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=4629",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4627",
"results": [
{
"id": "jvasp-98483",
"created_at": "2022-09-04T14:35:57.965711Z",
"updated_at": "2022-09-04T14:35:57.965723Z",
"structure_string": "Sm12 Si8 Cl4 O32\n1.0\n6.295936 0.000000 0.000000\n-0.000000 7.045851 0.000000\n0.000000 0.000000 18.065009\nSm Si Cl O\n12 8 4 32\ndirect\n0.116324 0.200479 0.250000 Sm\n0.873525 0.481560 0.408401 Sm\n0.373524 0.018439 0.591599 Sm\n0.626476 0.981560 0.091599 Sm\n0.126476 0.518439 0.908401 Sm\n0.126476 0.518439 0.591599 Sm\n0.616324 0.299521 0.750000 Sm\n0.373524 0.018439 0.908401 Sm\n0.873525 0.481560 0.091599 Sm\n0.883677 0.799521 0.750000 Sm\n0.383676 0.700479 0.250000 Sm\n0.626476 0.981560 0.408401 Sm\n0.377963 0.472461 0.099584 Si\n0.877963 0.027539 0.900416 Si\n0.122037 0.972461 0.400416 Si\n0.622038 0.527539 0.599584 Si\n0.377963 0.472461 0.400416 Si\n0.877963 0.027539 0.599584 Si\n0.622038 0.527539 0.900416 Si\n0.122037 0.972461 0.099584 Si\n0.756339 0.446542 0.250000 Cl\n0.743662 0.946542 0.250000 Cl\n0.243662 0.553458 0.750000 Cl\n0.256338 0.053458 0.750000 Cl\n0.029415 0.840305 0.881500 O\n0.970585 0.159694 0.381500 O\n0.470585 0.340306 0.618500 O\n0.529416 0.659694 0.118500 O\n0.213714 0.485679 0.469660 O\n0.470585 0.340306 0.881500 O\n0.713714 0.014321 0.530340 O\n0.286287 0.985679 0.030340 O\n0.786287 0.514321 0.969660 O\n0.786287 0.514321 0.530340 O\n0.286287 0.985679 0.469660 O\n0.713714 0.014321 0.969660 O\n0.213714 0.485679 0.030340 O\n0.221711 0.462084 0.325374 O\n0.721711 0.037916 0.674626 O\n0.278289 0.962084 0.174626 O\n0.778290 0.537916 0.825374 O\n0.529416 0.659694 0.381500 O\n0.778290 0.537916 0.674626 O\n0.721711 0.037916 0.825374 O\n0.221711 0.462084 0.174626 O\n0.549386 0.300368 0.404501 O\n0.049386 0.199632 0.595500 O\n0.950615 0.800367 0.095499 O\n0.450615 0.699632 0.904501 O\n0.450615 0.699632 0.595500 O\n0.950615 0.800367 0.404501 O\n0.049386 0.199632 0.904501 O\n0.549386 0.300368 0.095499 O\n0.970585 0.159694 0.118500 O\n0.278289 0.962084 0.325374 O\n0.029415 0.840305 0.618500 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sm",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Sm",
"density": 5.559105746597366,
"density_atomic": 0.06988051311858547,
"volume": 801.3678993021905,
"volume_molar": 8.617768375255887,
"formula_full": "Sm12 Si8 Cl4 O32",
"formula_reduced": "Sm3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.4270811351785717,
"spacegroup": 62
},
{
"id": "jvasp-97650",
"created_at": "2022-09-04T14:36:20.961294Z",
"updated_at": "2022-09-04T14:36:20.961321Z",
"structure_string": "H28 N4 O24\n1.0\n9.596275 0.000066 -0.014855\n0.001798 14.252735 -0.018568\n0.005491 0.003187 3.341468\nH N O\n28 4 24\ndirect\n0.497099 0.675721 0.027089 H\n0.737602 0.453661 0.834613 H\n0.689799 0.346758 0.867550 H\n0.658936 0.627559 0.998938 H\n0.874359 0.585161 0.915979 H\n0.809993 0.662084 0.620656 H\n0.127182 0.085184 0.583728 H\n0.191556 0.162062 0.879380 H\n0.342534 0.127619 0.500973 H\n0.311678 0.846715 0.632455 H\n0.131309 0.867709 0.261802 H\n0.263850 0.953621 0.665656 H\n0.566172 0.440758 0.273858 H\n0.410523 0.460950 0.404721 H\n0.870151 0.367782 0.238216 H\n0.019255 0.499980 0.353466 H\n0.894382 0.045012 0.489630 H\n-0.017808 -0.000074 0.146370 H\n0.590993 -0.039066 0.095439 H\n0.435377 0.940767 0.226487 H\n0.469626 0.071539 0.221654 H\n0.504327 0.175831 0.472951 H\n0.959863 0.821286 0.240857 H\n0.087794 0.792004 0.908215 H\n0.913714 0.292093 0.591581 H\n0.041608 0.321356 0.258838 H\n0.531904 0.571508 0.278531 H\n0.107149 0.544920 0.010221 H\n0.265011 0.337324 0.113295 N\n0.255707 0.675642 0.795403 N\n0.736466 0.837254 0.386569 N\n0.745760 0.175755 0.704265 N\n0.569732 0.638686 0.171615 O\n0.273735 0.900902 0.478522 O\n0.508405 0.482778 0.440608 O\n0.011435 0.527081 0.086192 O\n0.213767 0.103616 0.732922 O\n-0.009925 0.027137 0.413502 O\n0.493102 -0.017243 0.059642 O\n0.431754 0.138737 0.328402 O\n0.052432 0.846064 0.078708 O\n0.949055 0.346142 0.421206 O\n0.248509 0.411232 0.315758 O\n0.376588 0.314037 -0.042530 O\n0.723804 0.090850 0.631833 O\n0.752978 0.911187 0.184543 O\n0.155009 0.282160 0.068171 O\n0.351969 0.736859 0.859019 O\n0.649465 0.236972 0.640962 O\n0.846474 0.782046 0.431280 O\n0.137950 0.702924 0.659384 O\n0.863517 0.203026 0.840258 O\n0.624894 0.814009 0.542303 O\n0.787773 0.603634 0.766927 O\n0.277671 0.590745 0.867768 O\n0.727738 0.400949 0.021619 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.701268518395662,
"density_atomic": 0.1225316216501521,
"volume": 457.02488260450184,
"volume_molar": 4.914764596190688,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy_above_hull": 3.2639910178571427,
"spacegroup": 4
},
{
"id": "jvasp-87337",
"created_at": "2022-09-04T14:36:08.994049Z",
"updated_at": "2022-09-04T14:36:08.994068Z",
"structure_string": "Fe24 O32\n1.0\n8.144400 -0.000000 0.000000\n-0.000000 8.144400 0.000000\n-0.000000 -0.000000 8.144400\nFe O\n24 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.375000 0.375000 0.875000 Fe\n0.625000 0.625000 0.125000 Fe\n0.875000 0.375000 0.375000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.875000 0.875000 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.750000 0.750000 Fe\n0.500000 0.250000 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.375000 0.875000 0.375000 Fe\n0.750000 0.500000 0.750000 Fe\n0.250000 0.500000 0.250000 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.250000 0.000000 0.750000 Fe\n0.750000 0.000000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Fe\n0.750000 0.750000 0.500000 Fe\n0.000000 0.250000 0.750000 Fe\n0.511548 0.511548 0.738452 O\n0.988452 0.988452 0.261548 O\n0.988452 0.261548 0.988452 O\n0.011548 0.738452 0.011548 O\n0.011548 0.011548 0.738452 O\n0.511548 0.738452 0.511548 O\n0.738452 0.011548 0.011548 O\n0.761548 0.261548 0.761548 O\n0.238452 0.738452 0.238452 O\n0.261548 0.488452 0.488452 O\n0.738452 0.511548 0.511548 O\n0.261548 0.988452 0.988452 O\n0.488452 0.488452 0.261548 O\n0.488452 0.261548 0.488452 O\n0.738452 0.238452 0.238452 O\n0.511548 0.011548 0.238452 O\n0.761548 0.988452 0.488452 O\n0.238452 0.011548 0.511548 O\n0.488452 0.761548 0.988452 O\n0.511548 0.238452 0.011548 O\n0.988452 0.488452 0.761548 O\n0.011548 0.511548 0.238452 O\n0.238452 0.511548 0.011548 O\n0.761548 0.488452 0.988452 O\n0.011548 0.238452 0.511548 O\n0.988452 0.761548 0.488452 O\n0.761548 0.761548 0.261548 O\n0.488452 0.988452 0.761548 O\n0.738452 0.738452 0.738452 O\n0.261548 0.261548 0.261548 O\n0.261548 0.761548 0.761548 O\n0.238452 0.238452 0.738452 O\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.693429502259786,
"density_atomic": 0.10365988943723574,
"volume": 540.2282435763838,
"volume_molar": 5.809518795258123,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.058198642857142,
"spacegroup": 227
},
{
"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-98768",
"created_at": "2022-09-04T14:36:21.174567Z",
"updated_at": "2022-09-04T14:36:21.174586Z",
"structure_string": "Sr12 Mg4 Si8 O32\n1.0\n5.484179 0.000000 0.000000\n0.000000 9.470293 0.068233\n0.000000 0.099437 13.945488\nSr Mg Si O\n12 4 8 32\ndirect\n0.694246 0.250236 0.250049 Sr\n0.267839 0.423087 0.912251 Sr\n0.767839 0.576913 0.587749 Sr\n0.194246 0.749764 0.249951 Sr\n0.232161 0.423087 0.412251 Sr\n0.305754 0.749764 0.749951 Sr\n0.732149 0.923144 0.412118 Sr\n0.232149 0.076856 0.087882 Sr\n0.805754 0.250236 0.750049 Sr\n0.767851 0.923144 0.912118 Sr\n0.732161 0.576913 0.087749 Sr\n0.267851 0.076856 0.587882 Sr\n0.749992 0.249973 0.500043 Mg\n0.250008 0.750027 0.499957 Mg\n0.249992 0.750027 0.999957 Mg\n0.750008 0.249973 0.000043 Mg\n0.262479 0.410243 0.634947 Si\n0.762479 0.589757 0.865053 Si\n0.237563 0.089823 0.365115 Si\n0.237521 0.410243 0.134947 Si\n0.737563 0.910177 0.134885 Si\n0.262437 0.089823 0.865115 Si\n0.737522 0.589757 0.365053 Si\n0.762437 0.910177 0.634885 Si\n0.481755 0.676131 0.385381 O\n0.784251 0.066143 0.580632 O\n0.284251 0.933857 0.919368 O\n0.518245 0.323869 0.614619 O\n0.018245 0.676131 0.885381 O\n0.542379 0.673881 0.923552 O\n0.481707 0.823833 0.114603 O\n0.981755 0.323869 0.114619 O\n0.174459 0.077076 0.754950 O\n0.715749 0.066143 0.080632 O\n0.518294 0.176167 0.885397 O\n0.042379 0.326119 0.576449 O\n0.957489 0.826052 0.076281 O\n0.215780 0.566172 0.080622 O\n0.457489 0.173948 0.423719 O\n0.215749 0.933857 0.419368 O\n0.981707 0.176167 0.385397 O\n0.284220 0.566172 0.580622 O\n0.825131 0.576806 0.254859 O\n0.042511 0.173948 0.923719 O\n0.674459 0.922924 0.745050 O\n0.715780 0.433828 0.419378 O\n0.825541 0.922924 0.245050 O\n0.174870 0.423194 0.745141 O\n0.018293 0.823833 0.614603 O\n0.542512 0.826052 0.576281 O\n0.674870 0.576806 0.754859 O\n0.325130 0.423194 0.245141 O\n0.784220 0.433828 0.919378 O\n0.325541 0.077076 0.254950 O\n0.457621 0.326119 0.076448 O\n0.957622 0.673881 0.423551 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Sr",
"density": 4.322637695784885,
"density_atomic": 0.07732173413194884,
"volume": 724.2465605393239,
"volume_molar": 7.788419165202984,
"formula_full": "Sr12 Mg4 Si8 O32",
"formula_reduced": "Sr3Mg(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.799451655714286,
"spacegroup": 15
},
{
"id": "jvasp-98194",
"created_at": "2022-09-04T14:36:08.865199Z",
"updated_at": "2022-09-04T14:36:08.865226Z",
"structure_string": "K4 Na4 Li8 S8 O32\n1.0\n4.932380 0.000000 0.000000\n0.000000 7.736613 0.000000\n0.000000 0.000000 18.826173\nK Na Li S O\n4 4 8 8 32\ndirect\n0.003170 0.052133 0.071818 K\n-0.003170 0.552133 0.428182 K\n0.496830 0.947867 0.571818 K\n0.503170 0.447867 0.928182 K\n0.516781 0.249012 0.725718 Na\n0.483219 0.749012 0.774282 Na\n0.983219 0.750987 0.225718 Na\n0.016781 0.250988 0.274282 Na\n0.010728 0.749363 0.908528 Li\n0.489272 0.250636 0.408528 Li\n0.961812 0.606142 0.637929 Li\n0.538188 0.393858 0.137929 Li\n0.038188 0.106142 0.862070 Li\n0.461812 0.893858 0.362070 Li\n0.989272 0.249363 0.591472 Li\n0.510728 0.750636 0.091472 Li\n0.512908 0.953430 0.942485 S\n0.012908 0.546569 0.057515 S\n0.032343 0.969354 0.708707 S\n0.532343 0.530645 0.291293 S\n0.967657 0.469354 0.791293 S\n0.487092 0.453431 0.557515 S\n0.987092 0.046569 0.442485 S\n0.467657 0.030646 0.208707 S\n0.850704 0.472654 0.718495 O\n0.230530 0.531128 0.289235 O\n0.690295 0.033583 0.425458 O\n0.149296 0.972654 0.781505 O\n0.649296 0.527345 0.218495 O\n0.730530 0.968872 0.710765 O\n0.350704 0.027346 0.281505 O\n0.769470 0.031128 0.210765 O\n0.269470 0.468872 0.789235 O\n0.634190 0.688813 0.328357 O\n0.809705 0.966417 0.925458 O\n0.309705 0.533583 0.074542 O\n0.516246 0.430908 0.479422 O\n0.016246 0.069092 0.520577 O\n0.483754 0.930908 0.020577 O\n0.983754 0.569092 0.979422 O\n0.629028 0.613983 0.579496 O\n0.129028 0.886016 0.420504 O\n0.370972 0.113983 0.920504 O\n0.190295 0.466417 0.574542 O\n0.870972 0.386017 0.079496 O\n0.102485 0.198921 0.404684 O\n0.397515 0.801079 0.904684 O\n0.897515 0.698921 0.095315 O\n0.630615 0.374584 0.330100 O\n0.130615 0.125415 0.669900 O\n0.369385 0.874584 0.169900 O\n0.865810 0.311187 0.828357 O\n0.365810 0.188813 0.171643 O\n0.134190 0.811187 0.671642 O\n0.602485 0.301079 0.595315 O\n0.869385 0.625415 0.830100 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"Na",
"Li",
"S",
"O"
],
"chemical_system": "K-Li-Na-O-S",
"density": 2.478727544982546,
"density_atomic": 0.07795044171256747,
"volume": 718.4051657653591,
"volume_molar": 7.7256018409823675,
"formula_full": "K4 Na4 Li8 S8 O32",
"formula_reduced": "KNaLi2(SO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 1.8714546428571428,
"spacegroup": 19
},
{
"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-29851",
"created_at": "2022-09-04T14:37:09.946013Z",
"updated_at": "2022-09-04T14:37:09.946034Z",
"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.534815290243726,
"density_atomic": 0.13698746993584296,
"volume": 408.7965127484081,
"volume_molar": 4.396125253514372,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.452403328571429,
"spacegroup": 1
},
{
"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-22917",
"created_at": "2022-09-04T14:37:30.254010Z",
"updated_at": "2022-09-04T14:37:30.254038Z",
"structure_string": "Na16 Al16 As24\n1.0\n0.000000 13.182493 -0.014771\n6.765634 0.000000 0.000000\n0.000000 -0.067750 -14.458792\nNa Al As\n16 16 24\ndirect\n0.862885 0.055808 0.988306 Na\n0.567141 0.394400 0.418516 Na\n0.432859 0.894400 0.081484 Na\n0.432859 0.605599 0.581484 Na\n0.567141 0.105600 0.918515 Na\n0.914021 0.551733 0.894279 Na\n0.914021 0.948266 0.394279 Na\n0.085978 0.448266 0.105721 Na\n0.085978 0.051733 0.605721 Na\n0.651166 0.587816 0.979292 Na\n0.651166 0.912183 0.479292 Na\n0.348834 0.412183 0.020708 Na\n0.862885 0.444192 0.488306 Na\n0.137115 0.944192 0.011694 Na\n0.137115 0.555807 0.511693 Na\n0.348834 0.087817 0.520708 Na\n0.811488 0.739257 0.670878 Al\n0.411902 0.261881 0.259259 Al\n0.588097 0.761881 0.240741 Al\n0.588097 0.738119 0.740740 Al\n0.411902 0.238119 0.759259 Al\n0.811488 0.760742 0.170878 Al\n0.188511 0.239257 0.829122 Al\n0.188511 0.260743 0.329122 Al\n0.093222 0.792162 0.269888 Al\n0.093222 0.707837 0.769888 Al\n0.906778 0.207837 0.730112 Al\n0.316397 0.783762 0.336458 Al\n0.683603 0.283762 0.163542 Al\n0.683603 0.216237 0.663542 Al\n0.316397 0.716237 0.836458 Al\n0.906778 0.292163 0.230112 Al\n0.747028 0.661569 0.329550 As\n0.747028 0.838430 0.829549 As\n0.252972 0.338430 0.670450 As\n0.479812 0.531841 0.844475 As\n0.479812 0.968158 0.344475 As\n0.520188 0.468158 0.155524 As\n0.252972 0.161569 0.170450 As\n0.251093 0.783212 0.174730 As\n0.748906 0.283213 0.325270 As\n0.520188 0.031842 0.655524 As\n0.340061 0.446664 0.397158 As\n0.160756 0.950048 0.414869 As\n0.659939 0.553335 0.602842 As\n0.340061 0.053335 0.897158 As\n0.839244 0.450049 0.085131 As\n0.839244 0.049951 0.585131 As\n0.160756 0.549951 0.914869 As\n0.032679 0.467259 0.328571 As\n0.967321 0.967258 0.171429 As\n0.967321 0.532741 0.671429 As\n0.032679 0.032741 0.828571 As\n0.748906 0.216787 0.825270 As\n0.659939 0.946664 0.102842 As\n0.251093 0.716787 0.674730 As\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Al",
"As"
],
"chemical_system": "Al-As-Na",
"density": 3.3449601787399783,
"density_atomic": 0.04342578593391879,
"volume": 1289.5563959444614,
"volume_molar": 13.867660954171143,
"formula_full": "Na16 Al16 As24",
"formula_reduced": "Na2Al2As3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.3725555500000004,
"spacegroup": 14
},
{
"id": "jvasp-22032",
"created_at": "2022-09-04T14:37:32.337558Z",
"updated_at": "2022-09-04T14:37:32.337583Z",
"structure_string": "Ca8 Al16 S32\n1.0\n11.300830 0.036544 -3.105786\n-6.531989 9.221887 -3.105786\n-0.027403 -0.053201 11.735959\nCa Al S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622976 0.872976 0.745951 Ca\n0.127025 0.377025 0.754049 Ca\n0.377025 0.127024 0.254049 Ca\n0.872975 0.622975 0.245950 Ca\n0.125000 0.875000 0.750000 Ca\n0.530445 0.638485 0.999800 Al\n0.638685 0.030644 0.500200 Al\n0.361515 0.469555 0.500200 Al\n0.969356 0.361315 0.999800 Al\n0.887611 0.864776 0.998899 Al\n0.361315 0.969356 0.499800 Al\n0.638485 0.530445 0.499800 Al\n0.030645 0.638685 0.000200 Al\n0.865877 0.388711 0.501100 Al\n0.135224 0.112389 0.501101 Al\n0.611289 0.134123 0.998899 Al\n0.112389 0.135224 0.001100 Al\n0.134124 0.611289 0.498899 Al\n0.864776 0.887611 0.498899 Al\n0.469555 0.361515 0.000200 Al\n0.388712 0.865877 0.001100 Al\n0.915455 0.415197 0.828839 S\n0.413385 0.413642 0.828839 S\n0.584803 0.084545 0.671161 S\n0.652515 0.340773 0.997787 S\n0.342988 0.154729 0.502213 S\n0.657012 0.845271 0.497786 S\n0.845271 0.657012 0.997786 S\n0.347485 0.659227 0.002213 S\n0.340774 0.652515 0.497787 S\n0.154729 0.342988 0.002213 S\n0.659227 0.347485 0.502213 S\n0.586358 0.586616 0.671161 S\n0.586616 0.586358 0.171160 S\n0.084545 0.584803 0.171161 S\n0.316353 0.155773 0.001831 S\n0.153941 0.814523 0.498169 S\n0.844227 0.683647 0.498169 S\n0.185478 0.846059 0.001831 S\n0.683647 0.844227 0.998169 S\n0.846059 0.185477 0.501830 S\n0.155773 0.316353 0.501831 S\n0.415197 0.915455 0.328839 S\n0.814522 0.153941 0.998169 S\n0.084145 0.083535 0.169924 S\n0.585779 0.086389 0.169923 S\n0.086389 0.585779 0.669924 S\n0.915855 0.916465 0.830076 S\n0.414221 0.913611 0.830076 S\n0.083535 0.084145 0.669924 S\n0.413642 0.413384 0.328839 S\n0.913611 0.414221 0.330076 S\n0.916465 0.915855 0.330076 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Al",
"S"
],
"chemical_system": "Al-Ca-S",
"density": 2.4163573752979923,
"density_atomic": 0.04582141976177602,
"volume": 1222.1358546099634,
"volume_molar": 13.142632400543027,
"formula_full": "Ca8 Al16 S32",
"formula_reduced": "Ca(AlS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4873665742857145,
"spacegroup": 70
},
{
"id": "jvasp-22033",
"created_at": "2022-09-04T14:37:32.957517Z",
"updated_at": "2022-09-04T14:37:32.957541Z",
"structure_string": "Ca8 Ga16 S32\n1.0\n11.341124 0.015419 -3.149712\n-6.541787 9.264252 -3.149712\n-0.014293 -0.027637 11.761278\nCa Ga S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622711 0.872711 0.745425 Ca\n0.127288 0.377288 0.754575 Ca\n0.377288 0.127288 0.254575 Ca\n0.872711 0.622712 0.245425 Ca\n0.886295 0.863063 0.998830 Ga\n0.531823 0.641004 0.999655 Ga\n0.358995 0.468177 0.500345 Ga\n0.641349 0.032168 0.500345 Ga\n0.468177 0.358995 0.000345 Ga\n0.358650 0.967832 0.499655 Ga\n0.641004 0.531823 0.499655 Ga\n0.032168 0.641349 0.000345 Ga\n0.387466 0.864234 0.001170 Ga\n0.863063 0.886296 0.498830 Ga\n0.135766 0.612534 0.498830 Ga\n0.113704 0.136936 0.001170 Ga\n0.612534 0.135766 0.998830 Ga\n0.136936 0.113704 0.501170 Ga\n0.967832 0.358650 0.999655 Ga\n0.864233 0.387466 0.501170 Ga\n0.087672 0.587345 0.672284 S\n0.084612 0.084939 0.672284 S\n0.412655 0.912328 0.827716 S\n0.915060 0.915387 0.827716 S\n0.815512 0.149330 0.997496 S\n0.084939 0.084612 0.172284 S\n0.151835 0.318016 0.502505 S\n0.850669 0.184488 0.502505 S\n0.681983 0.848165 0.997496 S\n0.184488 0.850670 0.002505 S\n0.848165 0.681983 0.497496 S\n0.149330 0.815512 0.497495 S\n0.318016 0.151835 0.002505 S\n0.159484 0.346509 0.002673 S\n0.343837 0.656811 0.497328 S\n0.653490 0.840516 0.497328 S\n0.343188 0.656162 0.002673 S\n0.587345 0.087672 0.172284 S\n0.840516 0.653490 0.997328 S\n0.346509 0.159484 0.502673 S\n0.656811 0.343837 0.997328 S\n0.585511 0.085177 0.673360 S\n0.411818 0.412150 0.826641 S\n0.914822 0.414489 0.826641 S\n0.587849 0.588182 0.673360 S\n0.414489 0.914822 0.326641 S\n0.588182 0.587849 0.173360 S\n0.085177 0.585511 0.173359 S\n0.412150 0.411818 0.326641 S\n0.912328 0.412655 0.327716 S\n0.656162 0.343189 0.502673 S\n0.915387 0.915060 0.327716 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"S"
],
"chemical_system": "Ca-Ga-S",
"density": 3.310859338095854,
"density_atomic": 0.04534648547106016,
"volume": 1234.9358372158488,
"volume_molar": 13.28028114514694,
"formula_full": "Ca8 Ga16 S32",
"formula_reduced": "Ca(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8458850099999999,
"spacegroup": 70
}
]
}