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=4574",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4572",
"results": [
{
"id": "jvasp-91486",
"created_at": "2022-09-04T14:35:59.953971Z",
"updated_at": "2022-09-04T14:35:59.953999Z",
"structure_string": "Li12 Zr2 Be2 F24\n1.0\n6.251952 -0.000000 -2.080278\n-0.692193 6.213515 -2.080278\n-0.022389 -0.025022 10.367483\nLi Zr Be F\n12 2 2 24\ndirect\n0.853299 0.103299 0.206597 Li\n0.733665 0.000000 0.500000 Li\n0.396701 0.646700 0.293402 Li\n0.266335 0.500000 0.500000 Li\n0.500000 0.766335 -0.000000 Li\n0.733665 0.500000 0.500000 Li\n0.000000 0.766335 -0.000000 Li\n0.000000 0.233665 -0.000000 Li\n0.266335 0.000000 0.500000 Li\n0.500000 0.233665 -0.000000 Li\n0.603299 0.353299 0.706597 Li\n0.146701 0.896700 0.793402 Li\n0.875000 0.625000 0.250000 Zr\n0.125000 0.375000 0.750000 Zr\n0.375000 0.125000 0.250000 Be\n0.625000 0.875000 0.749999 Be\n0.425735 0.981882 0.351471 F\n0.922246 0.385104 0.344492 F\n0.922246 0.959386 0.344492 F\n0.210617 0.231612 0.921236 F\n0.789382 0.310376 0.078764 F\n0.518117 0.074265 0.148529 F\n0.869588 0.925735 0.851470 F\n0.574265 0.630411 0.648529 F\n0.885104 0.422246 0.844492 F\n0.481883 0.925735 0.851470 F\n0.114896 0.577753 0.155507 F\n0.540613 0.577753 0.155507 F\n0.459387 0.422246 0.844492 F\n0.731612 0.710617 0.421235 F\n0.810376 0.289383 0.578764 F\n0.189624 0.710617 0.421236 F\n0.210618 0.689623 0.921235 F\n0.789383 0.768387 0.078764 F\n0.077754 0.614895 0.655507 F\n0.574265 0.018118 0.648529 F\n0.425735 0.369588 0.351471 F\n0.130412 0.074265 0.148529 F\n0.268388 0.289383 0.578764 F\n0.077754 0.040613 0.655507 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Zr",
"Be",
"F"
],
"chemical_system": "Be-F-Li-Zr",
"density": 3.054893714101297,
"density_atomic": 0.09948007205272266,
"volume": 402.0905813055776,
"volume_molar": 6.053615197231032,
"formula_full": "Li12 Zr2 Be2 F24",
"formula_reduced": "Li6ZrBeF12",
"formula_anonymous": "ABC6D12",
"energy_above_hull": 0.3698571994999996,
"spacegroup": 141
},
{
"id": "jvasp-96808",
"created_at": "2022-09-04T14:36:03.828847Z",
"updated_at": "2022-09-04T14:36:03.828875Z",
"structure_string": "K8 Sb4 P4 O24\n1.0\n5.966272 -0.000000 0.000000\n0.000000 9.435137 0.000000\n0.000000 0.000000 10.954041\nK Sb P O\n8 4 4 24\ndirect\n0.250000 0.617952 0.840846 K\n0.250000 0.674538 0.196221 K\n0.250000 0.174538 0.303779 K\n0.250000 0.117952 0.659154 K\n0.750000 0.325462 0.803779 K\n0.750000 0.825462 0.696221 K\n0.750000 0.882049 0.340846 K\n0.750000 0.382049 0.159154 K\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.306779 0.989245 P\n0.750000 0.193221 0.489245 P\n0.250000 0.806779 0.510755 P\n0.750000 0.693221 0.010755 P\n0.035907 0.213607 0.029530 O\n0.535907 0.286393 0.529530 O\n0.250000 0.938244 0.431633 O\n0.035907 0.713607 0.470470 O\n0.250000 0.500838 0.620196 O\n0.250000 0.463915 0.379717 O\n0.464093 0.213607 0.029530 O\n0.250000 0.000838 0.879804 O\n0.750000 0.999162 0.120196 O\n0.964092 0.286393 0.529530 O\n0.750000 0.061756 0.568367 O\n0.750000 0.172440 0.352081 O\n0.250000 0.827560 0.647919 O\n0.750000 0.672440 0.147919 O\n0.250000 0.438244 0.068367 O\n0.250000 0.327560 0.852081 O\n0.964092 0.786393 0.970470 O\n0.750000 0.561756 0.931633 O\n0.535907 0.786393 0.970470 O\n0.250000 0.963916 0.120283 O\n0.750000 0.036085 0.879717 O\n0.464093 0.713607 0.470470 O\n0.750000 0.499162 0.379804 O\n0.750000 0.536085 0.620283 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Sb",
"P",
"O"
],
"chemical_system": "K-O-P-Sb",
"density": 3.5215506597511887,
"density_atomic": 0.06486857681544377,
"volume": 616.6313793780795,
"volume_molar": 9.28360240911939,
"formula_full": "K8 Sb4 P4 O24",
"formula_reduced": "K2SbPO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.8504128600000005,
"spacegroup": 62
},
{
"id": "jvasp-88237",
"created_at": "2022-09-04T14:36:01.193827Z",
"updated_at": "2022-09-04T14:36:01.193855Z",
"structure_string": "Te8 H8 O24\n1.0\n12.006867 0.000000 -0.000009\n0.000000 8.116945 0.000000\n-0.000028 0.000000 4.789431\nTe H O\n8 8 24\ndirect\n0.607317 0.439722 0.979502 Te\n0.392838 0.560259 0.479501 Te\n0.892838 0.939740 0.479501 Te\n0.107317 0.060277 0.979502 Te\n0.890873 0.333140 0.855085 Te\n0.109283 0.666877 0.355087 Te\n0.609283 0.833122 0.355087 Te\n0.390872 0.166860 0.855085 Te\n0.197887 0.162229 0.417718 H\n0.802284 0.837749 0.917719 H\n0.697887 0.337771 0.417718 H\n0.302284 0.662250 0.917719 H\n0.625440 0.044740 0.992269 H\n0.125440 0.455259 0.992269 H\n0.874708 0.544752 0.492256 H\n0.374708 0.955247 0.492256 H\n0.473184 0.409501 0.224618 O\n0.308121 0.705803 0.721197 O\n0.692048 0.294202 0.221208 O\n0.047685 0.247179 0.780670 O\n0.952474 0.752845 0.280655 O\n0.452474 0.747154 0.280655 O\n0.547685 0.252821 0.780670 O\n0.973184 0.090499 0.224618 O\n0.026972 0.909523 0.724613 O\n0.526972 0.590476 0.724613 O\n0.831198 0.133887 0.676882 O\n0.230690 0.064302 0.726571 O\n0.668962 0.633879 0.176865 O\n0.331197 0.366113 0.676882 O\n0.428388 0.046765 0.514554 O\n0.571763 0.953219 0.014561 O\n0.071762 0.546780 0.014561 O\n0.928388 0.453234 0.514554 O\n0.808121 0.794197 0.721197 O\n0.769461 0.935700 0.226583 O\n0.269461 0.564299 0.226583 O\n0.730690 0.435698 0.726571 O\n0.168961 0.866120 0.176865 O\n0.192048 0.205798 0.221208 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.026187188518651,
"density_atomic": 0.08569466142521458,
"volume": 466.77353448566754,
"volume_molar": 7.027439819288511,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.083199653333333,
"spacegroup": 33
},
{
"id": "jvasp-87838",
"created_at": "2022-09-04T14:36:01.499136Z",
"updated_at": "2022-09-04T14:36:01.499149Z",
"structure_string": "Sm12 Cr4 Se24\n1.0\n3.999367 0.000000 0.000000\n0.000000 14.115969 -0.000000\n0.000000 -0.000000 16.877617\nSm Cr Se\n12 4 24\ndirect\n0.000000 0.321140 0.148763 Sm\n0.500000 0.821140 0.351237 Sm\n0.500000 0.178860 0.648763 Sm\n0.000000 0.553737 0.279151 Sm\n0.000000 0.446263 0.720849 Sm\n0.500000 0.053737 0.220849 Sm\n0.500000 0.946263 0.779151 Sm\n0.000000 0.759396 0.094728 Sm\n0.000000 0.240604 0.905272 Sm\n0.500000 0.259396 0.405272 Sm\n0.500000 0.740604 0.594728 Sm\n0.000000 0.678860 0.851237 Sm\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.898954 0.243808 Se\n0.500000 0.975234 0.596953 Se\n0.500000 0.024766 0.403048 Se\n0.000000 0.475234 0.903048 Se\n0.000000 0.524766 0.096952 Se\n0.500000 0.079213 0.924492 Se\n0.500000 0.920787 0.075508 Se\n0.000000 0.579213 0.575508 Se\n0.500000 0.321074 0.020692 Se\n0.000000 0.101046 0.756192 Se\n0.500000 0.678926 0.979309 Se\n0.000000 0.178926 0.520692 Se\n0.500000 0.309405 0.790398 Se\n0.500000 0.690595 0.209602 Se\n0.000000 0.809405 0.709602 Se\n0.000000 0.190595 0.290398 Se\n0.000000 0.420787 0.424492 Se\n0.500000 0.623074 0.394900 Se\n0.000000 0.876926 0.894900 Se\n0.000000 0.123074 0.105100 Se\n0.500000 0.398954 0.256192 Se\n0.500000 0.601047 0.743808 Se\n0.000000 0.821074 0.479308 Se\n0.500000 0.376926 0.605100 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-Sm",
"density": 6.809538941272909,
"density_atomic": 0.041980432571255624,
"volume": 952.8248650631665,
"volume_molar": 14.345113642595988,
"formula_full": "Sm12 Cr4 Se24",
"formula_reduced": "Sm3CrSe6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.9613694225,
"spacegroup": 58
},
{
"id": "jvasp-97846",
"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Cr",
"Cu",
"Sb",
"O"
],
"chemical_system": "Ca-Cr-Cu-O-Sb",
"density": 6.049811555766381,
"density_atomic": 0.09460354047186494,
"volume": 422.8171567415702,
"volume_molar": 6.365661084101797,
"formula_full": "Ca2 Cr4 Cu6 Sb4 O24",
"formula_reduced": "CaCr2Cu3(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 2.4474020385,
"spacegroup": 201
},
{
"id": "jvasp-88238",
"created_at": "2022-09-04T14:36:07.818518Z",
"updated_at": "2022-09-04T14:36:07.818544Z",
"structure_string": "Te8 H8 O24\n1.0\n11.926718 0.000000 -0.185151\n0.000000 8.171889 0.000000\n-0.074585 0.000000 4.791380\nTe H O\n8 8 24\ndirect\n0.615811 0.443900 0.982211 Te\n0.389938 0.525899 0.485945 Te\n0.889938 0.974101 0.485945 Te\n0.115811 0.056100 0.982211 Te\n0.921766 0.360445 0.884619 Te\n0.073916 0.667565 0.334337 Te\n0.573916 0.832435 0.334337 Te\n0.421766 0.139555 0.884619 Te\n0.210721 0.140594 0.442607 H\n0.780630 0.891107 0.889058 H\n0.710722 0.359406 0.442607 H\n0.280630 0.608893 0.889058 H\n0.860852 0.542823 0.507365 H\n0.736054 0.114844 0.209176 H\n0.236054 0.385157 0.209176 H\n0.360852 0.957177 0.507365 H\n0.482222 0.396118 0.221435 O\n0.293902 0.662715 0.705962 O\n0.707435 0.313347 0.245096 O\n0.065967 0.256128 0.789042 O\n0.926519 0.777751 0.279778 O\n0.426519 0.722249 0.279778 O\n0.565967 0.243872 0.789042 O\n0.982222 0.103883 0.221435 O\n0.022899 0.918900 0.723359 O\n0.522899 0.581100 0.723359 O\n0.845528 0.166914 0.678851 O\n0.237747 0.042902 0.744236 O\n0.657407 0.644797 0.182487 O\n0.345528 0.333086 0.678851 O\n0.429184 0.026658 0.517642 O\n0.540747 0.939588 0.994538 O\n0.040747 0.560412 0.994538 O\n0.929184 0.473342 0.517642 O\n0.793902 0.837285 0.705962 O\n0.761281 0.996236 0.216429 O\n0.261281 0.503764 0.216429 O\n0.737747 0.457098 0.744237 O\n0.157407 0.855203 0.182487 O\n0.207435 0.186654 0.245096 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.025112855242695,
"density_atomic": 0.08567634443404656,
"volume": 466.8733273370679,
"volume_molar": 7.028942235783448,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.083543653333333,
"spacegroup": 7
},
{
"id": "jvasp-87256",
"created_at": "2022-09-04T14:36:04.789647Z",
"updated_at": "2022-09-04T14:36:04.789674Z",
"structure_string": "Mn8 F32\n1.0\n5.538455 -0.000356 1.908685\n2.769717 9.006001 0.954118\n-0.165760 0.000092 9.469126\nMn F\n8 32\ndirect\n0.610545 0.242503 0.500649 Mn\n0.111204 -0.000656 0.242501 Mn\n0.353048 0.500663 0.257488 Mn\n0.353711 0.257487 -0.000667 Mn\n0.389455 0.757496 0.499351 Mn\n0.888795 0.000655 0.757499 Mn\n0.646952 0.499337 0.742512 Mn\n0.646289 0.742512 0.000667 Mn\n0.923007 0.890911 0.336802 F\n0.150736 0.609090 0.163165 F\n0.259833 0.163147 0.890913 F\n0.686082 0.663166 0.390942 F\n0.076993 0.109088 0.663198 F\n0.849264 0.390910 0.836835 F\n0.146452 0.407434 0.362906 F\n0.509387 0.137053 0.407427 F\n0.916813 0.092571 0.137063 F\n0.313919 0.336834 0.609058 F\n0.053893 0.362939 0.092532 F\n0.490613 0.862947 0.592573 F\n0.083187 0.907428 0.862937 F\n0.740167 0.836852 0.109087 F\n0.605886 0.388529 0.352738 F\n0.394115 0.611470 0.647262 F\n0.494428 0.352757 0.111448 F\n0.347149 0.111479 0.147263 F\n0.853548 0.592566 0.637094 F\n0.041367 0.852754 0.611457 F\n0.505572 0.647242 0.888552 F\n0.652851 0.888520 0.852737 F\n0.607835 0.594251 0.144760 F\n0.752607 0.355262 0.594222 F\n0.702085 0.144726 0.905788 F\n0.346831 0.905757 0.355254 F\n0.392165 0.405748 0.855240 F\n0.247393 0.644737 0.405778 F\n0.297915 0.855273 0.094212 F\n0.653169 0.094242 0.644746 F\n0.958633 0.147245 0.388543 F\n0.946107 0.637061 0.907469 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.6604335608973866,
"density_atomic": 0.08417997039204185,
"volume": 475.1724170691974,
"volume_molar": 7.153887952150334,
"formula_full": "Mn8 F32",
"formula_reduced": "MnF4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.311973674275862,
"spacegroup": 88
},
{
"id": "jvasp-97374",
"created_at": "2022-09-04T14:36:05.057726Z",
"updated_at": "2022-09-04T14:36:05.057744Z",
"structure_string": "Na4 Li12 Si24\n1.0\n3.805379 0.000000 0.000000\n0.000000 10.338113 0.000000\n0.000000 0.000000 17.930670\nNa Li Si\n4 12 24\ndirect\n0.250000 0.748447 0.575796 Na\n0.750000 0.248448 0.924204 Na\n0.250000 0.751552 0.075796 Na\n0.750000 0.251552 0.424204 Na\n0.750000 0.563773 0.313156 Li\n0.250000 0.436226 0.686844 Li\n0.250000 0.063774 0.186844 Li\n0.750000 0.936226 0.813156 Li\n0.250000 0.014947 0.932062 Li\n0.750000 0.907379 0.473060 Li\n0.750000 0.592621 0.973060 Li\n0.250000 0.407379 0.026940 Li\n0.250000 0.485053 0.432062 Li\n0.750000 0.514946 0.567938 Li\n0.750000 0.985053 0.067938 Li\n0.250000 0.092621 0.526940 Li\n0.250000 0.501732 0.883672 Si\n0.250000 0.998267 0.383672 Si\n0.750000 0.001733 0.616328 Si\n0.750000 0.259365 0.116545 Si\n0.250000 0.743472 0.248704 Si\n0.250000 0.759365 0.383455 Si\n0.750000 0.240635 0.616545 Si\n0.750000 0.256527 0.751296 Si\n0.750000 0.498267 0.116328 Si\n0.250000 0.740635 0.883455 Si\n0.250000 0.138172 0.795475 Si\n0.250000 0.974660 0.695692 Si\n0.750000 0.638171 0.704525 Si\n0.250000 0.361828 0.295475 Si\n0.250000 0.334500 0.553822 Si\n0.750000 0.665499 0.446178 Si\n0.750000 0.834500 0.946178 Si\n0.250000 0.165499 0.053822 Si\n0.750000 0.243472 0.251296 Si\n0.750000 0.025340 0.304308 Si\n0.750000 0.474660 0.804308 Si\n0.250000 0.525340 0.195692 Si\n0.750000 0.861828 0.204525 Si\n0.250000 0.756527 0.748704 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Li",
"Si"
],
"chemical_system": "Li-Na-Si",
"density": 1.9992913416910272,
"density_atomic": 0.05670538213473225,
"volume": 705.4004134027316,
"volume_molar": 10.620051454183603,
"formula_full": "Na4 Li12 Si24",
"formula_reduced": "Na(LiSi2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.39936506,
"spacegroup": 62
},
{
"id": "jvasp-88736",
"created_at": "2022-09-04T14:35:55.571582Z",
"updated_at": "2022-09-04T14:35:55.571608Z",
"structure_string": "Ca4 Mg4 Si8 O24\n1.0\n9.772219 0.000000 -0.516764\n0.000000 8.296041 0.000000\n0.309195 0.000000 5.371853\nCa Mg Si O\n4 4 8 24\ndirect\n0.730051 0.445647 0.600516 Ca\n0.269950 0.945647 0.899484 Ca\n0.269950 0.554353 0.399484 Ca\n0.730051 0.054353 0.100516 Ca\n0.233840 0.333521 0.879080 Mg\n0.766161 0.833521 0.620920 Mg\n0.766160 0.666479 0.120920 Mg\n0.233840 0.166479 0.379080 Mg\n0.036805 0.847696 0.271090 Si\n0.963196 0.347696 0.228911 Si\n0.036805 0.652304 0.771089 Si\n0.963196 0.152304 0.728911 Si\n0.499742 0.669944 0.964188 Si\n0.499741 0.830056 0.464188 Si\n0.500259 0.330056 0.035812 Si\n0.500259 0.169944 0.535812 Si\n0.370452 0.310276 0.560996 O\n0.902159 0.271092 0.961225 O\n0.097842 0.771092 0.538775 O\n0.128574 0.352986 0.216545 O\n0.871426 0.852986 0.283456 O\n0.871426 0.647014 0.783455 O\n0.128575 0.147014 0.716545 O\n0.370452 0.189724 0.060996 O\n0.629549 0.689724 0.439005 O\n0.629549 0.810276 0.939004 O\n0.385876 0.490782 0.029005 O\n0.117975 0.010872 0.214943 O\n0.614124 0.509217 0.970995 O\n0.385876 0.009217 0.529005 O\n0.587494 0.273598 0.298382 O\n0.412507 0.773598 0.201619 O\n0.412507 0.726402 0.701619 O\n0.587494 0.226402 0.798381 O\n0.902158 0.228908 0.461225 O\n0.882026 0.510872 0.285058 O\n0.882026 0.989128 0.785057 O\n0.117975 0.489128 0.714942 O\n0.614124 0.990782 0.470995 O\n0.097842 0.728908 0.038775 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.292759466971724,
"density_atomic": 0.09156972698170464,
"volume": 436.82558983704166,
"volume_molar": 6.576562973921726,
"formula_full": "Ca4 Mg4 Si8 O24",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.022734767,
"spacegroup": 14
},
{
"id": "jvasp-91331",
"created_at": "2022-09-04T14:36:08.233159Z",
"updated_at": "2022-09-04T14:36:08.233182Z",
"structure_string": "Fe12 B4 O24\n1.0\n4.289029 0.000000 0.000000\n-0.000000 8.157042 0.000000\n0.000000 0.000000 9.610709\nFe B O\n12 4 24\ndirect\n0.003469 0.931353 0.872994 Fe\n0.996532 0.431353 0.127006 Fe\n0.496532 0.568647 0.372994 Fe\n0.996532 0.068647 0.127006 Fe\n0.496532 0.931353 0.372994 Fe\n0.003469 0.568647 0.872994 Fe\n0.503469 0.431353 0.627006 Fe\n0.034374 0.750000 0.596373 Fe\n0.534375 0.250000 0.903627 Fe\n0.965626 0.250000 0.403627 Fe\n0.465626 0.750000 0.096373 Fe\n0.503469 0.068647 0.627006 Fe\n0.080753 0.250000 0.720796 B\n0.919247 0.750000 0.279204 B\n0.419247 0.250000 0.220796 B\n0.580753 0.750000 0.779204 B\n0.252808 0.750000 0.278028 O\n0.780000 0.750000 0.423063 O\n0.280000 0.250000 0.076937 O\n0.220000 0.250000 0.576937 O\n0.720000 0.750000 0.923063 O\n0.767458 0.417927 0.967623 O\n0.267458 0.582073 0.532377 O\n0.232542 0.917927 0.032377 O\n0.232542 0.582073 0.032377 O\n0.247192 0.750000 0.778028 O\n0.732542 0.417927 0.467623 O\n0.267458 0.917927 0.532377 O\n0.235131 0.394070 0.790460 O\n0.735131 0.605930 0.709540 O\n0.764869 0.894070 0.209540 O\n0.264869 0.105930 0.290460 O\n0.732542 0.082073 0.467623 O\n0.264869 0.394070 0.290460 O\n0.235131 0.105930 0.790460 O\n0.735131 0.894070 0.709540 O\n0.752808 0.250000 0.221972 O\n0.747192 0.250000 0.721972 O\n0.767458 0.082073 0.967623 O\n0.764869 0.605930 0.209540 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 5.41944625436309,
"density_atomic": 0.11896326705718047,
"volume": 336.2382438671068,
"volume_molar": 5.06218508365731,
"formula_full": "Fe12 B4 O24",
"formula_reduced": "Fe3BO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.334770008333333,
"spacegroup": 62
},
{
"id": "jvasp-97866",
"created_at": "2022-09-04T14:36:00.540546Z",
"updated_at": "2022-09-04T14:36:00.540575Z",
"structure_string": "Cd8 S8 O24\n1.0\n5.620448 0.014840 0.000000\n-1.473066 8.373730 0.000000\n0.000000 0.000000 12.609381\nCd S O\n8 8 24\ndirect\n0.676915 0.881951 0.420127 Cd\n0.132970 0.644203 0.256161 Cd\n0.323084 0.618048 0.920126 Cd\n0.867030 0.355797 0.743839 Cd\n0.867029 0.855797 0.756161 Cd\n0.323084 0.118048 0.579873 Cd\n0.676916 0.381951 0.079873 Cd\n0.132970 0.144203 0.243839 Cd\n0.905589 0.258389 0.475256 S\n0.905589 0.758389 0.024744 S\n0.094410 0.241611 0.975256 S\n0.094410 0.741611 0.524744 S\n0.462904 0.031766 0.828649 S\n0.537096 0.968234 0.171351 S\n0.537096 0.468234 0.328649 S\n0.462904 0.531766 0.671351 S\n0.995416 0.738746 0.409766 O\n0.754558 0.984445 0.250732 O\n0.336753 0.861292 0.525781 O\n0.004584 0.261254 0.590234 O\n0.915009 0.340162 0.921877 O\n0.084990 0.659838 0.078123 O\n0.684589 0.588595 0.745822 O\n0.754559 0.484445 0.249268 O\n0.509927 0.861169 0.852597 O\n0.490072 0.138831 0.147403 O\n0.245441 0.515555 0.750732 O\n0.684589 0.088595 0.754178 O\n0.004583 0.761254 0.909766 O\n0.490072 0.638831 0.352597 O\n0.245441 0.015555 0.749267 O\n0.336754 0.361292 0.974219 O\n0.509928 0.361169 0.647403 O\n0.315411 0.411405 0.254178 O\n0.663246 0.138708 0.474219 O\n0.915009 0.840162 0.578123 O\n0.315410 0.911405 0.245822 O\n0.995416 0.238746 0.090234 O\n0.663246 0.638708 0.025781 O\n0.084991 0.159838 0.421877 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cd",
"S",
"O"
],
"chemical_system": "Cd-O-S",
"density": 4.306518118626487,
"density_atomic": 0.06737125886176298,
"volume": 593.7249900892423,
"volume_molar": 8.938738657617556,
"formula_full": "Cd8 S8 O24",
"formula_reduced": "CdSO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.27986805,
"spacegroup": 14
},
{
"id": "jvasp-90899",
"created_at": "2022-09-04T14:35:56.482693Z",
"updated_at": "2022-09-04T14:35:56.482709Z",
"structure_string": "K4 Si8 B4 O24\n1.0\n4.726590 0.000000 0.000000\n0.000000 10.010161 0.000000\n0.000000 0.000000 10.503931\nK Si B O\n4 8 4 24\ndirect\n0.801303 0.966851 0.811881 K\n0.698697 0.033148 0.311881 K\n0.301303 0.533148 0.188119 K\n0.198697 0.466852 0.688119 K\n0.789058 0.608503 0.934498 Si\n0.710942 0.391497 0.434498 Si\n0.289058 0.891497 0.065502 Si\n0.210942 0.108503 0.565502 Si\n0.266856 0.801381 0.576021 Si\n0.233144 0.198619 0.076022 Si\n0.766856 0.698619 0.423978 Si\n0.733144 0.301381 0.923978 Si\n0.707394 0.231831 0.657520 B\n0.792606 0.768169 0.157520 B\n0.207394 0.268169 0.342480 B\n0.292606 0.731831 0.842480 B\n0.380617 0.050685 0.081877 O\n0.119383 0.949315 0.581877 O\n0.975004 0.193638 0.971069 O\n0.524996 0.806362 0.471069 O\n0.475004 0.306362 0.028931 O\n0.024996 0.693638 0.528931 O\n0.606268 0.254482 0.788940 O\n0.893732 0.745518 0.288940 O\n0.106268 0.245518 0.211060 O\n0.393732 0.754482 0.711060 O\n0.545440 0.119885 0.602847 O\n0.011702 0.197059 0.660033 O\n0.045440 0.380115 0.397153 O\n0.454560 0.619885 0.897153 O\n0.662869 0.357553 0.585525 O\n0.837131 0.642447 0.085525 O\n0.162869 0.142447 0.414475 O\n0.337131 0.857553 0.914475 O\n0.619383 0.550685 0.418123 O\n0.488298 0.802941 0.160033 O\n0.511702 0.302941 0.339967 O\n0.988298 0.697059 0.839967 O\n0.954560 0.880115 0.102847 O\n0.880617 0.449315 0.918123 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Si",
"B",
"O"
],
"chemical_system": "B-K-O-Si",
"density": 2.7007505626542434,
"density_atomic": 0.0804857762006884,
"volume": 496.9822232969641,
"volume_molar": 7.482242259780172,
"formula_full": "K4 Si8 B4 O24",
"formula_reduced": "KSi2BO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.630009878333333,
"spacegroup": 19
}
]
}