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=4615",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4613",
"results": [
{
"id": "jvasp-24329",
"created_at": "2022-09-04T14:38:18.358583Z",
"updated_at": "2022-09-04T14:38:18.358591Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Zr",
"Si",
"O"
],
"chemical_system": "K-O-Si-Zr",
"density": 3.2917088192719968,
"density_atomic": 0.07046400614752736,
"volume": 681.1988506515586,
"volume_molar": 8.546407008695631,
"formula_full": "K8 Zr4 Si8 O28",
"formula_reduced": "K2ZrSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.3527726833333333,
"spacegroup": 14
},
{
"id": "jvasp-21554",
"created_at": "2022-09-04T14:38:12.945546Z",
"updated_at": "2022-09-04T14:38:12.945575Z",
"structure_string": "Ti4 Te12 O32\n1.0\n8.970734 -0.000000 -3.171634\n-4.485367 7.768883 -3.171634\n0.000000 0.000000 9.514900\nTi Te O\n4 12 32\ndirect\n0.499999 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.966861 0.716862 0.250000 Te\n0.749999 0.533138 0.783138 Te\n0.750000 0.033138 0.283138 Te\n0.249999 0.966862 0.716862 Te\n0.466862 0.216862 0.250000 Te\n0.283137 0.750000 0.033138 Te\n0.033138 0.283138 0.750000 Te\n0.250000 0.466862 0.216862 Te\n0.716862 0.250000 0.966862 Te\n0.533137 0.783138 0.750000 Te\n0.216862 0.250000 0.466862 Te\n0.783137 0.750000 0.533138 Te\n0.829495 0.566041 0.522144 O\n0.456102 0.692648 0.022144 O\n0.807352 0.263454 0.329496 O\n0.043897 0.066041 0.236546 O\n0.477856 0.170504 0.433959 O\n0.977855 0.543897 0.307352 O\n0.736545 0.670504 0.192648 O\n0.763453 0.956102 0.933959 O\n0.848538 0.500000 0.000000 O\n0.670504 0.192648 0.736546 O\n0.500000 -0.000000 0.848539 O\n-0.000000 0.848538 0.500000 O\n0.651461 0.651461 0.651461 O\n0.151461 0.500000 0.000000 O\n0.500000 0.000000 0.151461 O\n-0.000000 0.151461 0.500000 O\n0.348538 0.348539 0.348539 O\n0.022144 0.456103 0.692648 O\n0.263454 0.329496 0.807352 O\n0.307351 0.977856 0.543897 O\n0.236546 0.043897 0.066041 O\n0.433958 0.477856 0.170504 O\n0.692648 0.022144 0.456103 O\n0.329495 0.807352 0.263454 O\n0.066041 0.236546 0.043897 O\n0.522143 0.829496 0.566041 O\n0.956102 0.933958 0.763454 O\n0.192647 0.736546 0.670504 O\n0.543897 0.307352 0.977856 O\n0.933958 0.763454 0.956103 O\n0.170504 0.433959 0.477856 O\n0.566041 0.522144 0.829496 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ti",
"Te",
"O"
],
"chemical_system": "O-Te-Ti",
"density": 5.595869625838843,
"density_atomic": 0.07238531171012981,
"volume": 663.1179567509238,
"volume_molar": 8.31956182507845,
"formula_full": "Ti4 Te12 O32",
"formula_reduced": "TiTe3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 2.4890958027777783,
"spacegroup": 206
},
{
"id": "jvasp-25245",
"created_at": "2022-09-04T14:38:06.554287Z",
"updated_at": "2022-09-04T14:38:06.554307Z",
"structure_string": "B48\n1.0\n5.015548 0.000000 0.000000\n0.000000 8.645917 0.000000\n0.000000 0.000000 8.645917\nB\n48\ndirect\n0.904105 0.416221 0.828937 B\n0.595896 0.671063 0.083779 B\n0.881431 0.374026 0.625974 B\n0.595896 0.328937 0.916221 B\n0.080438 0.255346 0.744655 B\n0.381431 0.125974 0.125974 B\n0.919562 0.744655 0.744655 B\n0.909372 0.917187 0.226861 B\n0.909372 0.082814 0.773139 B\n0.590628 0.582814 0.273139 B\n0.095896 0.583779 0.828937 B\n0.090628 0.773139 0.917187 B\n0.590628 0.417187 0.726861 B\n0.404104 0.916221 0.671063 B\n0.095896 0.828937 0.583779 B\n0.118569 0.625974 0.625974 B\n0.095896 0.416221 0.171063 B\n0.419562 0.244655 0.755346 B\n0.618569 0.125974 0.874026 B\n0.404104 0.328937 0.083779 B\n0.118569 0.374026 0.374026 B\n0.090628 0.226861 0.082814 B\n0.909372 0.226861 0.917187 B\n0.580439 0.244655 0.244655 B\n0.404104 0.671063 0.916221 B\n0.409372 0.726861 0.582814 B\n0.590628 0.273139 0.582814 B\n0.618569 0.874026 0.125974 B\n0.881431 0.625974 0.374026 B\n0.904105 0.171063 0.583779 B\n0.590628 0.726861 0.417187 B\n0.409372 0.417187 0.273139 B\n0.095896 0.171063 0.416221 B\n0.409372 0.273139 0.417187 B\n0.580439 0.755346 0.755346 B\n0.919562 0.255346 0.255346 B\n0.404104 0.083779 0.328937 B\n0.904105 0.583779 0.171063 B\n0.419562 0.755346 0.244655 B\n0.904105 0.828937 0.416221 B\n0.090628 0.917187 0.773139 B\n0.080438 0.744655 0.255346 B\n0.909372 0.773139 0.082814 B\n0.595896 0.083779 0.671063 B\n0.090628 0.082814 0.226861 B\n0.409372 0.582814 0.726861 B\n0.381431 0.874026 0.874026 B\n0.595896 0.916221 0.328937 B\n",
"nsites": 48,
"nelements": 1,
"elements": [
"B"
],
"chemical_system": "B",
"density": 2.2983474699948947,
"density_atomic": 0.12802675038832928,
"volume": 374.9216460966708,
"volume_molar": 4.703814430760533,
"formula_full": "B48",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy_above_hull": 0.1431525833333333,
"spacegroup": 134
},
{
"id": "jvasp-97901",
"created_at": "2022-09-04T14:35:59.432515Z",
"updated_at": "2022-09-04T14:35:59.432535Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n6.741793 0.000000 0.000000\n0.000000 9.348771 -3.502765\n0.000000 -0.885218 10.268317\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.019589 0.544388 0.751274 Na\n0.480411 0.544388 0.251274 Na\n0.980411 0.455612 0.248727 Na\n0.519589 0.455612 0.748727 Na\n0.814386 0.741849 0.322229 H\n0.201519 0.266936 0.609925 H\n0.314387 0.258150 0.177771 H\n0.701519 0.733063 0.890075 H\n0.185613 0.258150 0.677771 H\n0.298481 0.266937 0.109925 H\n0.798481 0.733063 0.390075 H\n0.685613 0.741849 0.822230 H\n0.814495 0.107076 0.882508 C\n0.185504 0.892924 0.117493 C\n0.314496 0.892924 0.617493 C\n0.685504 0.107076 0.382508 C\n0.708777 0.294860 0.925994 S\n0.208777 0.705140 0.574007 S\n0.291223 0.705140 0.074007 S\n0.791223 0.294860 0.425994 S\n0.025676 0.727266 0.652854 O\n0.797003 0.368404 0.581322 O\n-0.025676 0.272734 0.347147 O\n0.118783 0.648540 0.138985 O\n0.525676 0.272734 0.847147 O\n0.202996 0.631596 0.418678 O\n0.796752 0.506223 0.897609 O\n0.703247 0.506223 0.397609 O\n0.296753 0.493777 0.602392 O\n0.702996 0.368404 0.081322 O\n0.297004 0.631596 0.918678 O\n0.881216 0.351460 0.861015 O\n0.474324 0.727266 0.152854 O\n0.618783 0.351460 0.361015 O\n0.203247 0.493777 0.102392 O\n0.381216 0.648540 0.638985 O\n0.494558 0.879656 0.555425 F\n0.505442 0.120344 0.444576 F\n0.189895 0.962358 0.563729 F\n0.994558 0.120344 0.944576 F\n0.810104 0.037642 0.436272 F\n0.168729 0.972441 0.260681 F\n0.310104 0.962358 0.063729 F\n0.689895 0.037641 0.936272 F\n0.331271 0.972441 0.760681 F\n0.831270 0.027559 0.739320 F\n0.005442 0.879656 0.055425 F\n0.668729 0.027559 0.239320 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Na-O-S",
"density": 2.015869371139096,
"density_atomic": 0.076642816777415,
"volume": 626.2817837110675,
"volume_molar": 7.85741053527484,
"formula_full": "Na4 H8 C4 S4 O16 F12",
"formula_reduced": "NaH2CSO4F3",
"formula_anonymous": "ABCD2E3F4",
"energy_above_hull": 2.107125320625,
"spacegroup": 14
},
{
"id": "jvasp-62662",
"created_at": "2022-09-04T14:35:58.775413Z",
"updated_at": "2022-09-04T14:35:58.775444Z",
"structure_string": "Na4 B4 H32 N8\n1.0\n0.000000 7.474775 -0.063990\n6.331148 0.000000 0.000000\n0.000000 -2.726094 -8.620425\nNa B H N\n4 4 32 8\ndirect\n0.596357 0.738052 0.650425 Na\n0.403643 0.238052 0.849576 Na\n0.403643 0.261949 0.349576 Na\n0.596357 0.761949 0.150425 Na\n0.319086 0.726048 0.333078 B\n0.680913 0.226048 0.166922 B\n0.680914 0.273952 0.666923 B\n0.319087 0.773952 0.833078 B\n0.558607 0.137041 0.636058 H\n0.441394 0.637041 0.863942 H\n0.336452 0.611994 0.447115 H\n0.663547 0.111993 0.052886 H\n0.663548 0.388007 0.552886 H\n0.336453 0.888007 0.947115 H\n0.164133 0.810040 0.297572 H\n0.334218 0.617007 0.224113 H\n0.835867 0.189960 0.702429 H\n0.164133 0.689960 0.797572 H\n0.558606 0.362960 0.136058 H\n0.665782 0.117006 0.275888 H\n0.665782 0.382994 0.775888 H\n0.334218 0.882994 0.724113 H\n0.835867 0.310040 0.202428 H\n0.441394 0.862960 0.363942 H\n0.808622 0.526374 0.418439 H\n0.191378 0.026374 0.081561 H\n0.972832 0.695344 0.106828 H\n0.027168 0.195343 0.393172 H\n0.027168 0.304657 0.893173 H\n0.814774 0.539457 0.989049 H\n0.185227 0.039457 0.510952 H\n0.185226 0.460543 0.010951 H\n0.972833 0.804657 0.606828 H\n0.963549 0.821321 0.869554 H\n0.036451 0.321320 0.630447 H\n0.036451 0.178680 0.130446 H\n0.963549 0.678680 0.369554 H\n0.808622 0.973626 0.918439 H\n0.191378 0.473626 0.581562 H\n0.814773 0.960544 0.489049 H\n0.156939 0.307684 0.974097 N\n0.837175 0.821536 0.893618 N\n0.162825 0.321536 0.606383 N\n0.162825 0.178464 0.106383 N\n0.837175 0.678464 0.393618 N\n0.843061 0.692316 0.025904 N\n0.156939 0.192316 0.474096 N\n0.843061 0.807684 0.525904 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Na",
"density": 1.134655981588091,
"density_atomic": 0.1173431710418598,
"volume": 409.056612104653,
"volume_molar": 5.132076035214459,
"formula_full": "Na4 B4 H32 N8",
"formula_reduced": "NaB(H4N)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.505299840277777,
"spacegroup": 14
},
{
"id": "jvasp-98540",
"created_at": "2022-09-04T14:35:58.859247Z",
"updated_at": "2022-09-04T14:35:58.859268Z",
"structure_string": "Os8 O16 F24\n1.0\n5.291290 0.000000 -0.899803\n0.000000 9.907858 0.000000\n0.028406 0.000000 12.188423\nOs O F\n8 16 24\ndirect\n0.029115 0.254985 0.496195 Os\n0.352527 0.990734 0.223994 Os\n0.970886 0.745015 0.503805 Os\n0.647473 0.009266 0.776006 Os\n0.352528 0.509266 0.723994 Os\n0.647473 0.490734 0.276006 Os\n0.970886 0.754985 0.003805 Os\n0.029115 0.245015 0.996195 Os\n0.721084 0.834793 0.041130 O\n0.493042 0.663043 0.753130 O\n0.403315 0.073627 0.348942 O\n0.596686 0.926373 0.651058 O\n0.506959 0.336957 0.246870 O\n0.721084 0.665207 0.541130 O\n0.444397 0.931008 0.850784 O\n0.555604 0.068992 0.149216 O\n0.555604 0.431008 0.649216 O\n0.506959 0.163043 0.746870 O\n0.403315 0.426373 0.848942 O\n0.596685 0.573627 0.151058 O\n0.278916 0.334793 0.458870 O\n0.444397 0.568992 0.350784 O\n0.493041 0.836957 0.253130 O\n0.278917 0.165207 0.958870 O\n0.803422 0.415837 0.444797 F\n0.188850 0.406894 0.052764 F\n0.890289 0.661166 0.348573 F\n0.264461 0.699571 0.949365 F\n0.196579 0.584163 0.555203 F\n0.109712 0.338834 0.651427 F\n0.188850 0.093106 0.552763 F\n0.735540 0.300429 0.050635 F\n0.094145 0.835178 0.639320 F\n0.803422 0.084163 0.944797 F\n0.264460 0.800429 0.449365 F\n0.735540 0.199571 0.550635 F\n0.109712 0.161166 0.151427 F\n0.094144 0.664822 0.139320 F\n0.811150 0.906894 0.447237 F\n0.983829 0.434301 0.266879 F\n0.983830 0.065700 0.766879 F\n0.905856 0.335178 0.860680 F\n0.811151 0.593106 0.947237 F\n0.016171 0.565700 0.733121 F\n0.905856 0.164822 0.360680 F\n0.196579 0.915837 0.055203 F\n0.016171 0.934301 0.233121 F\n0.890289 0.838834 0.848573 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Os",
"O",
"F"
],
"chemical_system": "F-O-Os",
"density": 5.802710459835608,
"density_atomic": 0.07508968710990929,
"volume": 639.2355841054721,
"volume_molar": 8.019930554758274,
"formula_full": "Os8 O16 F24",
"formula_reduced": "OsO2F3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.6675604745833337,
"spacegroup": 14
},
{
"id": "jvasp-14223",
"created_at": "2022-09-04T14:35:49.639675Z",
"updated_at": "2022-09-04T14:35:49.639721Z",
"structure_string": "Nd3 Al9 Br36\n1.0\n5.133204 -8.890972 -0.000000\n5.133204 8.890972 0.000000\n-0.000000 -0.000000 18.398225\nNd Al Br\n3 9 36\ndirect\n0.274776 0.274776 0.500000 Nd\n-0.000000 0.725223 0.166667 Nd\n0.725223 -0.000000 0.833333 Nd\n0.688442 0.317263 0.108749 Al\n0.628821 0.311557 0.775415 Al\n0.893323 0.893323 0.000000 Al\n-0.000000 0.106677 0.666667 Al\n0.682736 0.371178 0.442082 Al\n0.371178 0.682736 0.557918 Al\n0.311557 0.628821 0.224585 Al\n0.106677 -0.000000 0.333333 Al\n0.317263 0.688442 0.891251 Al\n0.029967 0.249243 0.770134 Br\n0.201398 0.074527 0.636445 Br\n0.873128 0.798601 0.303112 Br\n0.970032 0.219275 0.563201 Br\n0.780723 0.750756 0.896534 Br\n0.249243 0.029967 0.229867 Br\n0.219275 0.970032 0.436800 Br\n0.411886 0.296757 0.814296 Br\n0.296757 0.411886 0.185705 Br\n0.588113 0.884871 0.519039 Br\n0.115128 0.703242 0.852372 Br\n0.703242 0.115128 0.147629 Br\n0.925473 0.126871 0.969778 Br\n0.884871 0.588113 0.480962 Br\n0.718432 0.214475 0.368545 Br\n0.750756 0.780723 0.103466 Br\n0.126871 0.925473 0.030222 Br\n0.922730 0.495193 0.052901 Br\n0.074527 0.201398 0.363555 Br\n0.503958 0.785524 0.298122 Br\n0.281567 0.496041 0.964788 Br\n0.214475 0.718432 0.631455 Br\n0.537259 0.236290 0.544406 Br\n0.763709 0.300968 0.877740 Br\n0.699031 0.462740 0.211072 Br\n0.462740 0.699031 0.788928 Br\n0.236290 0.537259 0.455594 Br\n0.300968 0.763709 0.122261 Br\n0.504806 0.427536 0.386235 Br\n0.572463 0.077269 0.719568 Br\n0.785524 0.503958 0.701878 Br\n0.495193 0.922730 0.947100 Br\n0.427536 0.504806 0.613765 Br\n0.077269 0.572463 0.280432 Br\n0.798601 0.873128 0.696888 Br\n0.496041 0.281567 0.035212 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Br"
],
"chemical_system": "Al-Br-Nd",
"density": 3.5122956320781724,
"density_atomic": 0.02858232475593803,
"volume": 1679.3595485975266,
"volume_molar": 21.069457475634096,
"formula_full": "Nd3 Al9 Br36",
"formula_reduced": "Nd(AlBr4)3",
"formula_anonymous": "AB3C12",
"energy_above_hull": 0.3591461975,
"spacegroup": 152
},
{
"id": "jvasp-98355",
"created_at": "2022-09-04T14:35:49.538261Z",
"updated_at": "2022-09-04T14:35:49.538287Z",
"structure_string": "Ba4 Al16 O28\n1.0\n12.860491 0.000000 0.000000\n0.000000 9.239364 0.000000\n0.000000 0.000000 5.586442\nBa Al O\n4 16 28\ndirect\n0.000000 0.191220 0.884637 Ba\n0.500000 0.691220 0.115362 Ba\n0.000000 0.782737 0.384648 Ba\n0.500000 0.282737 0.615351 Ba\n0.123141 0.551755 0.879100 Al\n0.876859 0.551755 0.879100 Al\n0.376859 0.051755 0.120899 Al\n0.123143 0.422205 0.379101 Al\n0.876857 0.422205 0.379101 Al\n0.376857 0.922205 0.620899 Al\n0.623143 0.922205 0.620899 Al\n0.623140 0.051755 0.120899 Al\n0.674939 0.398747 0.067834 Al\n0.174939 0.898746 0.932165 Al\n0.825061 0.898746 0.932165 Al\n0.325057 0.575220 0.567833 Al\n0.674943 0.575220 0.567833 Al\n0.174943 0.075220 0.432167 Al\n0.825057 0.075220 0.432167 Al\n0.325061 0.398747 0.067834 Al\n0.373916 0.461995 0.341577 O\n0.873913 0.011973 0.158428 O\n0.126087 0.011973 0.158428 O\n0.626087 0.511972 0.841572 O\n0.373913 0.511972 0.841572 O\n0.133329 0.724136 0.997495 O\n0.366671 0.224136 0.002505 O\n0.866671 0.724136 0.997495 O\n0.500000 0.988183 0.198605 O\n0.000000 0.488183 0.801395 O\n0.626084 0.461995 0.341577 O\n0.633329 0.224136 0.002505 O\n0.126084 0.961994 0.658422 O\n0.185331 0.425571 0.083553 O\n0.366662 0.749828 0.502499 O\n0.633338 0.749828 0.502499 O\n0.133338 0.249828 0.497500 O\n0.866662 0.249828 0.497500 O\n0.185328 0.548391 0.583555 O\n0.814672 0.548391 0.583555 O\n0.314672 0.048391 0.416445 O\n0.685328 0.048391 0.416445 O\n0.500000 0.985760 0.698600 O\n0.814669 0.425571 0.083553 O\n0.314669 0.925571 0.916447 O\n0.685331 0.925571 0.916447 O\n0.873915 0.961994 0.658422 O\n0.000000 0.485761 0.301399 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.574745548294505,
"density_atomic": 0.07231132446539877,
"volume": 663.7964434321511,
"volume_molar": 8.328074204866233,
"formula_full": "Ba4 Al16 O28",
"formula_reduced": "BaAl4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 2.101285139166668,
"spacegroup": 62
},
{
"id": "jvasp-21533",
"created_at": "2022-09-04T14:36:02.571367Z",
"updated_at": "2022-09-04T14:36:02.571390Z",
"structure_string": "Er8 P8 S32\n1.0\n9.545149 0.000000 -4.672753\n-2.287510 9.266993 -4.672753\n0.010693 0.013653 12.107275\nEr P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Er\n0.875000 0.625000 0.750000 Er\n0.625000 0.875000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.625000 0.375000 0.250000 Er\n0.125000 0.875000 0.250000 Er\n0.875000 0.125000 0.750000 Er\n0.375000 0.125000 0.750000 Er\n0.287443 0.250000 0.500000 P\n0.787443 0.250000 0.500000 P\n0.750000 0.787443 0.000000 P\n0.250000 0.712557 0.000000 P\n0.712557 0.750000 0.500000 P\n0.212557 0.750000 0.500000 P\n0.250000 0.212557 0.000000 P\n0.750000 0.287443 0.000000 P\n0.910274 0.884065 0.991779 S\n0.165279 0.728205 0.820001 S\n0.089726 0.115935 0.008221 S\n0.392286 0.089726 0.508221 S\n0.115934 0.918495 0.508221 S\n0.107713 0.581504 0.491779 S\n0.410274 0.107713 0.991779 S\n0.908204 0.845278 0.679999 S\n0.384065 0.410274 0.491779 S\n0.918495 0.392286 0.008221 S\n0.581504 0.384065 0.991779 S\n0.771794 0.334720 0.679999 S\n0.845279 0.771794 0.179999 S\n0.334720 0.908204 0.179999 S\n0.607713 0.910274 0.491779 S\n0.884065 0.081505 0.491779 S\n0.418495 0.615934 0.008221 S\n0.589726 0.892286 0.008221 S\n0.892286 0.418495 0.508221 S\n0.615935 0.589725 0.508221 S\n0.345279 0.408204 0.179999 S\n0.081504 0.607713 0.991779 S\n0.271794 0.345278 0.679999 S\n0.665279 0.091795 0.820001 S\n0.154721 0.228205 0.820001 S\n0.228205 0.665279 0.320001 S\n0.091795 0.154721 0.320001 S\n0.654721 0.591795 0.820001 S\n0.728205 0.654721 0.320001 S\n0.591796 0.165279 0.320001 S\n0.408204 0.834720 0.679999 S\n0.834720 0.271794 0.179999 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Er",
"P",
"S"
],
"chemical_system": "Er-P-S",
"density": 4.045303150894791,
"density_atomic": 0.04476923442482696,
"volume": 1072.164860906833,
"volume_molar": 13.451516063139103,
"formula_full": "Er8 P8 S32",
"formula_reduced": "ErPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.020420916666667,
"spacegroup": 142
},
{
"id": "jvasp-98439",
"created_at": "2022-09-04T14:35:47.797256Z",
"updated_at": "2022-09-04T14:35:47.797288Z",
"structure_string": "Cd4 H16 S8 O20\n1.0\n5.517400 0.000000 -1.127211\n0.000000 7.148273 0.000000\n-0.074108 0.000000 14.134374\nCd H S O\n4 16 8 20\ndirect\n0.445463 0.169406 0.818086 Cd\n0.945463 0.330593 0.318086 Cd\n0.554536 0.830593 0.181914 Cd\n0.054536 0.669406 0.681913 Cd\n0.465338 0.635311 0.582634 H\n0.965338 0.864689 0.082634 H\n0.534661 0.364689 0.417366 H\n0.034661 0.135311 0.917366 H\n0.700920 0.858879 0.536468 H\n0.200920 0.641121 0.036469 H\n0.299079 0.141121 0.463531 H\n0.799079 0.358879 0.963531 H\n0.221968 0.624853 0.505090 H\n0.721968 0.875147 0.005090 H\n0.778031 0.375147 0.494910 H\n0.278031 0.124853 0.994909 H\n0.728974 0.661671 0.483398 H\n0.228973 0.838328 0.983398 H\n0.271026 0.338328 0.516602 H\n0.771026 0.161671 0.016602 H\n0.855498 0.177508 0.658987 S\n0.355499 0.322492 0.158987 S\n0.144501 0.822491 0.341013 S\n0.644501 0.677508 0.841013 S\n0.177722 0.026605 0.664562 S\n0.677723 0.473394 0.164562 S\n0.822277 0.973394 0.335438 S\n0.322277 0.526605 0.835438 S\n0.702390 0.415482 0.428193 O\n0.202390 0.084518 0.928193 O\n0.738806 0.724372 0.546258 O\n0.238806 0.775628 0.046258 O\n0.261193 0.275628 0.453742 O\n0.761193 0.224372 0.953742 O\n0.903690 0.363824 0.619588 O\n0.403690 0.136176 0.119588 O\n0.096310 0.636176 0.380412 O\n0.596310 0.863823 0.880411 O\n0.810108 0.195777 0.757854 O\n0.310108 0.304223 0.257854 O\n0.189892 0.804223 0.242146 O\n0.689892 0.695777 0.742146 O\n0.664384 0.079331 0.591559 O\n0.164385 0.420669 0.091559 O\n0.335615 0.920669 0.408440 O\n0.835615 0.579330 0.908440 O\n0.797610 0.915482 0.071807 O\n0.297610 0.584518 0.571806 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-S",
"density": 3.108038398434086,
"density_atomic": 0.08619746848286572,
"volume": 556.8609014259092,
"volume_molar": 6.986447358598563,
"formula_full": "Cd4 H16 S8 O20",
"formula_reduced": "CdH4S2O5",
"formula_anonymous": "AB2C4D5",
"energy_above_hull": 2.377052270833333,
"spacegroup": 14
},
{
"id": "jvasp-31824",
"created_at": "2022-09-04T14:38:39.562760Z",
"updated_at": "2022-09-04T14:38:39.562774Z",
"structure_string": "Au8 F40\n1.0\n4.802626 0.000000 0.000000\n0.000000 9.229793 0.000000\n0.000000 0.000000 14.953358\nAu F\n8 40\ndirect\n0.073356 0.130754 0.356651 Au\n0.073356 0.130754 0.143349 Au\n0.573356 0.369245 0.856651 Au\n0.426645 0.630754 0.356651 Au\n0.573356 0.369245 0.643350 Au\n0.926645 0.869245 0.856651 Au\n0.426645 0.630754 0.143349 Au\n0.926645 0.869245 0.643350 Au\n0.260525 0.500843 0.644766 F\n0.739476 0.499157 0.144766 F\n0.239475 0.000843 0.855235 F\n0.239475 0.000843 0.644766 F\n0.739476 0.499157 0.355235 F\n0.260525 0.500843 0.855235 F\n0.760525 0.999157 0.144766 F\n0.905235 0.243930 0.447700 F\n0.594766 0.743930 0.052301 F\n0.760525 0.999157 0.355235 F\n0.094765 0.756070 0.552301 F\n0.594766 0.743930 0.447700 F\n0.405235 0.256070 0.947700 F\n0.905235 0.243930 0.052301 F\n0.405235 0.256070 0.552301 F\n0.094765 0.756070 0.947700 F\n0.252161 0.024010 0.051271 F\n0.742360 0.480043 0.750000 F\n0.752162 0.475990 0.948729 F\n0.247839 0.524010 0.448729 F\n0.747840 0.975990 0.551271 F\n0.747840 0.975990 0.948729 F\n0.247839 0.524010 0.051271 F\n0.752162 0.475990 0.551271 F\n0.252161 0.024010 0.448729 F\n0.383791 0.263551 0.351676 F\n0.883791 0.236448 0.648324 F\n0.257640 0.519956 0.250000 F\n0.116209 0.763551 0.148324 F\n0.616210 0.736448 0.648324 F\n0.116209 0.763551 0.351676 F\n0.883791 0.236448 0.851676 F\n0.383791 0.263551 0.148324 F\n0.897920 0.238575 0.250000 F\n0.397920 0.261425 0.750000 F\n0.602081 0.738575 0.250000 F\n0.102081 0.761425 0.750000 F\n0.242360 0.019956 0.250000 F\n0.616210 0.736448 0.851676 F\n0.757641 0.980043 0.750000 F\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Au",
"F"
],
"chemical_system": "Au-F",
"density": 5.851279920957295,
"density_atomic": 0.07241554069528816,
"volume": 662.8411462392519,
"volume_molar": 8.316088925359416,
"formula_full": "Au8 F40",
"formula_reduced": "AuF5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-112254",
"created_at": "2022-09-04T14:38:47.540840Z",
"updated_at": "2022-09-04T14:38:47.540871Z",
"structure_string": "H20 C20 O8\n1.0\n5.612637 -0.003392 1.007166\n1.496770 7.284752 2.038449\n-0.163130 -0.270576 10.333612\nH C O\n20 20 8\ndirect\n0.685558 0.917629 0.515702 H\n0.091959 0.240733 0.109299 H\n0.908042 0.759266 0.890701 H\n0.212748 0.396800 0.974994 H\n0.787252 0.603200 0.025006 H\n0.398193 0.176805 0.035200 H\n0.733248 0.096754 0.832328 H\n0.266753 0.903245 0.167672 H\n0.937638 0.187116 0.699990 H\n0.062363 0.812883 0.300010 H\n0.601807 0.823194 0.964801 H\n0.909178 0.523870 0.430819 H\n0.034693 0.769049 0.641011 H\n0.965307 0.230950 0.358990 H\n0.344730 0.812341 0.769818 H\n0.655270 0.187658 0.230182 H\n0.691810 0.560336 0.830311 H\n0.308191 0.439664 0.169690 H\n0.314443 0.082371 0.484299 H\n0.090822 0.476130 0.569181 H\n0.544088 0.811050 0.400211 C\n0.455913 0.188950 0.599789 C\n0.200426 0.779005 0.217875 C\n0.799574 0.220995 0.782125 C\n0.214322 0.251535 0.015352 C\n0.121069 0.173034 0.918919 C\n0.785678 0.748464 0.984649 C\n0.222336 0.495929 0.626275 C\n0.878932 0.826966 0.081081 C\n0.777665 0.504070 0.373725 C\n0.593199 0.374316 0.734826 C\n0.809205 0.339958 0.333140 C\n0.190796 0.660041 0.666861 C\n0.423105 0.353196 0.656768 C\n0.406801 0.625684 0.265174 C\n0.576896 0.646803 0.343233 C\n0.560837 0.541995 0.772217 C\n0.635974 0.315876 0.261586 C\n0.364026 0.684124 0.738415 C\n0.439163 0.458004 0.227783 C\n0.780418 0.968854 0.118915 O\n0.357775 0.935088 0.392850 O\n0.642226 0.064912 0.607150 O\n0.727461 0.813392 0.464743 O\n0.272540 0.186608 0.535257 O\n0.089684 0.721031 0.121829 O\n0.910317 0.278969 0.878171 O\n0.219582 0.031146 0.881086 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5122697959788196,
"density_atomic": 0.11255841776823822,
"volume": 426.4452268584097,
"volume_molar": 5.350235797023909,
"formula_full": "H20 C20 O8",
"formula_reduced": "H5C5O2",
"formula_anonymous": "A2B5C5",
"energy_above_hull": 4.835013916666666,
"spacegroup": 2
}
]
}