0.875000 Li\n0.875000 0.375000 0.125000 Li\n0.125000 0.875000 0.375000 Li\n0.253718 0.253718 0.253718 Ga\n0.003718 0.496282 0.503718 Ga\n0.496282 0.503718 0.003718 Ga\n0.503718 0.003718 0.496282 Ga\n0.753717 0.246282 0.746282 Ga\n0.246282 0.746282 0.753717 Ga\n0.746282 0.753717 0.246282 Ga\n0.996282 0.996282 0.996282 Ga\n0.614964 0.875000 0.864964 Ga\n0.125000 0.364964 0.885035 Ga\n0.635035 0.385036 0.375000 Ga\n0.364964 0.885035 0.125000 Ga\n0.885035 0.125000 0.364964 Ga\n0.114964 0.625000 0.135036 Ga\n0.385036 0.375000 0.635035 Ga\n0.864964 0.614964 0.875000 Ga\n0.135036 0.114964 0.625000 Ga\n0.625000 0.135036 0.114964 Ga\n0.375000 0.635035 0.385036 Ga\n0.875000 0.864964 0.614964 Ga\n0.387181 0.387181 0.387181 O\n0.874302 0.884358 0.380293 O\n0.130293 0.865641 0.124302 O\n0.630293 0.634358 0.875697 O\n0.865641 0.124302 0.130293 O\n0.134358 0.624302 0.369707 O\n0.124302 0.130293 0.865641 O\n0.375698 0.869707 0.365641 O\n0.380293 0.874302 0.884358 O\n0.880292 0.625698 0.115642 O\n0.619707 0.374302 0.615641 O\n0.625698 0.115642 0.880292 O\n0.615641 0.619707 0.374302 O\n0.115642 0.880292 0.625698 O\n0.112819 0.612818 0.887181 O\n0.884358 0.380293 0.874302 O\n0.374302 0.615641 0.619707 O\n0.125698 0.384358 0.119707 O\n0.384358 0.119707 0.125698 O\n0.365641 0.375698 0.869707 O\n0.369707 0.134358 0.624302 O\n0.869707 0.365641 0.375698 O\n0.119707 0.125698 0.384358 O\n0.862818 0.862818 0.862818 O\n0.634358 0.875697 0.630293 O\n0.887181 0.112819 0.612818 O\n0.612818 0.887181 0.112819 O\n0.875697 0.630293 0.634358 O\n0.637181 0.137181 0.362818 O\n0.137181 0.362818 0.637181 O\n0.624302 0.369707 0.134358 O\n0.362818 0.637181 0.137181 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 5.625897450719679,
"density_atomic": 0.09809080177192024,
"volume": 570.8996051455532,
"volume_molar": 6.139353182169539,
"formula_full": "Li4 Ga20 O32",
"formula_reduced": "LiGa5O8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 1.420719258928571,
"spacegroup": 212
},
{
"id": "jvasp-104023",
"created_at": "2022-09-04T14:36:59.562359Z",
"updated_at": "2022-09-04T14:36:59.562377Z",
"structure_string": "H36 C20\n1.0\n10.993244 0.000000 -3.445269\n0.000000 4.748458 0.000000\n0.084672 0.000000 8.444876\nH C\n36 20\ndirect\n0.544781 0.343345 0.734874 H\n0.865445 0.292454 0.591191 H\n0.134555 0.707546 0.408809 H\n0.134555 0.792454 0.908809 H\n0.865445 0.207546 0.091191 H\n0.931671 0.032626 0.739039 H\n0.068329 0.967374 0.260961 H\n0.068329 0.532626 0.760962 H\n0.879250 0.969043 0.362712 H\n0.120749 0.030958 0.637288 H\n0.120750 0.469043 0.137288 H\n0.879250 0.530958 0.862712 H\n0.945612 0.706793 0.509054 H\n0.054387 0.293208 0.490946 H\n0.054387 0.206792 0.990946 H\n0.945613 0.793208 0.009054 H\n0.756827 0.790426 0.118450 H\n0.243172 0.209574 0.881550 H\n0.931671 0.467374 0.239038 H\n0.756827 0.709574 0.618450 H\n0.243172 0.290426 0.381550 H\n0.455218 0.656655 0.265126 H\n0.455218 0.843345 0.765126 H\n0.544781 0.156655 0.234874 H\n0.543888 0.273121 0.518490 H\n0.456111 0.773121 0.981510 H\n0.543888 0.226879 0.018490 H\n0.725846 0.045783 0.835976 H\n0.456112 0.726879 0.481510 H\n0.274153 0.954218 0.164024 H\n0.274153 0.545783 0.664024 H\n0.725846 0.454218 0.335976 H\n0.692156 0.958233 0.461452 H\n0.307843 0.041768 0.538548 H\n0.307843 0.458233 0.038547 H\n0.692156 0.541768 0.961453 H\n0.252254 0.437321 0.908913 C\n0.937209 0.936948 0.490504 C\n0.874364 0.437248 0.110762 C\n0.125635 0.562752 0.889238 C\n0.125635 0.937248 0.389238 C\n0.874364 0.062752 0.610762 C\n0.747745 0.562679 0.091087 C\n0.062790 0.063053 0.509496 C\n0.252254 0.062679 0.408913 C\n0.413093 0.759953 0.349717 C\n0.685061 0.422659 0.202907 C\n0.314938 0.577341 0.797093 C\n0.314938 0.922659 0.297093 C\n0.685061 0.077341 0.702907 C\n0.586906 0.259953 0.150283 C\n0.413093 0.740048 0.849717 C\n0.586906 0.240047 0.650283 C\n0.062790 0.436947 0.009496 C\n0.747745 0.937321 0.591087 C\n0.937209 0.563053 0.990504 C\n",
"nsites": 56,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.0382685627724013,
"density_atomic": 0.126634998521557,
"volume": 442.2158222749705,
"volume_molar": 4.7555105857839575,
"formula_full": "H36 C20",
"formula_reduced": "H9C5",
"formula_anonymous": "A5B9",
"energy_above_hull": 4.701415714285714,
"spacegroup": 14
},
{
"id": "jvasp-98015",
"created_at": "2022-09-04T14:36:20.307190Z",
"updated_at": "2022-09-04T14:36:20.307205Z",
"structure_string": "Ba8 In16 S32\n1.0\n12.320625 0.000229 -3.421455\n-7.066824 10.092462 -3.421455\n-0.011783 -0.022635 12.838802\nBa In S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ba\n0.872342 0.622342 0.244683 Ba\n0.377658 0.127658 0.255316 Ba\n0.127658 0.377658 0.755316 Ba\n0.125000 0.874999 0.749999 Ba\n0.625000 0.375000 0.749999 Ba\n0.375000 0.625000 0.250000 Ba\n0.622342 0.872341 0.744683 Ba\n0.887287 0.861384 0.998763 In\n0.862620 0.388523 0.501235 In\n0.138615 0.112712 0.501236 In\n0.611476 0.137379 0.998763 In\n0.112713 0.138615 0.001236 In\n0.137379 0.611476 0.498764 In\n0.388524 0.862620 0.001236 In\n0.861384 0.887287 0.498763 In\n0.356618 0.463717 0.500132 In\n0.963585 0.356484 0.999866 In\n0.463718 0.356618 0.000133 In\n0.356485 0.963584 0.499866 In\n0.643382 0.536282 0.499867 In\n0.036415 0.643515 0.000133 In\n0.536282 0.643382 0.999866 In\n0.643515 0.036415 0.500132 In\n0.086964 0.586269 0.670842 S\n0.083878 0.084573 0.670843 S\n0.413731 0.913035 0.829156 S\n0.915426 0.916121 0.829156 S\n0.814310 0.147774 0.997587 S\n0.084574 0.083878 0.170843 S\n0.150186 0.316722 0.502412 S\n0.852226 0.185689 0.502411 S\n0.683277 0.849813 0.997587 S\n0.185690 0.852226 0.002412 S\n0.849814 0.683277 0.497587 S\n0.147774 0.814310 0.497587 S\n0.316722 0.150186 0.002412 S\n0.158235 0.346989 0.002570 S\n0.344420 0.655665 0.497430 S\n0.653010 0.841765 0.497429 S\n0.344335 0.655580 0.002570 S\n0.586269 0.086964 0.170842 S\n0.841765 0.653010 0.997429 S\n0.346989 0.158235 0.502570 S\n0.655665 0.344419 0.997429 S\n0.585140 0.085108 0.671681 S\n0.413427 0.413459 0.828318 S\n0.914892 0.414859 0.828318 S\n0.586541 0.586573 0.671681 S\n0.414859 0.914892 0.328318 S\n0.586573 0.586541 0.171681 S\n0.085108 0.585140 0.171681 S\n0.413459 0.413426 0.328318 S\n0.913036 0.413731 0.329157 S\n0.655580 0.344335 0.502569 S\n0.916121 0.915426 0.329156 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"In",
"S"
],
"chemical_system": "Ba-In-S",
"density": 4.1257158742505196,
"density_atomic": 0.03511942946382226,
"volume": 1594.5589337573817,
"volume_molar": 17.14760419500441,
"formula_full": "Ba8 In16 S32",
"formula_reduced": "Ba(InS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8662165585714283,
"spacegroup": 70
},
{
"id": "jvasp-91433",
"created_at": "2022-09-04T14:36:19.891164Z",
"updated_at": "2022-09-04T14:36:19.891181Z",
"structure_string": "As4 I4 F48\n1.0\n9.302260 -0.000000 0.000000\n0.000000 9.302260 0.000000\n0.000000 0.000000 9.302260\nAs I F\n4 4 48\ndirect\n0.000000 0.000000 0.500000 As\n0.000000 0.500000 0.000000 As\n0.500000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 I\n0.500000 0.000000 0.500000 I\n0.500000 0.500000 0.000000 I\n0.000000 0.500000 0.500000 I\n0.855789 0.561960 0.108766 F\n0.382043 0.643710 0.936211 F\n0.143710 0.936211 0.117957 F\n0.438040 0.891234 0.144211 F\n0.143710 0.563789 0.617957 F\n0.144211 0.061960 0.391234 F\n0.391234 0.144211 0.061960 F\n0.891234 0.144211 0.438040 F\n0.063789 0.882043 0.856290 F\n0.856290 0.436211 0.382043 F\n0.563789 0.617957 0.143710 F\n0.608766 0.855789 0.938040 F\n0.117957 0.356290 0.436211 F\n0.644211 0.438040 0.608766 F\n0.436211 0.382043 0.856290 F\n0.355789 0.561960 0.391234 F\n0.938040 0.608766 0.855789 F\n0.617957 0.143710 0.563789 F\n0.936211 0.382043 0.643710 F\n0.938040 0.891234 0.355789 F\n0.391234 0.355789 0.561960 F\n0.608766 0.644211 0.438040 F\n0.561960 0.108766 0.855789 F\n0.855789 0.938040 0.608766 F\n0.063789 0.617957 0.356290 F\n0.882043 0.643710 0.563789 F\n0.438040 0.608766 0.644211 F\n0.891234 0.355789 0.938040 F\n0.117957 0.143710 0.936211 F\n0.356290 0.436211 0.117957 F\n0.382043 0.856290 0.436211 F\n0.355789 0.938040 0.891234 F\n0.061960 0.391234 0.144211 F\n0.356290 0.063789 0.617957 F\n0.882043 0.856290 0.063789 F\n0.061960 0.108766 0.644211 F\n0.561960 0.391234 0.355789 F\n0.856290 0.063789 0.882043 F\n0.436211 0.117957 0.356290 F\n0.144211 0.438040 0.891234 F\n0.643710 0.563789 0.882043 F\n0.643710 0.936211 0.382043 F\n0.644211 0.061960 0.108766 F\n0.617957 0.356290 0.063789 F\n0.108766 0.855789 0.561960 F\n0.936211 0.117957 0.143710 F\n0.108766 0.644211 0.061960 F\n0.563789 0.882043 0.643710 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"As",
"I",
"F"
],
"chemical_system": "As-F-I",
"density": 3.546639598168201,
"density_atomic": 0.0695700963971654,
"volume": 804.9435447135833,
"volume_molar": 8.656220232354558,
"formula_full": "As4 I4 F48",
"formula_reduced": "AsIF12",
"formula_anonymous": "ABC12",
"energy_above_hull": 0.0,
"spacegroup": 205
},
{
"id": "jvasp-96563",
"created_at": "2022-09-04T14:35:56.733253Z",
"updated_at": "2022-09-04T14:35:56.733270Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.211596 -0.000000 0.000000\n0.000000 8.211596 0.000000\n-0.000000 -0.000000 8.211596\nLi Mg Mn O\n8 4 12 32\ndirect\n0.497337 0.997337 0.502664 Li\n0.247337 0.247337 0.247337 Li\n0.252664 0.752664 0.747337 Li\n0.747337 0.252664 0.752664 Li\n0.997337 0.502664 0.497337 Li\n0.752664 0.747337 0.252664 Li\n0.502664 0.497337 0.997337 Li\n0.002663 0.002663 0.002663 Li\n0.625000 0.625000 0.625000 Mg\n0.875000 0.375000 0.125000 Mg\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.120188 0.129812 0.625000 Mn\n0.870189 0.125000 0.379812 Mn\n0.370188 0.375000 0.620189 Mn\n0.129812 0.625000 0.120188 Mn\n0.875000 0.879812 0.629812 Mn\n0.625000 0.120188 0.129812 Mn\n0.379812 0.870189 0.125000 Mn\n0.620189 0.370188 0.375000 Mn\n0.629812 0.875000 0.879812 Mn\n0.375000 0.620189 0.370188 Mn\n0.125000 0.379812 0.870189 Mn\n0.879812 0.629812 0.875000 Mn\n0.616175 0.883826 0.116175 O\n0.357918 0.376065 0.849372 O\n0.876066 0.650629 0.642083 O\n0.623935 0.349372 0.142083 O\n0.633825 0.133825 0.366175 O\n0.849372 0.357918 0.376065 O\n0.373935 0.607918 0.599372 O\n0.116175 0.616175 0.883826 O\n0.107918 0.900629 0.626065 O\n0.349372 0.142083 0.623935 O\n0.133825 0.366175 0.633825 O\n0.642083 0.876066 0.650629 O\n0.650629 0.642083 0.876066 O\n0.883826 0.116175 0.616175 O\n0.142083 0.623935 0.349372 O\n0.626065 0.107918 0.900629 O\n0.857918 0.123935 0.150628 O\n0.900629 0.626065 0.107918 O\n0.376065 0.849372 0.357918 O\n0.383825 0.383825 0.383825 O\n0.599372 0.373935 0.607918 O\n0.400629 0.873935 0.892083 O\n0.873935 0.892083 0.400629 O\n0.150628 0.857918 0.123935 O\n0.366175 0.633825 0.133825 O\n0.099372 0.126065 0.392083 O\n0.866175 0.866175 0.866175 O\n0.392083 0.099372 0.126065 O\n0.607918 0.599372 0.373935 O\n0.126065 0.392083 0.099372 O\n0.892083 0.400629 0.873935 O\n0.123935 0.150628 0.857918 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Mn",
"O"
],
"chemical_system": "Li-Mg-Mn-O",
"density": 3.9705397695116953,
"density_atomic": 0.10113589067630249,
"volume": 553.7104545727955,
"volume_molar": 5.954504103073143,
"formula_full": "Li8 Mg4 Mn12 O32",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.714900626724138,
"spacegroup": 212
},
{
"id": "jvasp-29855",
"created_at": "2022-09-04T14:37:07.144189Z",
"updated_at": "2022-09-04T14:37:07.144227Z",
"structure_string": "Al8 H24 O24\n1.0\n8.728138 -0.000000 0.000000\n-0.000000 5.064923 0.000000\n0.000000 0.000000 9.293643\nAl H O\n8 24 24\ndirect\n0.834522 0.031515 0.513322 Al\n0.334522 0.468485 0.486678 Al\n0.165478 0.531514 0.986677 Al\n0.665478 0.968485 0.013322 Al\n0.165478 0.968485 0.486678 Al\n0.665478 0.531514 0.513322 Al\n0.834522 0.468485 0.013322 Al\n0.334522 0.031515 0.986677 Al\n0.887490 0.840812 0.189329 H\n0.387490 0.659187 0.810670 H\n0.309143 0.170500 0.695559 H\n0.809143 0.329500 0.304441 H\n0.309143 0.329500 0.195559 H\n0.690858 0.829500 0.304441 H\n0.190857 0.670500 0.695559 H\n0.612510 0.159187 0.689329 H\n0.809143 0.170500 0.804441 H\n0.690858 0.670500 0.804441 H\n0.112510 0.340812 0.310670 H\n0.190857 0.829500 0.195559 H\n0.112510 0.159187 0.810670 H\n0.612510 0.340812 0.189329 H\n0.960713 0.672925 0.389600 H\n0.539288 0.327074 0.889600 H\n0.039288 0.172926 0.110400 H\n0.539288 0.172926 0.389600 H\n0.460712 0.827074 0.610400 H\n0.460712 0.672925 0.110400 H\n0.960713 0.827074 0.889600 H\n0.887490 0.659187 0.689329 H\n0.387490 0.840812 0.310670 H\n0.039288 0.327074 0.610400 H\n0.171125 0.643632 0.592051 O\n0.196133 0.270580 0.370218 O\n0.671125 0.856367 0.407948 O\n0.171125 0.856367 0.092052 O\n0.671125 0.643632 0.907948 O\n0.828876 0.356367 0.407948 O\n0.328876 0.143632 0.592051 O\n0.303867 0.729419 0.870218 O\n0.803867 0.770580 0.129782 O\n0.696133 0.229419 0.629782 O\n0.696133 0.270580 0.129782 O\n0.016744 0.135841 0.612410 O\n0.303867 0.770580 0.370218 O\n0.803867 0.729419 0.629782 O\n0.983256 0.635840 0.887589 O\n0.483256 0.864159 0.112410 O\n0.516744 0.364159 0.387590 O\n0.016744 0.364159 0.112410 O\n0.516744 0.135841 0.887589 O\n0.983256 0.864159 0.387590 O\n0.483256 0.635840 0.612410 O\n0.328876 0.356367 0.092052 O\n0.196133 0.229419 0.870218 O\n0.828876 0.143632 0.907948 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.5221624941140983,
"density_atomic": 0.13630368262554743,
"volume": 410.8473000971135,
"volume_molar": 4.418179057233535,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4484419000000006,
"spacegroup": 61
},
{
"id": "jvasp-97906",
"created_at": "2022-09-04T14:36:04.141376Z",
"updated_at": "2022-09-04T14:36:04.141404Z",
"structure_string": "H28 N4 O24\n1.0\n8.886337 0.000000 0.182031\n0.000000 16.503871 0.000000\n0.039583 0.000000 3.246052\nH N O\n28 4 24\ndirect\n0.633084 0.708065 0.122458 H\n0.512118 0.347983 0.151986 H\n0.805932 0.626336 0.008648 H\n0.976872 0.645410 0.205922 H\n0.023128 0.145410 0.294077 H\n0.194068 0.126336 0.491351 H\n0.487882 0.847983 0.348013 H\n0.429775 0.942477 0.192249 H\n0.423706 0.534337 0.417877 H\n0.112235 0.523680 0.555318 H\n-0.041542 0.553971 -0.063094 H\n0.887765 0.023680 0.944681 H\n0.041542 0.053971 0.563094 H\n0.576295 0.034337 0.082122 H\n0.570225 0.442477 0.307750 H\n0.421428 0.065238 0.249936 H\n0.105224 0.877665 -0.146289 H\n0.301546 0.873310 0.428573 H\n-0.105224 0.377665 0.646289 H\n0.698454 0.373310 0.071426 H\n0.578572 0.565238 0.250063 H\n0.566926 0.654745 0.761334 H\n0.087886 0.457688 -0.097917 H\n0.912115 0.957688 0.597916 H\n0.366916 0.208065 0.377541 H\n0.122268 0.800492 0.564083 H\n0.877732 0.300492 0.935915 H\n0.433074 0.154745 0.738665 H\n0.244649 0.334518 0.192826 N\n0.242499 0.660060 0.443723 N\n0.755351 0.834518 0.307173 N\n0.757501 0.160060 0.056277 N\n0.637033 0.653105 -0.012303 O\n0.399607 0.880994 0.249536 O\n0.532844 0.523109 0.434206 O\n0.032488 0.495994 0.724431 O\n0.097438 0.102952 0.379107 O\n0.967512 -0.004006 0.775568 O\n0.467156 0.023109 0.065793 O\n0.362967 0.153105 0.512302 O\n0.143391 0.859329 0.583442 O\n0.856609 0.359329 0.916557 O\n0.246616 0.408798 0.095436 O\n0.367279 0.292802 0.113130 O\n0.751128 0.086103 0.178626 O\n0.753384 0.908798 0.404563 O\n0.133593 0.300274 0.358731 O\n0.354502 0.695591 0.577352 O\n0.645498 0.195591 0.922646 O\n0.866407 0.800274 0.141268 O\n0.115384 0.697121 0.422961 O\n0.884616 0.197121 0.077039 O\n0.632721 0.792802 0.386869 O\n0.902562 0.602952 0.120893 O\n0.248872 0.586103 0.321373 O\n0.600393 0.380995 0.250463 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.6336429212456958,
"density_atomic": 0.11766097719029961,
"volume": 475.94369294951633,
"volume_molar": 5.118214129957513,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy_above_hull": 3.2638653035714285,
"spacegroup": 4
}
]
}