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=4614",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4612",
"results": [
{
"id": "jvasp-24338",
"created_at": "2022-09-04T14:38:19.377394Z",
"updated_at": "2022-09-04T14:38:19.377414Z",
"structure_string": "Ba10 Al4 In4 Ir2 Cl2 O26\n1.0\n2.954675 -5.117648 0.000000\n2.954675 5.117648 0.000000\n-0.000000 -0.000000 25.475164\nBa Al In Ir Cl O\n10 4 4 2 2 26\ndirect\n0.000000 0.000000 0.750000 Ba\n0.666668 0.333334 0.039819 Ba\n0.333334 0.666668 0.539819 Ba\n0.333334 0.666668 0.368888 Ba\n0.666668 0.333334 0.631112 Ba\n0.666668 0.333334 0.868888 Ba\n0.333334 0.666668 0.960181 Ba\n0.333334 0.666668 0.131112 Ba\n0.666668 0.333334 0.460181 Ba\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666668 0.681827 Al\n0.666668 0.333334 0.181828 Al\n0.666668 0.333334 0.318172 Al\n0.333334 0.666668 0.818172 Al\n0.000000 0.000000 0.612157 In\n0.000000 0.000000 0.387842 In\n0.000000 0.000000 0.887842 In\n0.000000 0.000000 0.112158 In\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333334 0.750000 Cl\n0.333334 0.666668 0.250000 Cl\n0.666668 0.333334 0.250000 O\n0.173037 0.346074 0.844530 O\n0.173037 0.346074 0.655469 O\n0.826964 0.653927 0.344530 O\n0.687899 0.843950 0.047621 O\n0.826964 0.173038 0.155469 O\n0.843950 0.156052 0.547621 O\n0.653927 0.826964 0.655469 O\n0.346074 0.173037 0.155469 O\n0.843950 0.687899 0.952379 O\n0.312102 0.156051 0.952379 O\n0.687899 0.843950 0.452379 O\n0.333334 0.666668 0.750000 O\n0.312102 0.156051 0.547621 O\n0.843950 0.156052 0.952379 O\n0.156051 0.312102 0.452379 O\n0.346074 0.173037 0.344530 O\n0.156052 0.843950 0.047621 O\n0.156052 0.843950 0.452379 O\n0.826964 0.173038 0.344530 O\n0.173038 0.826964 0.844530 O\n0.843950 0.687899 0.547621 O\n0.156051 0.312102 0.047621 O\n0.826964 0.653927 0.155469 O\n0.173038 0.826964 0.655469 O\n0.653927 0.826964 0.844530 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ba",
"Al",
"In",
"Ir",
"Cl",
"O"
],
"chemical_system": "Al-Ba-Cl-In-Ir-O",
"density": 6.06045542354921,
"density_atomic": 0.06230374101102653,
"volume": 770.4192271777862,
"volume_molar": 9.665777146406345,
"formula_full": "Ba10 Al4 In4 Ir2 Cl2 O26",
"formula_reduced": "Ba5Al2In2IrClO13",
"formula_anonymous": "ABC2D2E5F13",
"energy_above_hull": 1.873534002395833,
"spacegroup": 194
},
{
"id": "jvasp-91348",
"created_at": "2022-09-04T14:36:18.929450Z",
"updated_at": "2022-09-04T14:36:18.929483Z",
"structure_string": "Nb8 Br40\n1.0\n6.115011 0.000000 0.000000\n0.000000 12.936446 0.000000\n0.000000 0.000000 18.772205\nNb Br\n8 40\ndirect\n0.997002 0.125043 0.361440 Nb\n0.997002 0.125043 0.138560 Nb\n0.497002 0.374957 0.861440 Nb\n0.502998 0.625043 0.361440 Nb\n0.497002 0.374957 0.638560 Nb\n0.002998 0.874957 0.861440 Nb\n0.502998 0.625043 0.138560 Nb\n0.002998 0.874957 0.638560 Nb\n0.760906 0.281729 0.348361 Br\n0.239094 0.718272 0.848361 Br\n0.739094 0.781729 0.151639 Br\n0.739094 0.781729 0.348361 Br\n0.239094 0.718272 0.651639 Br\n0.760906 0.281729 0.151639 Br\n0.260906 0.218272 0.848361 Br\n0.744493 0.040064 0.443723 Br\n0.755507 0.540064 0.056277 Br\n0.260906 0.218272 0.651639 Br\n0.255507 0.959937 0.556277 Br\n0.755507 0.540064 0.443723 Br\n0.244493 0.459937 0.943722 Br\n0.744493 0.040064 0.056277 Br\n0.244493 0.459937 0.556277 Br\n0.255507 0.959937 0.943722 Br\n0.251162 0.709985 0.055996 Br\n0.266131 0.468562 0.348349 Br\n0.751162 0.790016 0.944004 Br\n0.248838 0.209984 0.444004 Br\n0.748838 0.290016 0.555995 Br\n0.748838 0.290016 0.944004 Br\n0.248838 0.209984 0.055996 Br\n0.751162 0.790016 0.555995 Br\n0.251162 0.709985 0.444004 Br\n0.231089 0.204409 0.250000 Br\n0.731089 0.295591 0.750000 Br\n0.733869 0.531439 0.848349 Br\n0.268911 0.704409 0.250000 Br\n0.763086 0.045748 0.250000 Br\n0.263086 0.454253 0.750000 Br\n0.736913 0.545748 0.250000 Br\n0.236914 0.954253 0.750000 Br\n0.233869 0.968562 0.348349 Br\n0.733869 0.531439 0.651651 Br\n0.266131 0.468562 0.151651 Br\n0.766131 0.031438 0.848349 Br\n0.766131 0.031438 0.651651 Br\n0.768911 0.795591 0.750000 Br\n0.233869 0.968562 0.151651 Br\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
"chemical_system": "Br-Nb",
"density": 4.40507071214515,
"density_atomic": 0.032323153640297295,
"volume": 1485.0036148749537,
"volume_molar": 18.63104332892875,
"formula_full": "Nb8 Br40",
"formula_reduced": "NbBr5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.7897083208333329,
"spacegroup": 62
},
{
"id": "jvasp-98353",
"created_at": "2022-09-04T14:36:19.005321Z",
"updated_at": "2022-09-04T14:36:19.005346Z",
"structure_string": "Ba4 Al16 O28\n1.0\n12.884504 0.000000 0.000000\n0.000000 10.304490 0.000000\n0.000000 0.000000 4.897320\nBa Al O\n4 16 28\ndirect\n0.000000 0.743184 0.988279 Ba\n0.000000 0.243184 0.011721 Ba\n0.500000 0.421405 0.511717 Ba\n0.500000 0.921405 0.488283 Ba\n0.117841 0.490606 0.450792 Al\n0.882159 0.490606 0.450792 Al\n0.882159 0.990606 0.549208 Al\n0.382158 0.173986 0.950797 Al\n0.617841 0.173986 0.950797 Al\n0.617841 0.673986 0.049203 Al\n0.382158 0.673986 0.049203 Al\n0.117841 0.990606 0.549208 Al\n0.751735 0.238973 0.446944 Al\n0.751735 0.738973 0.553056 Al\n0.248265 0.738973 0.553056 Al\n0.251736 0.425617 0.946944 Al\n0.748264 0.425617 0.946944 Al\n0.748264 0.925617 0.053056 Al\n0.251736 0.925617 0.053056 Al\n0.248265 0.238973 0.446944 Al\n0.364900 0.190115 0.595445 O\n0.368298 0.011071 0.043551 O\n0.631702 0.011071 0.043551 O\n0.631702 0.511071 0.956449 O\n0.368298 0.511071 0.956449 O\n0.131700 0.153525 0.456455 O\n0.868300 0.653525 0.543545 O\n0.868300 0.153525 0.456455 O\n0.277970 0.769206 0.904677 O\n0.722030 0.769206 0.904677 O\n0.635100 0.190115 0.595445 O\n0.131700 0.653525 0.543545 O\n0.635100 0.690115 0.404555 O\n0.500000 0.245328 0.040424 O\n0.222029 0.395382 0.595323 O\n0.777971 0.395382 0.595323 O\n0.777971 0.895383 0.404678 O\n0.222029 0.895383 0.404678 O\n0.135098 0.474476 0.095439 O\n0.864901 0.474476 0.095439 O\n0.864901 0.974476 0.904561 O\n0.135098 0.974476 0.904561 O\n0.722030 0.269206 0.095323 O\n0.500000 0.745328 0.959576 O\n0.000000 0.419254 0.540416 O\n0.000000 0.919254 0.459584 O\n0.364900 0.690115 0.404555 O\n0.277970 0.269206 0.095323 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.649449562423462,
"density_atomic": 0.07382246592471858,
"volume": 650.2085699622744,
"volume_molar": 8.157599024314843,
"formula_full": "Ba4 Al16 O28",
"formula_reduced": "BaAl4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 2.102867639166667,
"spacegroup": 62
},
{
"id": "jvasp-98767",
"created_at": "2022-09-04T14:36:18.868854Z",
"updated_at": "2022-09-04T14:36:18.868870Z",
"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.958002393136372,
"density_atomic": 0.07995102203515661,
"volume": 600.3675597654413,
"volume_molar": 7.532287401344168,
"formula_full": "Ca12 Si6 H4 O26",
"formula_reduced": "Ca6Si3H2O13",
"formula_anonymous": "A2B3C6D13",
"energy_above_hull": 2.173273909166667,
"spacegroup": 2
},
{
"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
},
{
"id": "jvasp-97719",
"created_at": "2022-09-04T14:36:10.026513Z",
"updated_at": "2022-09-04T14:36:10.026525Z",
"structure_string": "Ca4 Bi8 B8 O28\n1.0\n5.461506 0.000000 0.000000\n0.000000 8.912436 0.000000\n0.000000 0.000000 12.518304\nCa Bi B O\n4 8 8 28\ndirect\n0.546172 0.833120 0.998227 Ca\n0.953830 0.333120 0.998227 Ca\n0.046171 0.666881 0.498227 Ca\n0.453829 0.166880 0.498227 Ca\n0.057725 0.670532 0.160869 Bi\n0.557725 0.829469 0.660869 Bi\n0.942276 0.329469 0.660869 Bi\n0.442277 0.170528 0.835583 Bi\n0.557724 0.829473 0.335583 Bi\n0.057723 0.670528 0.835583 Bi\n0.442276 0.170531 0.160869 Bi\n0.942278 0.329472 0.335583 Bi\n0.990898 0.014973 0.630404 B\n0.990888 0.014978 0.366044 B\n0.009112 0.985023 0.866044 B\n0.490888 0.485022 0.866044 B\n0.009103 0.985027 0.130404 B\n0.509113 0.514978 0.366044 B\n0.490897 0.485027 0.130404 B\n0.509103 0.514974 0.630404 B\n0.467242 0.638677 0.869140 O\n0.540722 0.133697 0.998227 O\n0.206868 0.091790 0.640816 O\n0.293132 0.591790 0.640816 O\n0.726024 0.599689 0.628135 O\n0.459279 0.866303 0.498227 O\n0.773961 0.099689 0.368295 O\n0.532757 0.361321 0.627310 O\n0.293143 0.591795 0.355648 O\n0.793143 0.908205 0.855647 O\n0.967244 0.861321 0.627310 O\n0.959279 0.633697 0.998227 O\n0.706869 0.408210 0.140816 O\n0.793133 0.908210 0.140816 O\n0.467244 0.638680 0.127310 O\n0.532759 0.361324 0.369140 O\n0.967242 0.861324 0.369140 O\n0.032759 0.138676 0.869140 O\n0.726040 0.599689 0.368295 O\n0.706858 0.408205 0.855647 O\n0.226024 0.900312 0.128135 O\n0.040721 0.366303 0.498227 O\n0.273976 0.400312 0.128135 O\n0.273960 0.400311 0.868295 O\n0.226040 0.900312 0.868295 O\n0.773977 0.099688 0.628135 O\n0.206857 0.091795 0.355648 O\n0.032756 0.138679 0.127310 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Ca-O",
"density": 6.449476564820394,
"density_atomic": 0.0787747265189135,
"volume": 609.3324867141924,
"volume_molar": 7.6447625096535345,
"formula_full": "Ca4 Bi8 B8 O28",
"formula_reduced": "CaBi2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.573919890555555,
"spacegroup": 62
},
{
"id": "jvasp-101370",
"created_at": "2022-09-04T14:36:31.524594Z",
"updated_at": "2022-09-04T14:36:31.524622Z",
"structure_string": "Si16 O32\n1.0\n8.494149 0.000003 -3.447558\n-1.399221 8.378276 -3.447593\n0.026904 0.031718 12.254574\nSi O\n16 32\ndirect\n0.764673 0.508156 0.866891 Si\n0.897789 0.491852 0.133108 Si\n0.858735 0.102210 0.366890 Si\n0.897783 0.141266 0.133107 Si\n0.141264 0.897790 0.633110 Si\n0.764673 0.858738 0.866895 Si\n0.235327 0.491844 0.133108 Si\n0.491849 0.235323 0.633111 Si\n0.858739 0.764677 0.366892 Si\n0.102211 0.508149 0.866891 Si\n0.102217 0.858734 0.866893 Si\n0.508150 0.764677 0.366889 Si\n0.235327 0.141263 0.133105 Si\n0.141261 0.235324 0.633107 Si\n0.508143 0.102204 0.366889 Si\n0.491857 0.897796 0.633111 Si\n0.147740 0.852260 0.750000 O\n0.397754 0.602245 0.250002 O\n0.308944 0.237928 0.617887 O\n0.120044 0.691051 0.882109 O\n0.500004 0.775415 0.500001 O\n0.308951 0.879972 0.617894 O\n0.879955 0.308950 0.117891 O\n0.000005 0.775399 0.499999 O\n0.762062 0.691059 0.882119 O\n0.691049 0.120029 0.382106 O\n0.602246 0.397756 0.749998 O\n-0.000005 0.224602 0.500001 O\n0.397744 0.147752 0.250004 O\n0.499996 0.224585 0.499999 O\n0.224610 -0.000006 0.000002 O\n0.147748 0.397744 0.750001 O\n0.691055 0.762072 0.382113 O\n0.892361 0.918857 0.337719 O\n0.224597 0.499998 0.000000 O\n0.775390 0.000006 -0.000002 O\n0.081140 0.107645 0.162275 O\n0.852252 0.602256 0.249998 O\n0.918860 0.892355 0.837725 O\n0.554666 0.081154 0.662297 O\n0.852259 0.147740 0.250000 O\n0.081149 0.554651 0.162288 O\n0.237937 0.308941 0.117880 O\n0.107638 0.081143 0.662281 O\n0.918850 0.445349 0.837712 O\n0.445334 0.918846 0.337703 O\n0.602255 0.852248 0.749996 O\n0.775404 0.500002 -0.000000 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.826554212202206,
"density_atomic": 0.05492166793382238,
"volume": 873.9720005925054,
"volume_molar": 10.964963349722648,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4033085333333335,
"spacegroup": 141
},
{
"id": "jvasp-101845",
"created_at": "2022-09-04T14:37:07.221869Z",
"updated_at": "2022-09-04T14:37:07.221897Z",
"structure_string": "H18 C26 N2 O2\n1.0\n3.673133 0.121455 0.000428\n0.871240 8.244315 0.966402\n-0.887696 0.169603 14.632426\nH C N O\n18 26 2 2\ndirect\n0.058972 0.005474 0.930091 H\n0.256489 0.420057 0.359250 H\n0.756489 0.420057 0.859250 H\n0.802770 0.453047 0.222607 H\n0.771983 0.720450 0.495870 H\n0.271985 0.720450 -0.004131 H\n0.010417 0.198168 0.444288 H\n0.510417 0.198169 0.944288 H\n0.049330 0.918873 0.177638 H\n0.302771 0.453046 0.722607 H\n0.026833 0.039400 0.598314 H\n0.526833 0.039400 0.098314 H\n0.258949 0.633434 0.241932 H\n0.758948 0.633434 0.741932 H\n0.307671 0.608910 0.568546 H\n0.807672 0.608911 0.068546 H\n0.558971 0.005474 0.430091 H\n0.549330 0.918873 0.677638 H\n0.170211 0.235156 0.672112 C\n0.217269 0.923522 0.889764 C\n0.717269 0.923523 0.389764 C\n0.737410 0.485690 0.074764 C\n0.237410 0.485689 0.574765 C\n0.239294 0.397736 0.661138 C\n0.838385 0.764037 0.426804 C\n0.739294 0.397737 0.161138 C\n0.653683 0.157566 0.267812 C\n0.153683 0.157565 0.767812 C\n0.670210 0.235156 0.172112 C\n0.338386 0.764037 0.926804 C\n0.035616 0.655297 0.374032 C\n0.101104 0.715023 0.282723 C\n0.155454 0.413664 0.495459 C\n0.655453 0.413664 0.995460 C\n0.783845 0.984650 0.299105 C\n0.283846 0.984650 0.799105 C\n0.095732 0.163011 0.592555 C\n0.595732 0.163012 0.092555 C\n0.601103 0.715023 0.782723 C\n0.085347 0.251246 0.505669 C\n0.585347 0.251247 0.005669 C\n0.980916 0.875774 0.246722 C\n0.480916 0.875774 0.746722 C\n0.535615 0.655297 0.874032 C\n0.655784 0.494288 0.905983 N\n0.155784 0.494288 0.405982 N\n0.528481 0.247373 0.325055 O\n0.028481 0.247373 0.825055 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4706206185264799,
"density_atomic": 0.10887944960089291,
"volume": 440.854543037719,
"volume_molar": 5.531016901788795,
"formula_full": "H18 C26 N2 O2",
"formula_reduced": "H9C13NO",
"formula_anonymous": "ABC9D13",
"energy_above_hull": 5.79822528125,
"spacegroup": 1
},
{
"id": "jvasp-95603",
"created_at": "2022-09-04T14:36:22.031105Z",
"updated_at": "2022-09-04T14:36:22.031125Z",
"structure_string": "K8 Si8 H8 O24\n1.0\n5.779972 4.843379 0.000000\n-5.779972 4.843379 0.000000\n0.000000 0.000000 11.251870\nK Si H O\n8 8 8 24\ndirect\n0.318488 0.318488 0.543366 K\n0.681513 0.681513 0.456634 K\n0.181512 0.181512 0.043366 K\n0.818488 0.818488 0.956634 K\n0.012494 0.512493 0.250000 K\n0.487507 0.987507 0.750000 K\n0.987507 0.487507 0.750000 K\n0.512493 0.012494 0.250000 K\n0.198990 0.801010 0.500000 Si\n0.698990 0.301010 0.000000 Si\n0.801010 0.198990 0.500000 Si\n0.301010 0.698990 0.000000 Si\n0.515520 0.515520 0.186149 Si\n0.015520 0.015520 0.313851 Si\n0.484480 0.484480 0.813851 Si\n0.984480 0.984480 0.686149 Si\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.331741 0.331741 0.310930 H\n0.831741 0.831741 0.189070 H\n0.168259 0.168259 0.810930 H\n0.668260 0.668260 0.689070 H\n0.679059 0.679059 0.200303 O\n0.320941 0.320941 0.799697 O\n0.561764 0.561764 0.683054 O\n0.438236 0.438236 0.316946 O\n0.938236 0.938236 0.183054 O\n0.061764 0.061764 0.816946 O\n0.409257 0.861103 0.464948 O\n0.138897 0.590743 0.535052 O\n0.638897 0.090743 0.964948 O\n0.909257 0.361103 0.035052 O\n0.590743 0.138897 0.535052 O\n0.361103 0.909257 0.035052 O\n0.090743 0.638897 0.964948 O\n0.565905 0.338167 0.112875 O\n0.661833 0.434095 0.887125 O\n0.161833 0.934095 0.612875 O\n0.065905 0.838167 0.387125 O\n0.434095 0.661833 0.887125 O\n0.338167 0.565905 0.112875 O\n0.838167 0.065905 0.387125 O\n0.934095 0.161833 0.612875 O\n0.179059 0.179059 0.299697 O\n0.861103 0.409257 0.464948 O\n0.820941 0.820941 0.700303 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Si",
"H",
"O"
],
"chemical_system": "H-K-O-Si",
"density": 2.450071290772927,
"density_atomic": 0.07619252160816171,
"volume": 629.9830874065501,
"volume_molar": 7.903847559961725,
"formula_full": "K8 Si8 H8 O24",
"formula_reduced": "KSiHO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.8391045166666664,
"spacegroup": 64
},
{
"id": "jvasp-87936",
"created_at": "2022-09-04T14:36:12.713133Z",
"updated_at": "2022-09-04T14:36:12.713143Z",
"structure_string": "Sn4 P8 Pb4 O32\n1.0\n4.867701 -0.008464 0.000000\n-0.476812 8.919958 0.000000\n0.000000 0.000000 14.783081\nSn P Pb O\n4 8 4 32\ndirect\n0.763731 0.951145 0.641842 Sn\n0.736269 0.548856 0.141842 Sn\n0.236269 0.048855 0.358158 Sn\n0.263731 0.451145 0.858158 Sn\n0.242024 0.795380 0.523694 P\n0.742024 0.295380 0.976306 P\n0.757976 0.204621 0.476306 P\n0.714724 0.888003 0.235510 P\n0.785277 0.611998 0.735510 P\n0.285277 0.111998 0.764490 P\n0.214723 0.388002 0.264490 P\n0.257976 0.704621 0.023694 P\n0.780534 0.904952 0.902031 Pb\n0.280534 0.404952 0.597968 Pb\n0.219467 0.095048 0.097968 Pb\n0.719467 0.595048 0.402032 Pb\n0.361952 0.285044 0.765981 O\n0.138048 0.214956 0.265981 O\n0.638048 0.714956 0.234019 O\n0.861953 0.785044 0.734019 O\n0.395131 0.413547 0.178331 O\n0.104870 0.086453 0.678331 O\n0.604870 0.586454 0.821669 O\n0.895131 0.913547 0.321669 O\n0.900658 0.337378 0.889444 O\n0.064469 0.533858 0.746134 O\n0.599342 0.162623 0.389444 O\n0.099342 0.662623 0.110556 O\n0.400659 0.837378 0.610556 O\n0.438408 0.338945 0.963541 O\n0.061592 0.161056 0.463541 O\n0.561592 0.661056 0.036459 O\n0.938409 0.838945 0.536459 O\n0.862880 0.376225 0.061864 O\n0.637120 0.123775 0.561864 O\n0.564468 0.033858 0.753865 O\n0.137121 0.623775 0.938136 O\n0.751215 0.373525 0.496276 O\n0.748785 0.126476 0.996275 O\n0.248786 0.626476 0.503724 O\n0.251215 0.873525 0.003724 O\n0.845322 0.944254 0.148404 O\n0.654679 0.555747 0.648404 O\n0.154679 0.055746 0.851596 O\n0.345322 0.444254 0.351596 O\n0.435532 0.966143 0.246135 O\n0.362880 0.876225 0.438136 O\n0.935532 0.466143 0.253865 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sn",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Sn",
"density": 5.338552593706843,
"density_atomic": 0.07478766017350925,
"volume": 641.8171111201874,
"volume_molar": 8.052318719463186,
"formula_full": "Sn4 P8 Pb4 O32",
"formula_reduced": "SnP2PbO8",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.4597092933333333,
"spacegroup": 14
},
{
"id": "jvasp-96441",
"created_at": "2022-09-04T14:36:08.758921Z",
"updated_at": "2022-09-04T14:36:08.758958Z",
"structure_string": "Na4 Li2 B10 P4 O28\n1.0\n7.429393 0.000000 -3.581858\n0.000000 9.215722 0.000000\n-0.004434 0.000000 8.389570\nNa Li B P O\n4 2 10 4 28\ndirect\n0.603289 0.250000 0.537186 Na\n0.396711 0.750000 0.462814 Na\n0.837799 0.250000 0.961554 Na\n0.162201 0.750000 0.038446 Na\n0.016208 0.250000 0.716732 Li\n0.983793 0.750000 0.283268 Li\n0.391103 0.750000 0.799627 B\n0.608898 0.250000 0.200372 B\n0.584259 0.750000 0.116223 B\n0.415742 0.250000 0.883776 B\n0.053363 0.750000 0.649077 B\n0.277096 0.250000 0.095496 B\n0.722905 0.750000 0.904504 B\n0.733540 0.750000 0.454763 B\n0.266460 0.250000 0.545237 B\n0.946637 0.250000 0.350923 B\n0.151284 0.056454 0.272181 P\n0.848716 0.556454 0.727819 P\n0.151284 0.443546 0.272181 P\n0.848716 0.943546 0.727819 P\n0.846196 0.106129 0.733023 O\n0.229084 0.750000 0.655564 O\n0.770916 0.250000 0.344436 O\n0.539826 0.750000 0.768572 O\n0.460174 0.250000 0.231427 O\n0.734147 0.750000 0.084399 O\n0.265853 0.250000 0.915601 O\n0.913311 0.750000 0.471101 O\n0.086689 0.250000 0.528899 O\n0.588261 0.750000 0.279639 O\n0.411739 0.250000 0.720361 O\n0.153804 0.606128 0.266976 O\n0.846196 0.393871 0.733023 O\n0.297846 0.117828 0.450855 O\n0.181454 0.117583 0.112663 O\n0.818546 0.617583 0.887336 O\n0.818546 0.882417 0.887336 O\n0.181454 0.382417 0.112663 O\n0.034910 0.617817 0.750479 O\n0.965090 0.117817 0.249521 O\n0.965090 0.382183 0.249521 O\n0.034910 0.882183 0.750479 O\n0.588562 0.250000 0.026134 O\n0.702154 0.617828 0.549145 O\n0.702154 0.882172 0.549145 O\n0.297846 0.382172 0.450855 O\n0.153804 0.893871 0.266976 O\n0.411438 0.750000 0.973866 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Na-O-P",
"density": 2.272299665682169,
"density_atomic": 0.08358522444264303,
"volume": 574.2641755175049,
"volume_molar": 7.204791038316168,
"formula_full": "Na4 Li2 B10 P4 O28",
"formula_reduced": "Na2LiB5(PO7)2",
"formula_anonymous": "AB2C2D5E14",
"energy_above_hull": 3.1577787881944444,
"spacegroup": 11
},
{
"id": "jvasp-91464",
"created_at": "2022-09-04T14:36:17.181801Z",
"updated_at": "2022-09-04T14:36:17.181829Z",
"structure_string": "S48\n1.0\n10.629922 0.000000 -1.029959\n0.000000 10.728269 0.000000\n0.023315 0.000000 10.868691\nS\n48\ndirect\n0.780320 0.692397 0.722562 S\n0.784318 0.388972 0.035992 S\n0.046612 0.194227 0.173437 S\n0.290790 0.441382 0.053575 S\n0.962758 0.087810 0.545823 S\n0.324317 0.474824 0.409121 S\n0.454129 0.675697 0.624296 S\n0.574456 0.659332 0.978408 S\n0.752233 0.812024 0.339626 S\n0.425543 0.159332 0.021592 S\n0.731340 0.636454 0.261633 S\n0.758697 0.518049 0.641986 S\n0.737266 0.028289 0.117113 S\n0.171651 0.796031 0.659825 S\n0.763486 0.301984 0.865177 S\n0.925621 0.667751 0.010881 S\n0.445792 0.132927 0.835849 S\n0.460559 0.344772 0.063071 S\n0.675682 0.974824 0.590879 S\n0.543208 0.113772 0.555816 S\n0.828348 0.296031 0.340175 S\n0.648438 0.339697 0.381761 S\n0.037241 0.587810 0.454177 S\n0.554207 0.632928 0.164150 S\n0.946694 0.275571 0.501649 S\n0.043966 0.981745 0.947264 S\n0.219679 0.192397 0.277437 S\n0.353708 0.910087 0.254402 S\n0.539440 0.844772 0.936929 S\n0.268660 0.136454 0.738367 S\n0.140153 0.421235 0.767567 S\n0.236513 0.801984 0.134823 S\n0.241302 0.018049 0.358014 S\n0.159278 0.548662 0.322060 S\n0.709209 0.941382 0.946425 S\n0.247766 0.312024 0.660374 S\n0.956034 0.481745 0.052735 S\n0.262733 0.528289 0.882887 S\n0.859846 0.921236 0.232433 S\n0.953387 0.694227 0.826563 S\n0.074379 0.167751 -0.010881 S\n0.840721 0.048662 0.677940 S\n0.053306 0.775571 0.498351 S\n0.456791 0.613772 0.444184 S\n0.646292 0.410087 0.745598 S\n0.351561 0.839697 0.618239 S\n0.545870 0.175697 0.375704 S\n0.215681 0.888972 0.964008 S\n",
"nsites": 48,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 2.0615522512850317,
"density_atomic": 0.038718097132773105,
"volume": 1239.730347165491,
"volume_molar": 15.553813864738027,
"formula_full": "S48",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy_above_hull": 0.0026800000000002,
"spacegroup": 4
}
]
}