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=33",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=31",
"results": [
{
"id": "jvasp-21540",
"created_at": "2022-09-04T14:36:42.865841Z",
"updated_at": "2022-09-04T14:36:42.865869Z",
"structure_string": "K8 Sb8 F32\n1.0\n4.489703 0.000000 0.000000\n0.000000 11.692525 0.000000\n0.000000 0.000000 16.195802\nK Sb F\n8 8 32\ndirect\n0.618723 0.000000 0.618488 K\n0.618723 0.000000 0.381511 K\n0.381276 0.500000 0.881511 K\n0.381276 0.500000 0.118488 K\n0.000000 0.250000 0.750000 K\n0.000000 0.750000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.000000 0.250000 0.250000 K\n0.067480 0.752268 0.500000 Sb\n0.932520 0.747732 0.000000 Sb\n0.932520 0.252268 0.000000 Sb\n0.067480 0.247732 0.500000 Sb\n0.571019 0.500000 0.654217 Sb\n0.428980 0.000000 0.154217 Sb\n0.428980 0.000000 0.845783 Sb\n0.571019 0.500000 0.345783 Sb\n0.484070 0.620196 0.742047 F\n0.515930 0.879803 0.242047 F\n0.515930 0.120196 0.757953 F\n0.515930 0.120196 0.242047 F\n0.515930 0.879803 0.757953 F\n0.484070 0.620196 0.257953 F\n0.125156 0.132861 0.405327 F\n0.125156 0.867139 0.594672 F\n0.874844 0.632860 0.094673 F\n0.874844 0.367139 0.905327 F\n0.874844 0.367139 0.094673 F\n0.874844 0.632860 0.905327 F\n0.484070 0.379803 0.257953 F\n0.484070 0.379803 0.742047 F\n0.819876 0.350736 0.404189 F\n0.961987 0.500000 0.288412 F\n0.180123 0.850736 0.095811 F\n0.180123 0.149264 0.904189 F\n0.180123 0.149264 0.095811 F\n0.180123 0.850736 0.904189 F\n0.819876 0.649263 0.404189 F\n0.819876 0.350736 0.595811 F\n0.125156 0.867139 0.405327 F\n0.961987 0.500000 0.711588 F\n0.038013 0.000000 0.211588 F\n0.038013 0.000000 0.788412 F\n0.669033 0.170245 0.500000 F\n0.669033 0.829755 0.500000 F\n0.330966 0.670245 0.000000 F\n0.330966 0.329755 0.000000 F\n0.819876 0.649263 0.595811 F\n0.125156 0.132861 0.594672 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.700731716878609,
"density_atomic": 0.056456358046540034,
"volume": 850.2142479759499,
"volume_molar": 10.666895578059824,
"formula_full": "K8 Sb8 F32",
"formula_reduced": "KSbF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 59
},
{
"id": "jvasp-98798",
"created_at": "2022-09-04T14:35:42.257554Z",
"updated_at": "2022-09-04T14:35:42.257579Z",
"structure_string": "K4 Mo4 P8 O32\n1.0\n5.084428 0.040887 0.000000\n-0.126360 11.402292 0.000000\n0.000000 0.000000 11.761724\nK Mo P O\n4 4 8 32\ndirect\n0.717665 0.061209 0.633383 K\n0.782336 0.438792 0.133383 K\n0.282335 0.938791 0.366617 K\n0.217665 0.561208 0.866616 K\n0.741459 0.832907 0.878401 Mo\n0.758541 0.667093 0.378401 Mo\n0.258541 0.167093 0.121599 Mo\n0.241459 0.332907 0.621599 Mo\n0.254437 0.860638 0.061036 P\n0.754437 0.360638 0.438964 P\n0.745564 0.139362 0.938963 P\n0.245563 0.639362 0.561036 P\n0.264227 0.641778 0.192807 P\n0.764227 0.141779 0.307193 P\n0.735773 0.358222 0.807192 P\n0.235773 0.858221 0.692807 P\n0.954236 0.654431 0.528625 O\n0.454236 0.154431 0.971374 O\n0.045764 0.345569 0.471374 O\n0.778257 0.425523 0.914080 O\n0.721744 0.074477 0.414080 O\n0.221744 0.574477 0.085919 O\n0.688845 0.688778 0.856039 O\n0.811156 0.811222 0.356039 O\n0.311156 0.311222 0.143961 O\n0.188844 0.188778 0.643960 O\n0.424179 0.891079 0.790598 O\n0.075821 0.608920 0.290598 O\n0.545765 0.845569 0.028626 O\n0.278257 0.925523 0.585919 O\n0.287778 0.717710 0.674412 O\n0.578117 0.308776 0.532145 O\n0.712223 0.282290 0.325588 O\n0.787778 0.217710 0.825588 O\n0.447198 0.364903 0.765840 O\n0.052803 0.135097 0.265840 O\n0.552803 0.635097 0.234160 O\n0.947198 0.864903 0.734160 O\n0.575821 0.108921 0.209402 O\n0.921883 0.191224 0.032146 O\n0.421883 0.691224 0.467854 O\n0.078117 0.808776 0.967854 O\n0.315568 0.517183 0.598793 O\n0.184432 0.982817 0.098793 O\n0.684432 0.482817 0.401206 O\n0.815568 0.017183 0.901206 O\n0.212222 0.782290 0.174412 O\n0.924179 0.391080 0.709402 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 3.165360261854304,
"density_atomic": 0.0703877838464239,
"volume": 681.9365147896849,
"volume_molar": 8.55566183634855,
"formula_full": "K4 Mo4 P8 O32",
"formula_reduced": "KMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.8909177416666663,
"spacegroup": 14
},
{
"id": "jvasp-97403",
"created_at": "2022-09-04T14:35:41.245577Z",
"updated_at": "2022-09-04T14:35:41.245591Z",
"structure_string": "Li24 Sc8 N16\n1.0\n8.163114 -0.000000 -2.886097\n-4.081557 7.069464 -2.886097\n0.000000 0.000000 8.658290\nLi Sc N\n24 8 16\ndirect\n0.462047 0.236134 0.003637 Li\n0.037953 0.041590 0.774087 Li\n0.496362 0.732497 0.458409 Li\n0.996362 0.537952 0.763865 Li\n0.274087 0.232497 0.736134 Li\n0.225912 0.962047 0.958409 Li\n0.267502 0.541590 0.503637 Li\n0.541590 0.503637 0.267502 Li\n0.763864 0.996362 0.537952 Li\n0.232496 0.736134 0.274087 Li\n0.958409 0.225913 0.962047 Li\n0.537952 0.763865 0.996362 Li\n0.736134 0.274087 0.232497 Li\n0.962046 0.958409 0.225912 Li\n0.503637 0.267503 0.541590 Li\n0.767502 0.263865 0.725912 Li\n0.236134 0.003637 0.462047 Li\n0.458409 0.496362 0.732497 Li\n0.732496 0.458410 0.496362 Li\n0.774087 0.037953 0.041590 Li\n0.725912 0.767502 0.263865 Li\n0.003637 0.462047 0.236134 Li\n0.263865 0.725912 0.767502 Li\n0.041590 0.774087 0.037952 Li\n0.243741 0.243741 0.243741 Sc\n0.743740 0.500000 -0.000001 Sc\n0.500000 -0.000000 0.743741 Sc\n-0.000001 0.743740 0.499999 Sc\n0.756258 0.756259 0.756258 Sc\n0.256259 0.500000 -0.000001 Sc\n0.500000 -0.000000 0.256259 Sc\n-0.000000 0.256259 0.500000 Sc\n0.511815 0.761815 0.749999 N\n0.738184 0.250000 0.988184 N\n0.988183 0.738184 0.249999 N\n0.749999 0.511816 0.761815 N\n0.750000 0.011816 0.261816 N\n0.238184 0.250000 0.488184 N\n0.488184 0.238184 0.250000 N\n0.250000 0.488184 0.238184 N\n0.011816 0.261816 0.750000 N\n0.761815 0.750000 0.511815 N\n0.499999 0.500000 -0.000001 N\n0.500000 -0.000000 0.500000 N\n-0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.261815 0.750000 0.011815 N\n0.249999 0.988183 0.738183 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Sc",
"N"
],
"chemical_system": "Li-N-Sc",
"density": 2.4936290524858067,
"density_atomic": 0.09606534805849229,
"volume": 499.6598770534173,
"volume_molar": 6.268796066124944,
"formula_full": "Li24 Sc8 N16",
"formula_reduced": "Li3ScN2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.5834486249999995,
"spacegroup": 206
},
{
"id": "jvasp-97804",
"created_at": "2022-09-04T14:38:08.186446Z",
"updated_at": "2022-09-04T14:38:08.186473Z",
"structure_string": "Ti12 Mn12 Si24\n1.0\n7.695616 0.000000 0.000000\n0.000000 8.684696 -0.000000\n0.000000 0.000000 9.495653\nTi Mn Si\n12 12 24\ndirect\n0.239634 0.828146 0.453141 Ti\n0.239634 0.171855 0.546859 Ti\n0.760366 0.328146 0.046859 Ti\n0.760366 0.671855 0.953140 Ti\n0.760366 0.171855 0.546859 Ti\n0.760366 0.828146 0.453141 Ti\n0.239634 0.671855 0.953140 Ti\n0.239634 0.328146 0.046859 Ti\n0.000000 0.331107 0.320638 Ti\n0.000000 0.668893 0.679362 Ti\n0.000000 0.831107 0.179362 Ti\n0.000000 0.168893 0.820638 Ti\n0.243692 0.500000 0.500000 Mn\n0.248167 0.584415 0.246861 Mn\n0.248167 0.415586 0.753139 Mn\n0.751833 0.084415 0.253139 Mn\n0.751833 0.915586 0.746861 Mn\n0.751833 0.415586 0.753139 Mn\n0.751833 0.584415 0.246861 Mn\n0.248167 0.915586 0.746861 Mn\n0.243692 0.000000 0.000000 Mn\n0.756309 0.500000 0.500000 Mn\n0.248167 0.084415 0.253139 Mn\n0.756309 0.000000 0.000000 Mn\n0.500000 0.037001 0.377065 Si\n0.654969 0.331777 0.317725 Si\n0.000000 0.462269 0.879224 Si\n0.000000 0.537731 0.120776 Si\n0.000000 0.962270 0.620776 Si\n0.000000 0.037731 0.379224 Si\n0.000000 0.370433 0.602715 Si\n0.000000 0.629567 0.397285 Si\n0.000000 0.870434 0.897285 Si\n0.500000 0.374357 0.595715 Si\n0.500000 0.625644 0.404285 Si\n0.345031 0.168223 0.817724 Si\n0.500000 0.874357 0.904285 Si\n0.500000 0.462999 0.877065 Si\n0.500000 0.537001 0.122935 Si\n0.500000 0.962999 0.622935 Si\n0.000000 0.129567 0.102715 Si\n0.345031 0.331777 0.317725 Si\n0.654969 0.831778 0.182275 Si\n0.345031 0.831778 0.182275 Si\n0.654969 0.168223 0.817724 Si\n0.654969 0.668223 0.682275 Si\n0.500000 0.125643 0.095715 Si\n0.345031 0.668223 0.682275 Si\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Ti",
"density": 4.991593221353005,
"density_atomic": 0.07563423031699588,
"volume": 634.6332844113552,
"volume_molar": 7.962189520221448,
"formula_full": "Ti12 Mn12 Si24",
"formula_reduced": "TiMnSi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.4386831936781608,
"spacegroup": 55
},
{
"id": "jvasp-97499",
"created_at": "2022-09-04T14:35:41.682083Z",
"updated_at": "2022-09-04T14:35:41.682111Z",
"structure_string": "K8 Mn2 Mo8 O30\n1.0\n10.373256 -0.000000 -0.000000\n-5.186628 8.983503 -0.000000\n-0.000000 -0.000000 8.066690\nK Mn Mo O\n8 2 8 30\ndirect\n0.912384 0.611498 0.133952 K\n0.388501 0.300886 0.133952 K\n0.087616 0.388501 0.866048 K\n0.611499 0.699114 0.866048 K\n0.000000 0.000000 0.000000 K\n0.300885 0.912384 0.866048 K\n0.699115 0.087616 0.133952 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.458005 Mn\n0.333333 0.666667 0.541995 Mn\n0.983977 0.659860 0.638907 Mo\n0.324116 0.983976 0.361094 Mo\n0.666667 0.333333 0.856789 Mo\n0.340140 0.324116 0.638907 Mo\n0.333333 0.666667 0.143211 Mo\n0.675884 0.016024 0.638907 Mo\n0.016023 0.340139 0.361094 Mo\n0.659861 0.675884 0.361094 Mo\n0.364087 0.507511 0.665058 O\n0.635913 0.492488 0.334942 O\n0.007904 0.269350 0.559593 O\n0.208942 0.991218 0.204430 O\n0.143424 0.635912 0.665058 O\n0.261445 0.992095 0.559593 O\n0.791058 0.008782 0.795570 O\n0.825503 0.346370 0.950044 O\n0.519501 0.331807 0.655477 O\n0.738555 0.007904 0.440407 O\n0.730650 0.738554 0.559593 O\n0.174497 0.653630 0.049956 O\n0.008781 0.217724 0.204430 O\n0.346370 0.520867 0.049956 O\n0.269350 0.261446 0.440407 O\n0.856576 0.364087 0.334942 O\n0.480499 0.668193 0.344523 O\n0.992096 0.730650 0.440407 O\n0.812307 0.480499 0.655477 O\n0.507512 0.143424 0.334942 O\n0.782276 0.791057 0.204430 O\n0.492488 0.856576 0.665058 O\n0.331807 0.812306 0.344523 O\n0.187693 0.519500 0.344523 O\n0.668193 0.187694 0.655477 O\n0.520867 0.174497 0.950044 O\n0.217724 0.208943 0.795570 O\n0.479133 0.825502 0.049956 O\n0.653630 0.479133 0.950044 O\n0.991219 0.782276 0.795570 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O",
"density": 3.6893695807973867,
"density_atomic": 0.06385355139883857,
"volume": 751.7201306499777,
"volume_molar": 9.43117591437449,
"formula_full": "K8 Mn2 Mo8 O30",
"formula_reduced": "K4MnMo4O15",
"formula_anonymous": "AB4C4D15",
"energy_above_hull": 3.129403972557471,
"spacegroup": 147
},
{
"id": "jvasp-21555",
"created_at": "2022-09-04T14:36:11.656350Z",
"updated_at": "2022-09-04T14:36:11.656359Z",
"structure_string": "Dy8 P8 S32\n1.0\n9.590029 0.000000 -4.694390\n-2.297939 9.310645 -4.694390\n0.009422 0.012029 12.162032\nDy P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.625000 0.875000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.625000 0.375000 0.250000 Dy\n0.125000 0.875000 0.250000 Dy\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.750000 Dy\n0.287542 0.250000 0.500000 P\n0.787542 0.250000 0.500000 P\n0.750000 0.787542 0.000000 P\n0.250000 0.712459 0.000000 P\n0.712458 0.750000 0.500000 P\n0.212458 0.750000 0.500000 P\n0.250000 0.212459 0.000000 P\n0.750000 0.287542 0.000000 P\n0.909745 0.884776 0.992749 S\n0.165080 0.729055 0.821206 S\n0.090255 0.115225 0.007251 S\n0.392026 0.090255 0.507251 S\n0.115225 0.916996 0.507251 S\n0.107974 0.583005 0.492749 S\n0.409745 0.107974 0.992749 S\n0.907848 0.843874 0.678794 S\n0.384775 0.409745 0.492749 S\n0.916996 0.392026 0.007251 S\n0.583004 0.384775 0.992749 S\n0.770946 0.334920 0.678794 S\n0.843874 0.770946 0.178794 S\n0.334920 0.907848 0.178794 S\n0.607974 0.909746 0.492749 S\n0.884775 0.083004 0.492749 S\n0.416996 0.615225 0.007251 S\n0.590255 0.892026 0.007251 S\n0.892026 0.416996 0.507251 S\n0.615225 0.590255 0.507251 S\n0.343874 0.407848 0.178794 S\n0.083004 0.607975 0.992749 S\n0.270946 0.343874 0.678794 S\n0.665080 0.092152 0.821206 S\n0.156126 0.229054 0.821206 S\n0.229054 0.665080 0.321206 S\n0.092152 0.156126 0.321206 S\n0.656126 0.592152 0.821206 S\n0.729054 0.656127 0.321206 S\n0.592152 0.165080 0.321206 S\n0.407848 0.834920 0.678794 S\n0.834920 0.270946 0.178794 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Dy",
"P",
"S"
],
"chemical_system": "Dy-P-S",
"density": 3.9318500149267805,
"density_atomic": 0.04415729471117148,
"volume": 1087.0231139376467,
"volume_molar": 13.63792958647089,
"formula_full": "Dy8 P8 S32",
"formula_reduced": "DyPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.025693666666667,
"spacegroup": 142
},
{
"id": "jvasp-98935",
"created_at": "2022-09-04T14:35:55.712065Z",
"updated_at": "2022-09-04T14:35:55.712095Z",
"structure_string": "Tl6 Cu6 H6 C6 O24\n1.0\n10.992189 -0.000000 0.000000\n-5.496094 9.519515 -0.000000\n-0.000000 -0.000000 6.072120\nTl Cu H C O\n6 6 6 6 24\ndirect\n0.867695 0.720564 0.250000 Tl\n0.852869 0.132305 0.250000 Tl\n0.279437 0.147132 0.250000 Tl\n0.132305 0.279437 0.750000 Tl\n0.147132 0.867695 0.750000 Tl\n0.720564 0.852869 0.750000 Tl\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.803494 0.403778 0.250000 H\n0.600284 0.196506 0.250000 H\n0.596223 0.399716 0.250000 H\n0.196507 0.596223 0.750000 H\n0.399717 0.803494 0.750000 H\n0.403778 0.600284 0.750000 H\n0.428969 0.192699 0.750000 C\n0.807301 0.236270 0.750000 C\n0.763731 0.571032 0.750000 C\n0.571032 0.807301 0.250000 C\n0.192700 0.763731 0.250000 C\n0.236270 0.428969 0.250000 C\n0.719826 0.104305 0.750000 O\n0.104305 0.384479 0.250000 O\n0.615522 0.719826 0.250000 O\n0.280175 0.895696 0.250000 O\n0.302702 0.449851 0.062226 O\n0.550150 0.852851 0.062226 O\n0.147150 0.697298 0.062226 O\n0.697298 0.550149 0.562226 O\n0.449851 0.147149 0.562226 O\n0.852851 0.302702 0.562226 O\n0.697298 0.550149 0.937774 O\n0.449851 0.147149 0.937774 O\n0.302702 0.449851 0.437774 O\n0.550150 0.852851 0.437774 O\n0.147150 0.697298 0.437774 O\n0.495934 0.607226 0.750000 O\n0.392775 0.888708 0.750000 O\n0.111293 0.504067 0.750000 O\n0.504067 0.392775 0.250000 O\n0.607226 0.111292 0.250000 O\n0.888708 0.495933 0.250000 O\n0.384479 0.280174 0.750000 O\n0.852851 0.302702 0.937774 O\n0.895696 0.615522 0.750000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Tl",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-O-Tl",
"density": 5.408932062729496,
"density_atomic": 0.07554433144267544,
"volume": 635.3885074278983,
"volume_molar": 7.971664643785644,
"formula_full": "Tl6 Cu6 H6 C6 O24",
"formula_reduced": "TlCuHCO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 2.36884838125,
"spacegroup": 176
},
{
"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-97809",
"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Zn",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-O-Zn",
"density": 3.8097479302556887,
"density_atomic": 0.10684563385314799,
"volume": 449.24624684217525,
"volume_molar": 5.636300279969344,
"formula_full": "Zn6 B14 Cl2 O26",
"formula_reduced": "Zn3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy_above_hull": 2.9877007854513886,
"spacegroup": 161
},
{
"id": "jvasp-62936",
"created_at": "2022-09-04T14:35:45.313647Z",
"updated_at": "2022-09-04T14:35:45.313675Z",
"structure_string": "B12 H24 N12\n1.0\n5.270454 -0.000000 -0.000000\n-0.000000 5.270454 0.000000\n0.000000 -0.000000 16.105061\nB H N\n12 24 12\ndirect\n0.339813 0.560493 0.059086 B\n0.342598 0.657401 0.750000 B\n0.842598 0.842598 0.500000 B\n0.157401 0.157401 0.000000 B\n0.439506 0.660186 0.440914 B\n0.560493 0.339813 0.940914 B\n0.657401 0.342598 0.250000 B\n0.160186 0.060494 0.690914 B\n0.060494 0.160186 0.309086 B\n0.939505 0.839813 0.809086 B\n0.660186 0.439506 0.559086 B\n0.839813 0.939505 0.190914 B\n0.126772 0.504190 0.848951 H\n0.873227 0.495809 0.348951 H\n0.495809 0.873227 0.651049 H\n0.504190 0.126772 0.151049 H\n0.373228 0.004190 0.901049 H\n-0.003849 -0.003849 0.000000 H\n0.003849 0.003849 0.500000 H\n0.503849 0.496150 0.750000 H\n0.496150 0.503849 0.250000 H\n0.995809 0.626771 0.598951 H\n0.626771 0.995809 0.401049 H\n0.004190 0.373228 0.098951 H\n0.267526 0.671511 0.392330 H\n0.732474 0.328488 0.892330 H\n0.828487 0.767525 0.142330 H\n0.171512 0.232474 0.642330 H\n0.232474 0.171512 0.357670 H\n0.767525 0.828487 0.857670 H\n0.671511 0.267526 0.607670 H\n0.328488 0.732474 0.107670 H\n0.178725 0.821274 0.250000 H\n0.821274 0.178725 0.750000 H\n0.321274 0.321274 0.500000 H\n0.678725 0.678725 0.000000 H\n0.652406 0.136956 0.191712 N\n0.347593 0.863043 0.691712 N\n0.863043 0.347593 0.308288 N\n0.136956 0.652406 0.808288 N\n0.847593 0.636956 0.558288 N\n0.541889 0.541889 0.000000 N\n0.041889 0.958110 0.250000 N\n0.958110 0.041889 0.750000 N\n0.458110 0.458110 0.500000 N\n0.363043 0.152406 0.941712 N\n0.152406 0.363043 0.058288 N\n0.636956 0.847593 0.441712 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 1.1952273788794123,
"density_atomic": 0.10729582140445051,
"volume": 447.36131726010547,
"volume_molar": 5.612651714832027,
"formula_full": "B12 H24 N12",
"formula_reduced": "BH2N",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.547063958333334,
"spacegroup": 96
},
{
"id": "jvasp-96101",
"created_at": "2022-09-04T14:35:46.700451Z",
"updated_at": "2022-09-04T14:35:46.700481Z",
"structure_string": "Si16 O32\n1.0\n4.346962 0.000000 0.000000\n-0.000000 12.349254 -0.000000\n0.000000 -0.000000 12.349254\nSi O\n16 32\ndirect\n0.741775 0.854693 0.522051 Si\n0.741775 0.022051 0.354693 Si\n0.258224 0.354693 0.022051 Si\n0.258224 0.854693 0.977949 Si\n0.258224 0.522051 0.854693 Si\n0.741775 0.145307 0.022051 Si\n0.741775 0.477949 0.145307 Si\n0.741775 0.645307 0.977949 Si\n0.741775 0.522051 0.645307 Si\n0.258224 0.977949 0.645307 Si\n0.741775 0.354693 0.477949 Si\n0.258224 0.145307 0.477949 Si\n0.258224 0.022051 0.145307 Si\n0.258224 0.645307 0.522051 Si\n0.258224 0.477949 0.354693 Si\n0.741775 0.977949 0.854693 Si\n0.124980 0.095736 0.595736 O\n0.124980 0.404264 0.904263 O\n0.500000 0.250000 0.498696 O\n0.000000 0.125474 0.125474 O\n0.500000 0.498696 0.250000 O\n0.000000 0.625474 0.874526 O\n0.875020 0.595736 0.095736 O\n0.500000 0.437589 0.062411 O\n0.124980 0.595736 0.404264 O\n0.875020 0.904263 0.404264 O\n0.000000 0.125474 0.374526 O\n0.500000 0.437589 0.437589 O\n0.500000 0.937589 0.562411 O\n0.875020 0.095736 0.904263 O\n0.000000 0.374526 0.374526 O\n0.500000 0.750000 0.501304 O\n0.500000 0.501304 0.750000 O\n0.500000 0.562411 0.937589 O\n0.500000 0.062411 0.437589 O\n0.000000 0.374526 0.125474 O\n0.500000 0.250000 0.001304 O\n0.500000 0.937589 0.937589 O\n0.000000 0.874526 0.625474 O\n0.000000 0.625474 0.625474 O\n0.500000 0.001304 0.250000 O\n0.500000 0.998696 0.750000 O\n0.500000 0.062411 0.062411 O\n0.500000 0.562411 0.562411 O\n0.000000 0.874526 0.874526 O\n0.124980 0.904263 0.095736 O\n0.500000 0.750000 0.998696 O\n0.875020 0.404264 0.595736 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.4080350039156575,
"density_atomic": 0.07240589848062802,
"volume": 662.9294160729496,
"volume_molar": 8.317196369866476,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.5598952,
"spacegroup": 125
},
{
"id": "jvasp-97008",
"created_at": "2022-09-04T14:36:14.725980Z",
"updated_at": "2022-09-04T14:36:14.725999Z",
"structure_string": "Nb16 O32\n1.0\n6.393024 -0.000000 1.974255\n3.196512 11.080968 0.987127\n-0.073090 0.000000 11.574741\nNb O\n16 32\ndirect\n0.675921 0.399020 0.040237 Nb\n0.283841 0.540237 0.600980 Nb\n0.115179 0.100980 0.459763 Nb\n0.917941 0.855346 0.888400 Nb\n0.726712 0.111600 0.355345 Nb\n0.661687 0.644655 0.611600 Nb\n0.806341 0.611600 0.855345 Nb\n0.574941 0.040237 0.100980 Nb\n0.425058 0.959763 0.899020 Nb\n0.193658 0.388400 0.144655 Nb\n0.273287 0.888400 0.644655 Nb\n0.324078 0.600980 0.959763 Nb\n0.082057 0.144655 0.111600 Nb\n0.716158 0.459763 0.399020 Nb\n0.338312 0.355345 0.388400 Nb\n0.884820 0.899020 0.540237 Nb\n0.830686 0.578634 0.462006 O\n0.947298 0.892249 0.708339 O\n0.607807 0.823804 0.618587 O\n0.909320 0.462006 0.921366 O\n0.068388 0.381413 0.323804 O\n0.655637 0.791661 0.892249 O\n0.344362 0.208339 0.107751 O\n0.773605 0.118587 0.176196 O\n0.339547 0.708339 0.607751 O\n0.311041 0.726012 0.039734 O\n0.292693 0.037994 0.578634 O\n0.688958 0.273988 0.960266 O\n0.537053 0.039733 0.773988 O\n0.923212 0.226012 0.539733 O\n0.462946 0.960267 0.226012 O\n0.392192 0.176196 0.381413 O\n0.660452 0.291661 0.392249 O\n0.052701 0.107751 0.291661 O\n0.931610 0.618587 0.676196 O\n0.707306 0.962006 0.421366 O\n0.050198 0.676196 0.881413 O\n0.128673 0.078634 0.962006 O\n0.169312 0.421366 0.537994 O\n0.649225 0.539734 0.273988 O\n0.226394 0.881413 0.823804 O\n0.090679 0.537994 0.078634 O\n0.350774 0.460267 0.726012 O\n0.949801 0.323804 0.118587 O\n0.871326 0.921366 0.037994 O\n0.076786 0.773988 0.460267 O\n0.547886 0.607751 0.791661 O\n0.452113 0.392249 0.208339 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 4.039318933220926,
"density_atomic": 0.058425152260608675,
"volume": 821.5639693311076,
"volume_molar": 10.30744555553386,
"formula_full": "Nb16 O32",
"formula_reduced": "NbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.3029388,
"spacegroup": 88
}
]
}