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=4583",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4581",
"results": [
{
"id": "jvasp-98078",
"created_at": "2022-09-04T14:36:12.825448Z",
"updated_at": "2022-09-04T14:36:12.825471Z",
"structure_string": "Nb4 Tl4 B8 O24\n1.0\n7.431766 0.000000 0.000000\n0.000000 7.823110 0.000000\n0.000000 0.000000 9.460907\nNb Tl B O\n4 4 8 24\ndirect\n0.237931 0.845166 0.865577 Nb\n0.737931 0.654834 0.365577 Nb\n0.762070 0.154834 0.365577 Nb\n0.262070 0.345166 0.865577 Nb\n0.254916 -0.002056 0.257831 Tl\n0.754916 0.502056 0.757831 Tl\n0.745084 0.002056 0.757831 Tl\n0.245084 0.497944 0.257831 Tl\n0.592942 0.232719 0.075695 B\n0.922916 0.291200 0.078887 B\n0.077085 0.708800 0.578887 B\n0.577085 0.791200 0.078887 B\n0.907059 0.732719 0.075695 B\n0.092942 0.267281 0.575695 B\n0.422915 0.208800 0.578887 B\n0.407059 0.767281 0.575695 B\n0.947047 0.231410 0.213039 O\n0.245985 0.714410 0.511627 O\n0.563570 0.724947 0.511471 O\n0.754015 0.285590 0.011627 O\n0.552954 0.731410 0.213039 O\n0.317947 0.573066 0.864220 O\n0.817947 0.926934 0.364219 O\n0.182054 0.073066 0.864220 O\n0.936431 0.224947 0.511471 O\n0.940282 0.635689 0.502856 O\n0.407937 0.856968 0.698998 O\n0.592064 0.143032 0.198998 O\n0.447047 0.268590 0.713039 O\n0.436431 0.275053 0.011471 O\n0.745986 0.785590 0.011627 O\n0.052953 0.768590 0.713039 O\n0.059719 0.364311 0.002856 O\n0.254015 0.214410 0.511627 O\n0.559719 0.135689 0.502856 O\n0.092064 0.356968 0.698998 O\n0.682054 0.426934 0.364219 O\n0.440282 0.864311 0.002856 O\n0.063570 0.775053 0.011471 O\n0.907937 0.643032 0.198998 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"B",
"O"
],
"chemical_system": "B-Nb-O-Tl",
"density": 5.010219398778373,
"density_atomic": 0.07272031546927893,
"volume": 550.052619297261,
"volume_molar": 8.281235747036996,
"formula_full": "Nb4 Tl4 B8 O24",
"formula_reduced": "NbTl(BO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.144773816666667,
"spacegroup": 33
},
{
"id": "jvasp-95153",
"created_at": "2022-09-04T14:36:35.861884Z",
"updated_at": "2022-09-04T14:36:35.861901Z",
"structure_string": "H16 S4 O20\n1.0\n6.672251 0.000000 -1.037207\n0.000000 7.326861 0.000000\n1.085710 0.000000 7.574319\nH S O\n16 4 20\ndirect\n0.407580 0.166470 0.731673 H\n0.786221 0.092488 0.235277 H\n0.921593 0.163233 0.411437 H\n0.078407 0.663233 0.088562 H\n0.219315 0.812362 0.190672 H\n0.213779 0.592488 0.264723 H\n0.213779 0.907512 0.764723 H\n0.780685 0.312362 0.309328 H\n0.078407 0.836767 0.588562 H\n0.786221 0.407512 0.735277 H\n0.780685 0.187638 0.809328 H\n0.921593 0.336767 0.911437 H\n0.407580 0.333530 0.231673 H\n0.592420 0.833530 0.268327 H\n0.592420 0.666470 0.768327 H\n0.219315 0.687638 0.690672 H\n0.753987 0.653355 0.430908 S\n0.246012 0.153355 0.069092 S\n0.246012 0.346645 0.569092 S\n0.753987 0.846645 0.930908 S\n0.205638 0.824751 0.660131 O\n0.794362 0.324751 0.839869 O\n0.080451 0.280977 0.058469 O\n0.919549 0.780976 0.441531 O\n0.919549 0.719023 0.941531 O\n0.080451 0.219023 0.558469 O\n0.435616 0.266709 0.118975 O\n0.564383 0.766709 0.381025 O\n0.564383 0.733291 0.881025 O\n0.435616 0.233291 0.618975 O\n0.784235 0.517617 0.293132 O\n0.784235 0.982383 0.793132 O\n0.215765 0.482383 0.706868 O\n0.298059 0.430382 0.401272 O\n0.701941 0.930382 0.098728 O\n0.701941 0.569618 0.598728 O\n0.298059 0.069618 0.901272 O\n0.205638 0.675249 0.160131 O\n0.215765 0.017617 0.206868 O\n0.794362 0.175249 0.339869 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"S",
"O"
],
"chemical_system": "H-O-S",
"density": 2.0371036783293976,
"density_atomic": 0.10567083965454178,
"volume": 378.53394683687253,
"volume_molar": 5.698961775725008,
"formula_full": "H16 S4 O20",
"formula_reduced": "H4SO5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 2.7928347500000004,
"spacegroup": 14
},
{
"id": "jvasp-98614",
"created_at": "2022-09-04T14:36:15.941607Z",
"updated_at": "2022-09-04T14:36:15.941623Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.950955 0.000000 0.000000\n0.000000 8.199109 0.000000\n0.000000 0.000000 11.364242\nLi Al Si H O\n4 4 4 8 20\ndirect\n-0.083921 0.019121 0.593901 Li\n-0.083921 0.480880 0.093901 Li\n0.416079 -0.019121 0.406099 Li\n0.416079 0.519121 0.906099 Li\n0.450138 0.658605 0.288726 Al\n-0.049862 0.158604 0.211274 Al\n0.450138 0.841396 0.788726 Al\n-0.049862 0.341396 0.711274 Al\n0.858754 0.693681 0.721751 Si\n0.358755 0.306319 0.278249 Si\n0.358755 0.193681 0.778249 Si\n0.858754 0.806319 0.221751 Si\n-0.018340 0.692981 0.953564 H\n0.481659 0.307019 0.046436 H\n0.702678 0.226993 0.445954 H\n0.202678 0.726993 0.054046 H\n-0.018340 0.807019 0.453564 H\n0.481659 0.192981 0.546435 H\n0.202678 0.773007 0.554046 H\n0.702678 0.273007 -0.054046 H\n0.141510 0.852729 0.495159 O\n0.182771 0.188518 0.650522 O\n0.674789 0.266204 0.262845 O\n0.682770 0.811482 0.349478 O\n0.641509 0.147271 0.504841 O\n-0.157289 -0.023274 0.149217 O\n0.174789 0.766204 0.237155 O\n0.342710 0.023274 0.850783 O\n0.188809 0.350915 0.833254 O\n0.188809 0.149085 0.333254 O\n0.174789 0.733796 0.737155 O\n0.674789 0.233796 0.762845 O\n0.141510 0.647271 0.995159 O\n0.688808 0.850915 0.666745 O\n0.682770 0.688518 0.849478 O\n0.182771 0.311482 0.150522 O\n0.688808 0.649085 0.166745 O\n0.641509 0.352729 0.004841 O\n0.342710 0.476726 0.350783 O\n-0.157289 0.523275 0.649217 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 2.073664787356227,
"density_atomic": 0.08670894036937643,
"volume": 461.3134450680828,
"volume_molar": 6.9452362517013055,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 2.4937628899999997,
"spacegroup": 33
},
{
"id": "jvasp-98063",
"created_at": "2022-09-04T14:36:20.020841Z",
"updated_at": "2022-09-04T14:36:20.020868Z",
"structure_string": "Nd12 S8 Cl20\n1.0\n6.563870 0.000000 0.000000\n0.000000 7.016178 -0.962460\n0.000000 0.025772 21.898778\nNd S Cl\n12 8 20\ndirect\n0.044052 0.662713 0.099469 Nd\n0.454880 0.292232 0.404478 Nd\n0.955948 0.337287 0.900531 Nd\n0.456251 0.639115 0.250772 Nd\n0.455948 0.162713 0.099469 Nd\n0.956251 0.860885 0.749228 Nd\n0.043749 0.139114 0.250772 Nd\n0.543749 0.360885 0.749228 Nd\n0.045120 0.792232 0.404478 Nd\n0.545120 0.707768 0.595522 Nd\n0.544052 0.837287 0.900531 Nd\n0.954880 0.207767 0.595522 Nd\n0.814481 0.536624 0.667848 S\n0.185378 0.400273 0.173751 S\n0.185519 0.463376 0.332152 S\n0.314622 0.900273 0.173751 S\n0.685519 0.036624 0.667848 S\n0.814621 0.599727 0.826249 S\n0.685378 0.099727 0.826249 S\n0.314481 0.963376 0.332152 S\n0.864446 0.770196 0.244604 Cl\n0.734160 0.402000 0.510761 Cl\n0.667481 0.616637 0.373655 Cl\n0.822975 0.662831 0.981627 Cl\n0.677025 0.162831 0.981627 Cl\n0.322975 0.837169 0.018373 Cl\n0.635554 0.270196 0.244604 Cl\n0.832519 0.116637 0.373655 Cl\n0.332519 0.383363 0.626345 Cl\n0.350932 0.477345 0.881812 Cl\n0.850932 0.022655 0.118188 Cl\n0.177025 0.337169 0.018373 Cl\n0.649068 0.522655 0.118188 Cl\n0.765840 0.902000 0.510761 Cl\n0.135554 0.229803 0.755396 Cl\n0.234160 0.098000 0.489239 Cl\n0.265840 0.598000 0.489239 Cl\n0.167481 0.883363 0.626346 Cl\n0.364446 0.729804 0.755396 Cl\n0.149068 0.977345 0.881812 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Cl"
],
"chemical_system": "Cl-Nd-S",
"density": 4.43911491675799,
"density_atomic": 0.03965604822839022,
"volume": 1008.6733748564371,
"volume_molar": 15.185932610624274,
"formula_full": "Nd12 S8 Cl20",
"formula_reduced": "Nd3S2Cl5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.8646494837499998,
"spacegroup": 14
},
{
"id": "jvasp-97849",
"created_at": "2022-09-04T14:36:13.323428Z",
"updated_at": "2022-09-04T14:36:13.323462Z",
"structure_string": "Na8 Li12 Co4 O16\n1.0\n6.533595 0.000000 0.000000\n0.000000 7.935490 0.000000\n0.000000 0.000000 8.183640\nNa Li Co O\n8 12 4 16\ndirect\n0.755593 0.000000 0.500000 Na\n0.000000 0.257216 0.749962 Na\n0.000000 0.742784 0.250038 Na\n0.500000 0.757216 0.750038 Na\n0.500000 0.242784 0.249962 Na\n0.744408 0.500000 0.000000 Na\n0.255593 0.500000 0.000000 Na\n0.244408 0.000000 0.500000 Na\n0.245867 0.488367 0.350860 Li\n0.245867 0.511633 0.649140 Li\n0.745867 0.011633 0.850860 Li\n0.745867 0.988367 0.149140 Li\n0.754134 0.511633 0.649140 Li\n0.254133 0.988367 0.149140 Li\n0.254133 0.011633 0.850860 Li\n0.000000 0.735561 0.593085 Li\n0.500000 0.764439 0.093085 Li\n0.500000 0.235561 0.906915 Li\n0.754134 0.488367 0.350860 Li\n0.000000 0.264439 0.406915 Li\n0.000000 0.773140 0.881836 Co\n0.500000 0.726860 0.381835 Co\n0.500000 0.273140 0.618165 Co\n0.000000 0.226860 0.118165 Co\n0.000000 0.046035 0.276392 O\n0.000000 0.953965 0.723608 O\n0.252082 0.304000 0.510888 O\n0.252082 0.696000 0.489112 O\n0.247919 0.804000 0.989112 O\n0.247919 0.196000 0.010888 O\n0.747919 0.696000 0.489112 O\n0.747919 0.304000 0.510888 O\n0.752082 0.196000 0.010888 O\n0.752082 0.804000 0.989112 O\n0.500000 0.941794 0.278796 O\n0.500000 0.058206 0.721204 O\n0.000000 0.441794 0.221204 O\n0.000000 0.558206 0.778796 O\n0.500000 0.453965 0.776392 O\n0.500000 0.546035 0.223608 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-Na-O",
"density": 2.9701627741578824,
"density_atomic": 0.09427304088670191,
"volume": 424.299456385122,
"volume_molar": 6.387977626856713,
"formula_full": "Na8 Li12 Co4 O16",
"formula_reduced": "Na2Li3CoO4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 1.4559892900000002,
"spacegroup": 58
},
{
"id": "jvasp-96769",
"created_at": "2022-09-04T14:36:32.293819Z",
"updated_at": "2022-09-04T14:36:32.293844Z",
"structure_string": "Ba6 P8 O26\n1.0\n7.374414 0.019055 -1.916945\n-2.612844 7.797392 -2.763352\n-0.019515 -0.069899 10.645928\nBa P O\n6 8 26\ndirect\n0.500000 -0.000000 -0.000000 Ba\n0.153668 0.233855 0.233464 Ba\n0.846331 0.766144 0.766536 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.368749 0.780907 0.269000 Ba\n0.631250 0.219092 0.730999 Ba\n0.157424 0.179659 0.857185 P\n0.842575 0.820340 0.142815 P\n0.678185 0.210717 0.368589 P\n0.321814 0.789282 0.631411 P\n0.337848 0.454341 0.634776 P\n0.849624 0.480773 0.135346 P\n0.150375 0.519226 0.864654 P\n0.662151 0.545658 0.365223 P\n0.462703 0.482249 0.260187 O\n0.059739 0.501997 0.176859 O\n0.940260 0.498002 0.823141 O\n0.184183 0.452588 0.714303 O\n0.815816 0.547411 0.285697 O\n0.537296 0.517750 0.739813 O\n0.296362 0.159107 0.777249 O\n0.715509 0.305640 0.032001 O\n0.703636 0.840892 0.222750 O\n0.947060 0.102403 0.757897 O\n0.052939 0.897596 0.242102 O\n0.188178 0.115808 0.976210 O\n0.811821 0.884191 0.023790 O\n0.200397 0.388064 0.933213 O\n0.799602 0.611935 0.066787 O\n0.722527 0.722733 0.481231 O\n0.710534 0.151878 0.490503 O\n0.829382 0.208935 0.299400 O\n0.170617 0.791064 0.700600 O\n0.472139 0.119107 0.262421 O\n0.527860 0.880892 0.737579 O\n0.694631 0.418164 0.443267 O\n0.305368 0.581835 0.556732 O\n0.284490 0.694359 0.967999 O\n0.289465 0.848121 0.509497 O\n0.277471 0.277266 0.518769 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.045807217209435,
"density_atomic": 0.06550735462573189,
"volume": 610.6184599963625,
"volume_molar": 9.19307579188131,
"formula_full": "Ba6 P8 O26",
"formula_reduced": "Ba3P4O13",
"formula_anonymous": "A3B4C13",
"energy_above_hull": 2.5481517705,
"spacegroup": 2
},
{
"id": "jvasp-96761",
"created_at": "2022-09-04T14:36:20.617661Z",
"updated_at": "2022-09-04T14:36:20.617688Z",
"structure_string": "P4 Au4 Cl32\n1.0\n10.345849 -0.181486 -4.992841\n-6.734117 9.282698 -0.693665\n-0.121147 0.181486 11.486965\nP Au Cl\n4 4 32\ndirect\n-0.000000 0.250151 0.250151 P\n0.500000 0.749849 0.249849 P\n-0.000000 0.749849 0.749849 P\n0.500000 0.250151 0.750151 P\n0.085559 0.835559 0.250000 Au\n0.914441 0.164441 0.750000 Au\n0.424315 0.674315 0.750000 Au\n0.575685 0.325685 0.250000 Au\n0.309200 0.585939 0.078056 Cl\n0.690800 0.414061 0.921944 Cl\n0.992117 0.768856 0.578056 Cl\n0.710143 0.960143 0.750000 Cl\n0.289857 0.039857 0.250000 Cl\n0.119975 0.369975 0.750000 Cl\n0.880025 0.630025 0.250000 Cl\n0.914193 0.309410 0.895217 Cl\n0.914193 0.018977 0.604783 Cl\n0.085806 0.690590 0.104783 Cl\n0.085806 0.981024 0.395217 Cl\n0.618030 0.676389 0.941642 Cl\n0.234747 0.676389 0.558359 Cl\n0.765253 0.323611 0.441641 Cl\n0.381970 0.323612 0.058358 Cl\n0.424506 0.819907 0.895401 Cl\n0.424506 0.529105 0.604599 Cl\n0.575494 0.180093 0.104599 Cl\n0.575494 0.470895 0.395401 Cl\n0.007883 0.585940 0.776739 Cl\n0.192763 0.288283 0.260897 Cl\n0.807237 0.068134 0.095519 Cl\n0.472614 0.711718 0.404481 Cl\n0.472614 0.068134 0.760897 Cl\n0.807237 0.711718 0.739103 Cl\n0.192763 0.931867 0.904481 Cl\n0.527385 0.288283 0.595519 Cl\n0.690800 0.768856 0.276739 Cl\n0.992117 0.414061 0.223261 Cl\n0.007883 0.231144 0.421944 Cl\n0.309200 0.231144 0.723261 Cl\n0.527385 0.931866 0.239103 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-P",
"density": 3.114719358112111,
"density_atomic": 0.036666509512622944,
"volume": 1090.9137665866301,
"volume_molar": 16.424090648516177,
"formula_full": "P4 Au4 Cl32",
"formula_reduced": "PAuCl8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.454159561,
"spacegroup": 74
},
{
"id": "jvasp-96084",
"created_at": "2022-09-04T14:36:15.559390Z",
"updated_at": "2022-09-04T14:36:15.559417Z",
"structure_string": "Ba4 Ca2 Mg2 Al4 F28\n1.0\n5.240271 0.000000 0.000000\n-2.620136 6.824902 -0.220117\n0.000000 -0.003362 14.682696\nBa Ca Mg Al F\n4 2 2 4 28\ndirect\n0.844949 0.615255 0.382048 Ba\n0.229695 0.384745 0.117952 Ba\n0.155050 0.384745 0.617952 Ba\n0.770304 0.615255 0.882048 Ba\n0.560913 0.000000 0.250000 Ca\n0.439087 0.000000 0.750000 Ca\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.878627 0.767365 0.621877 Al\n0.111263 0.232636 0.878123 Al\n0.121372 0.232636 0.378123 Al\n0.888736 0.767364 0.121877 Al\n0.068458 0.014351 0.659410 F\n0.039312 0.680498 0.716108 F\n0.358814 0.319502 0.783892 F\n0.960687 0.319502 0.283892 F\n0.641185 0.680498 0.216108 F\n0.512499 0.131768 0.119246 F\n0.590121 0.745007 0.694750 F\n0.154884 0.745006 0.194749 F\n0.409878 0.254993 0.305251 F\n0.380729 0.868231 0.380754 F\n0.054106 0.985649 0.840590 F\n0.845115 0.254994 0.805251 F\n0.931541 0.985649 0.340590 F\n0.265478 0.156462 0.476676 F\n0.596573 0.773594 0.051052 F\n0.822979 0.226406 0.448948 F\n0.403426 0.226406 0.948948 F\n0.177020 0.773594 0.551052 F\n0.619270 0.131769 0.619246 F\n0.109016 0.843538 0.023324 F\n0.734521 0.843538 0.523325 F\n0.890983 0.156462 0.976676 F\n0.716527 0.517276 0.578133 F\n0.199252 0.482724 0.921867 F\n0.283472 0.482724 0.421867 F\n0.800747 0.517276 0.078133 F\n0.945893 0.014351 0.159410 F\n0.487500 0.868232 0.880754 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-Ba-Ca-F-Mg",
"density": 4.167705848558649,
"density_atomic": 0.07617408126877145,
"volume": 525.1129955721372,
"volume_molar": 7.905760935601667,
"formula_full": "Ba4 Ca2 Mg2 Al4 F28",
"formula_reduced": "Ba2CaMgAl2F14",
"formula_anonymous": "ABC2D2E14",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-96912",
"created_at": "2022-09-04T14:36:35.762424Z",
"updated_at": "2022-09-04T14:36:35.762435Z",
"structure_string": "K4 Sb8 F28\n1.0\n7.530825 0.000000 0.000000\n0.000000 8.079329 -1.646936\n0.000000 0.005053 10.725835\nK Sb F\n4 8 28\ndirect\n0.163344 0.824000 0.575070 K\n0.663344 0.676000 0.424929 K\n0.336656 0.324000 0.575070 K\n0.836656 0.176000 0.424929 K\n0.311745 0.014463 0.255389 Sb\n0.821253 0.834745 0.093796 Sb\n0.688254 0.985537 0.744611 Sb\n0.188255 0.514463 0.255388 Sb\n0.678746 0.334744 0.093797 Sb\n0.178746 0.165255 0.906203 Sb\n0.811745 0.485537 0.744611 Sb\n0.321254 0.665255 0.906203 Sb\n0.341867 0.532757 0.411379 F\n0.492829 0.122787 0.379568 F\n0.992829 0.377213 0.620431 F\n0.507171 0.877213 0.620431 F\n0.007171 0.622787 0.379568 F\n0.158133 0.032757 0.411379 F\n0.658133 0.467243 0.588620 F\n0.841866 0.967243 0.588620 F\n0.567188 0.945833 0.113904 F\n0.907887 0.195138 0.854135 F\n0.067189 0.554166 0.886095 F\n0.432811 0.054166 0.886095 F\n0.932811 0.445833 0.113904 F\n0.894321 0.073502 0.115549 F\n0.394321 0.426497 0.884450 F\n0.105679 0.926497 0.884450 F\n0.605678 0.573502 0.115549 F\n0.592112 0.695138 0.854134 F\n0.795904 0.867390 0.278787 F\n0.204096 0.132609 0.721212 F\n0.704095 0.367390 0.278787 F\n0.114592 0.301519 0.301636 F\n0.614591 0.198481 0.698363 F\n0.885408 0.698481 0.698363 F\n0.385408 0.801519 0.301636 F\n0.407887 0.304862 0.145865 F\n0.295904 0.632610 0.721212 F\n0.092113 0.804862 0.145865 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 4.2296205259173245,
"density_atomic": 0.06128713586565261,
"volume": 652.6655134885714,
"volume_molar": 9.826108978564637,
"formula_full": "K4 Sb8 F28",
"formula_reduced": "KSb2F7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.17725763825,
"spacegroup": 14
},
{
"id": "jvasp-87286",
"created_at": "2022-09-04T14:36:20.271177Z",
"updated_at": "2022-09-04T14:36:20.271192Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.5294225163947095,
"density_atomic": 0.07959773700324589,
"volume": 502.52684945514034,
"volume_molar": 7.565718557745461,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6921165940000005,
"spacegroup": 14
},
{
"id": "jvasp-29335",
"created_at": "2022-09-04T14:36:37.558569Z",
"updated_at": "2022-09-04T14:36:37.558595Z",
"structure_string": "Sb12 O8 F20\n1.0\n5.895274 0.000000 0.000000\n0.000000 8.488548 -2.748442\n0.000000 0.019192 13.232797\nSb O F\n12 8 20\ndirect\n0.032138 0.250000 0.000000 Sb\n0.967861 0.750000 0.000000 Sb\n0.445368 0.118503 0.206606 Sb\n0.445368 0.381497 0.793394 Sb\n0.554631 0.881497 0.793394 Sb\n0.554631 0.618503 0.206607 Sb\n0.398265 0.250000 0.500000 Sb\n0.601734 0.750000 0.500000 Sb\n0.039335 0.416183 0.359878 Sb\n0.039335 0.083816 0.640122 Sb\n0.960664 0.583817 0.640123 Sb\n0.960664 0.916184 0.359878 Sb\n0.823177 0.928971 0.506175 O\n0.176823 0.428971 0.506175 O\n0.176823 0.071029 0.493825 O\n0.823177 0.571029 0.493825 O\n0.736282 0.787358 0.661643 O\n0.263718 0.287358 0.661643 O\n0.263718 0.212642 0.338357 O\n0.736282 0.712642 0.338357 O\n0.762928 0.434744 0.151434 F\n0.762928 0.065256 0.848566 F\n0.873427 0.726145 0.150997 F\n0.873427 0.773855 0.849003 F\n0.126572 0.273855 0.849003 F\n0.126572 0.226145 0.150997 F\n0.556342 0.975698 0.292112 F\n0.556342 0.524302 0.707888 F\n0.443657 0.024302 0.707888 F\n0.738185 0.578794 0.956897 F\n0.738185 0.921206 0.043103 F\n0.261814 0.421206 0.043103 F\n0.261814 0.078794 0.956897 F\n0.202209 0.754121 0.357353 F\n0.202209 0.745879 0.642648 F\n0.797791 0.245879 0.642648 F\n0.797791 0.254121 0.357353 F\n0.237071 0.934744 0.151434 F\n0.443657 0.475698 0.292112 F\n0.237071 0.565256 0.848566 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 4.935375838163444,
"density_atomic": 0.060376376265202696,
"volume": 662.5107777966064,
"volume_molar": 9.974332897270614,
"formula_full": "Sb12 O8 F20",
"formula_reduced": "Sb3O2F5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.8536826712499997,
"spacegroup": 13
},
{
"id": "jvasp-99362",
"created_at": "2022-09-04T14:36:14.401498Z",
"updated_at": "2022-09-04T14:36:14.401524Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.762480 0.000000 0.000000\n0.000000 8.995440 0.000000\n0.000000 0.000000 11.620890\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.388466 0.585308 0.188267 Li\n0.388466 0.914692 0.688267 Li\n0.888466 0.085308 0.311733 Li\n0.888466 0.414692 0.811733 Li\n0.363488 0.043547 0.142297 Al\n0.863488 0.956453 0.857703 Al\n0.363488 0.456453 0.642297 Al\n0.863488 0.543547 0.357703 Al\n0.772732 0.879505 0.114177 Si\n0.272732 0.379505 0.385822 Si\n0.272732 0.120495 0.885822 Si\n0.772732 0.620495 0.614177 Si\n0.873581 0.646888 0.949919 H\n0.373581 0.353112 0.050081 H\n0.683633 0.510704 0.986986 H\n0.183633 0.010704 0.513014 H\n0.683633 0.989296 0.486986 H\n0.183633 0.489296 0.013014 H\n0.873581 0.853112 0.449919 H\n0.373581 0.146888 0.550081 H\n0.029121 0.526924 0.676023 O\n0.029121 0.973076 0.176023 O\n0.218909 0.221363 0.309226 O\n0.718909 0.721363 0.190774 O\n0.985725 0.866678 0.728884 O\n0.864863 0.535931 0.947734 O\n0.860381 0.837213 0.979977 O\n0.860381 0.662787 0.479977 O\n0.360381 0.337213 0.520023 O\n0.360381 0.162787 0.020023 O\n0.218909 0.278637 0.809226 O\n0.485725 0.133322 0.271116 O\n0.718909 0.778637 0.690774 O\n0.485725 0.366678 0.771116 O\n0.864863 0.964069 0.447734 O\n0.529121 0.473076 0.323977 O\n0.985725 0.633322 0.228884 O\n0.529121 0.026924 0.823977 O\n0.364863 0.035931 0.552266 O\n0.364863 0.464069 0.052266 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 1.9214969485321238,
"density_atomic": 0.0803461414526056,
"volume": 497.84593605649513,
"volume_molar": 7.495245759315432,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 2.5466818899999994,
"spacegroup": 33
}
]
}