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-62522",
"created_at": "2022-09-04T14:36:02.948488Z",
"updated_at": "2022-09-04T14:36:02.948519Z",
"structure_string": "K4 As8 F28\n1.0\n0.000000 8.548832 -0.002756\n7.286554 0.000000 0.000000\n0.000000 -3.682463 -10.154914\nK As F\n4 8 28\ndirect\n0.228349 0.843889 0.078263 K\n0.271651 0.343889 0.921737 K\n0.771651 0.156111 0.921737 K\n0.728349 0.656110 0.078263 K\n0.665774 0.185325 0.232790 As\n0.834226 0.685325 0.767210 As\n0.334226 0.814674 0.767210 As\n0.165774 0.314674 0.232790 As\n0.872695 0.169927 0.595149 As\n0.372695 0.330072 0.595149 As\n0.127305 0.830072 0.404851 As\n0.627305 0.669927 0.404851 As\n0.790150 0.504065 0.864663 F\n0.596811 0.325319 0.070272 F\n0.209850 0.495934 0.135337 F\n0.290150 0.995934 0.864663 F\n0.709850 0.004066 0.135337 F\n0.295843 0.002215 0.620757 F\n0.551468 0.874254 0.812902 F\n0.051468 0.625745 0.812902 F\n0.448532 0.125745 0.187098 F\n0.204157 0.502215 0.379243 F\n0.903190 0.825319 0.929728 F\n0.948532 0.374255 0.187098 F\n0.403190 0.674680 0.929728 F\n0.814700 0.616630 0.372940 F\n0.522245 0.706880 0.231097 F\n0.977755 0.206881 0.768904 F\n0.477755 0.293119 0.768903 F\n0.022245 0.793119 0.231096 F\n0.795843 0.497785 0.620757 F\n0.685300 0.116630 0.627060 F\n0.185300 0.383369 0.627060 F\n0.314700 0.883369 0.372940 F\n0.555097 0.432367 0.381010 F\n0.944904 0.932366 0.618990 F\n0.444904 0.567633 0.618990 F\n0.055097 0.067633 0.381010 F\n0.096811 0.174680 0.070272 F\n0.704157 -0.002215 0.379243 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"As",
"F"
],
"chemical_system": "As-F-K",
"density": 3.3799866492657706,
"density_atomic": 0.0632272077513174,
"volume": 632.6390397837323,
"volume_molar": 9.524603369622188,
"formula_full": "K4 As8 F28",
"formula_reduced": "KAs2F7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.2701422032500002,
"spacegroup": 14
},
{
"id": "jvasp-21532",
"created_at": "2022-09-04T14:35:59.051662Z",
"updated_at": "2022-09-04T14:35:59.051684Z",
"structure_string": "Zr4 P8 O28\n1.0\n8.508759 -0.000000 -0.000000\n-0.000000 8.508759 -0.000000\n-0.000000 -0.000000 8.508759\nZr P O\n4 8 28\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.392586 0.392586 0.392586 P\n0.107414 0.607414 0.892586 P\n0.892586 0.107414 0.607414 P\n0.607414 0.892586 0.107414 P\n0.892586 0.392586 0.107414 P\n0.107414 0.892586 0.392586 P\n0.392586 0.107414 0.892586 P\n0.607414 0.607414 0.607414 P\n0.078783 0.557072 0.723772 O\n0.276228 0.578783 0.942929 O\n0.921217 0.057072 0.776228 O\n0.776228 0.921217 0.057072 O\n0.578783 0.942929 0.276228 O\n0.578783 0.557072 0.776228 O\n0.942929 0.276228 0.578783 O\n0.557072 0.723772 0.078783 O\n0.057072 0.776228 0.921217 O\n0.557072 0.776228 0.578783 O\n0.223772 0.421217 0.442928 O\n0.723772 0.078783 0.557072 O\n0.421217 0.442928 0.223772 O\n0.276228 0.921217 0.442928 O\n0.078783 0.942929 0.223772 O\n0.223772 0.078783 0.942929 O\n0.921217 0.442928 0.276228 O\n0.421217 0.057072 0.723772 O\n0.776228 0.578783 0.557072 O\n0.057072 0.723772 0.421217 O\n0.442928 0.276228 0.921217 O\n0.942929 0.223772 0.078783 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.442928 0.223772 0.421217 O\n0.723772 0.421217 0.057072 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 2.85910711117021,
"density_atomic": 0.0649323801198602,
"volume": 616.0254702840565,
"volume_molar": 9.274480234489465,
"formula_full": "Zr4 P8 O28",
"formula_reduced": "ZrP2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 2.97821,
"spacegroup": 205
},
{
"id": "jvasp-87190",
"created_at": "2022-09-04T14:35:53.258682Z",
"updated_at": "2022-09-04T14:35:53.258700Z",
"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n8.785761 -0.000000 -0.000000\n0.000000 8.785761 -0.000000\n-0.000000 -0.000000 8.785761\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.061292 0.061292 0.061292 Tl\n0.561292 0.438707 0.938707 Tl\n0.938707 0.561292 0.438707 Tl\n0.438707 0.938707 0.561292 Tl\n0.556322 0.556322 0.556322 Fe\n0.943678 0.443678 0.056322 Fe\n0.056322 0.943678 0.443678 Fe\n0.443678 0.056322 0.943678 Fe\n0.643423 0.059184 0.908185 C\n0.356577 0.559184 0.591815 C\n0.059184 0.908185 0.643423 C\n0.143423 0.440816 0.091815 C\n0.559184 0.591815 0.356577 C\n0.940815 0.408185 0.856576 C\n0.440816 0.091815 0.143423 C\n0.856576 0.940815 0.408185 C\n0.091815 0.143423 0.440816 C\n0.591815 0.356577 0.559184 C\n0.908185 0.643423 0.059184 C\n0.408185 0.856576 0.940815 C\n0.665513 0.665513 0.665513 N\n0.834487 0.334487 0.165513 N\n0.165513 0.834487 0.334487 N\n0.334487 0.165513 0.834487 N\n0.568278 0.618598 0.226618 O\n0.273382 0.431722 0.118598 O\n0.226618 0.568278 0.618598 O\n0.618598 0.226618 0.568278 O\n0.726618 0.931722 0.381402 O\n0.118598 0.273382 0.431722 O\n0.431722 0.118598 0.273382 O\n0.931722 0.381402 0.726618 O\n0.773382 0.068278 0.881402 O\n0.068278 0.881402 0.773382 O\n0.881402 0.773382 0.068278 O\n0.755661 0.255661 0.244339 O\n0.244339 0.755661 0.255661 O\n0.255661 0.244339 0.755661 O\n0.381402 0.726618 0.931722 O\n0.744339 0.744339 0.744339 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Tl",
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-Tl",
"density": 3.6656399171626988,
"density_atomic": 0.05898231803388661,
"volume": 678.1693452098499,
"volume_molar": 10.21007813992687,
"formula_full": "Tl4 Fe4 C12 N4 O16",
"formula_reduced": "TlFeC3NO4",
"formula_anonymous": "ABCD3E4",
"energy_above_hull": 4.214501535,
"spacegroup": 198
},
{
"id": "jvasp-88329",
"created_at": "2022-09-04T14:36:03.457472Z",
"updated_at": "2022-09-04T14:36:03.457502Z",
"structure_string": "P4 H16 N4 O8 F8\n1.0\n7.795155 0.000000 0.000000\n0.000000 6.521148 -0.000000\n0.000000 -0.000000 7.830911\nP H N O F\n4 16 4 8 8\ndirect\n0.618752 0.250000 0.826823 P\n0.118753 0.250000 0.673177 P\n0.381247 0.750000 0.173177 P\n0.881247 0.750000 0.326823 P\n0.543084 0.379806 0.325497 H\n0.956915 0.620194 0.825497 H\n0.456915 0.879806 0.674503 H\n0.956915 0.879806 0.825497 H\n0.456915 0.620194 0.674503 H\n0.043085 0.379806 0.174503 H\n0.543084 0.120194 0.325497 H\n0.043085 0.120194 0.174503 H\n0.269999 0.750000 0.707249 H\n0.230000 0.250000 0.207249 H\n0.730000 0.250000 0.292751 H\n0.860482 0.750000 0.987388 H\n0.360482 0.750000 0.512611 H\n0.139517 0.250000 0.012611 H\n0.639517 0.250000 0.487388 H\n0.769999 0.750000 0.792751 H\n0.615393 0.250000 0.357858 N\n0.115394 0.250000 0.142142 N\n0.384606 0.750000 0.642142 N\n0.884606 0.750000 0.857858 N\n0.118780 0.051986 0.767284 O\n0.618780 0.448014 0.732716 O\n0.881219 0.551986 0.232716 O\n0.381220 0.948014 0.267284 O\n0.118780 0.448014 0.767284 O\n0.381220 0.551986 0.267284 O\n0.618780 0.051986 0.732716 O\n0.881219 0.948014 0.232716 O\n0.531582 0.750000 0.036315 F\n0.774513 0.250000 0.957535 F\n0.274513 0.250000 0.542465 F\n0.225486 0.750000 0.042465 F\n0.725486 0.750000 0.457535 F\n0.468417 0.250000 0.963685 F\n0.968417 0.250000 0.536315 F\n0.031582 0.750000 0.463685 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-P",
"density": 1.9857451894255063,
"density_atomic": 0.10048445727580256,
"volume": 398.0715135895182,
"volume_molar": 5.993106718455828,
"formula_full": "P4 H16 N4 O8 F8",
"formula_reduced": "PH4N(OF)2",
"formula_anonymous": "ABC2D2E4",
"energy_above_hull": 2.6013406315,
"spacegroup": 62
},
{
"id": "jvasp-97814",
"created_at": "2022-09-04T14:35:57.803261Z",
"updated_at": "2022-09-04T14:35:57.803277Z",
"structure_string": "Sn8 B4 F28\n1.0\n5.382598 0.000000 -0.003402\n0.000000 8.250981 0.000000\n0.009459 0.000000 13.995065\nSn B F\n8 4 28\ndirect\n0.249990 0.016769 0.190453 Sn\n0.750011 0.983231 0.809547 Sn\n0.749990 0.483231 0.690453 Sn\n0.750014 0.708684 0.052061 Sn\n0.749987 0.208684 0.447939 Sn\n0.249987 0.291316 0.947939 Sn\n0.250014 0.791316 0.552061 Sn\n0.250010 0.516769 0.309547 Sn\n0.750014 0.803301 0.375833 B\n0.749987 0.303302 0.124167 B\n0.249987 0.196698 0.624167 B\n0.250014 0.696698 0.875833 B\n0.499051 0.825098 0.149222 F\n0.749987 0.781963 0.476862 F\n0.750014 0.281963 0.023138 F\n0.250013 0.218037 0.523138 F\n0.966822 0.891566 0.350944 F\n0.533179 0.391566 0.149056 F\n0.033179 0.108434 0.649056 F\n0.466822 0.608434 0.850944 F\n0.250004 0.849267 0.829922 F\n0.249997 0.349267 0.670078 F\n0.749997 0.150733 0.170078 F\n0.000949 0.325098 0.350778 F\n0.750004 0.650733 0.329922 F\n0.033241 0.608407 0.850935 F\n0.533241 0.891593 0.350935 F\n0.966759 0.391593 0.149065 F\n0.249987 0.718037 0.976862 F\n0.499053 0.325086 0.350771 F\n-0.000947 0.174914 0.850770 F\n0.500947 0.674913 0.649229 F\n0.249983 0.081228 0.038459 F\n0.250018 0.581228 0.461541 F\n0.750018 0.918772 0.961541 F\n0.749983 0.418772 0.538458 F\n0.500949 0.174902 0.850778 F\n0.999052 0.674902 0.649222 F\n0.466759 0.108407 0.649065 F\n0.000947 0.825086 0.149229 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sn",
"B",
"F"
],
"chemical_system": "B-F-Sn",
"density": 4.0739146426304815,
"density_atomic": 0.06435574959394917,
"volume": 621.5450873057791,
"volume_molar": 9.357580011104726,
"formula_full": "Sn8 B4 F28",
"formula_reduced": "Sn2BF7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.2466167960833334,
"spacegroup": 62
},
{
"id": "jvasp-98891",
"created_at": "2022-09-04T14:35:53.439341Z",
"updated_at": "2022-09-04T14:35:53.439369Z",
"structure_string": "P10 Br20 N10\n1.0\n8.605465 0.058442 -3.605376\n-1.505949 10.047604 -2.006667\n-0.024956 -0.021976 11.820495\nP Br N\n10 20 10\ndirect\n0.614556 0.314538 0.407573 P\n0.354143 0.521231 0.754698 P\n0.166769 0.706593 0.831932 P\n0.833230 0.293406 0.168067 P\n0.385443 0.685461 0.592426 P\n0.691167 0.040241 0.336665 P\n0.192837 0.995139 0.861049 P\n0.308832 0.959758 0.663334 P\n0.807162 0.004860 0.138950 P\n0.645856 0.478768 0.245301 P\n0.039417 0.947206 0.152940 Br\n0.537568 0.094952 0.745131 Br\n0.410780 0.520499 0.126676 Br\n0.973163 0.384760 0.079303 Br\n0.007709 0.330977 0.369953 Br\n0.635102 0.852997 0.978854 Br\n0.806939 0.008170 0.528428 Br\n0.364897 0.147002 0.021145 Br\n0.363048 0.278233 0.372385 Br\n0.262209 0.645692 0.384349 Br\n0.200824 0.328759 0.701679 Br\n0.193060 0.991829 0.471571 Br\n0.737790 0.354307 0.615650 Br\n0.462430 0.905047 0.254868 Br\n0.799175 0.671240 0.298320 Br\n0.636951 0.721766 0.627614 Br\n0.589219 0.479499 0.873324 Br\n0.960582 0.052793 0.847059 Br\n0.026835 0.615239 0.920696 Br\n0.992290 0.669022 0.630046 Br\n0.337965 0.810949 0.662367 N\n0.201469 0.011827 0.733499 N\n0.350731 0.549874 0.626998 N\n0.313186 0.630827 0.847240 N\n0.786200 0.141613 0.098211 N\n0.213798 0.858386 0.901789 N\n0.649267 0.450125 0.373001 N\n0.662033 0.189050 0.337632 N\n0.798530 0.988172 0.266500 N\n0.686813 0.369172 0.152759 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Br",
"N"
],
"chemical_system": "Br-N-P",
"density": 3.3283952356319064,
"density_atomic": 0.03915076938429375,
"volume": 1021.6912880401002,
"volume_molar": 15.38192187460797,
"formula_full": "P10 Br20 N10",
"formula_reduced": "PBr2N",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.91225174,
"spacegroup": 2
},
{
"id": "jvasp-87192",
"created_at": "2022-09-04T14:35:58.010386Z",
"updated_at": "2022-09-04T14:35:58.010411Z",
"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.92665773553602,
"density_atomic": 0.0805289576995548,
"volume": 496.7157298773921,
"volume_molar": 7.478230107569483,
"formula_full": "K8 Li12 Fe4 O16",
"formula_reduced": "K2Li3FeO4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 1.4110985499999995,
"spacegroup": 14
},
{
"id": "jvasp-98812",
"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Fe",
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-Se",
"density": 2.8627173794190846,
"density_atomic": 0.0391375485531619,
"volume": 1022.0364197227785,
"volume_molar": 15.38711795354253,
"formula_full": "Fe4 Se8 N4 Cl24",
"formula_reduced": "FeSe2NCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4030609888333332,
"spacegroup": 14
},
{
"id": "jvasp-96849",
"created_at": "2022-09-04T14:35:58.233167Z",
"updated_at": "2022-09-04T14:35:58.233194Z",
"structure_string": "Ba4 Cu4 Se8 O24\n1.0\n5.242411 0.000000 0.000000\n0.000000 9.002532 0.000000\n0.000000 0.000000 13.453695\nBa Cu Se O\n4 4 8 24\ndirect\n0.002871 0.754605 0.297987 Ba\n-0.002871 0.254605 0.202013 Ba\n0.002871 0.754605 0.702013 Ba\n-0.002871 0.254605 0.797986 Ba\n0.542148 0.045816 0.632403 Cu\n0.457852 0.545816 0.867596 Cu\n0.457852 0.545816 0.132403 Cu\n0.542148 0.045816 0.367597 Cu\n0.921809 0.659443 0.000000 Se\n0.494296 0.418283 0.637535 Se\n0.470130 0.728278 0.500000 Se\n0.494296 0.418283 0.362465 Se\n0.505704 0.918282 0.137535 Se\n0.505704 0.918282 0.862465 Se\n0.529870 0.228278 0.000000 Se\n0.078190 0.159443 0.500000 Se\n0.472018 0.240496 0.688901 O\n0.980938 0.065274 0.396838 O\n0.527982 0.740496 0.811098 O\n0.316136 0.504750 0.730177 O\n0.472018 0.240496 0.311099 O\n0.458527 0.332844 0.105217 O\n0.980938 0.065274 0.603162 O\n0.527982 0.740496 0.188901 O\n0.683863 0.004750 0.769822 O\n0.799134 0.466050 0.664751 O\n0.019061 0.565274 0.103162 O\n0.316136 0.504750 0.269822 O\n0.799134 0.466050 0.335248 O\n0.145794 0.723141 0.500000 O\n0.854206 0.223141 0.000000 O\n0.415060 0.108204 0.500000 O\n0.584939 0.608204 0.000000 O\n0.458527 0.332844 0.894783 O\n0.541473 0.832844 0.605217 O\n0.200866 0.966050 0.164751 O\n0.683863 0.004750 0.230177 O\n0.200866 0.966050 0.835248 O\n0.019061 0.565274 0.896838 O\n0.541473 0.832844 0.394783 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Se",
"O"
],
"chemical_system": "Ba-Cu-O-Se",
"density": 4.757536235772082,
"density_atomic": 0.06299740691520304,
"volume": 634.9467693780088,
"volume_molar": 9.559347050754067,
"formula_full": "Ba4 Cu4 Se8 O24",
"formula_reduced": "BaCu(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.8467704153333333,
"spacegroup": 31
},
{
"id": "jvasp-88773",
"created_at": "2022-09-04T14:35:58.203956Z",
"updated_at": "2022-09-04T14:35:58.203982Z",
"structure_string": "Ba8 Nb4 Cr4 O24\n1.0\n5.794727 -0.000000 -0.000000\n-2.897363 5.018381 -0.000000\n0.000000 0.000000 19.007414\nBa Nb Cr O\n8 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.359453 Ba\n0.666668 0.333333 0.859453 Ba\n0.666668 0.333333 0.640546 Ba\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.333333 0.666667 0.140546 Ba\n0.333333 0.666667 0.935378 Nb\n0.666668 0.333333 0.435378 Nb\n0.333333 0.666667 0.564622 Nb\n0.666668 0.333333 0.064622 Nb\n0.000000 0.000000 0.318257 Cr\n0.000000 0.000000 0.818257 Cr\n0.000000 0.000000 0.681742 Cr\n0.000000 0.000000 0.181742 Cr\n0.500000 0.500000 0.000000 O\n0.851546 0.148454 0.750000 O\n0.148454 0.296908 0.250000 O\n0.500000 0.000000 0.500000 O\n0.167622 0.832378 0.877622 O\n0.500000 0.500000 0.500000 O\n0.167622 0.335244 0.877622 O\n0.664757 0.832378 0.877622 O\n0.335244 0.167622 0.377622 O\n0.832379 0.664756 0.122378 O\n0.832379 0.167622 0.377622 O\n0.832379 0.664756 0.377622 O\n0.167622 0.832378 0.622378 O\n0.000000 0.500000 0.500000 O\n0.664757 0.832378 0.622378 O\n0.832379 0.167622 0.122378 O\n0.167622 0.335244 0.622378 O\n0.851547 0.703092 0.750000 O\n0.148455 0.851546 0.250000 O\n0.703092 0.851546 0.250000 O\n0.296909 0.148454 0.750000 O\n0.500000 0.000000 0.000000 O\n0.335244 0.167622 0.122378 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nb-O",
"density": 6.195304562426734,
"density_atomic": 0.07236696289796149,
"volume": 552.738409879113,
"volume_molar": 8.321671269376482,
"formula_full": "Ba8 Nb4 Cr4 O24",
"formula_reduced": "Ba2NbCrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.615482974,
"spacegroup": 194
},
{
"id": "jvasp-98774",
"created_at": "2022-09-04T14:35:43.185748Z",
"updated_at": "2022-09-04T14:35:43.185763Z",
"structure_string": "K4 Ge8 B4 O24\n1.0\n4.817989 0.000000 0.000000\n0.000000 10.213340 0.000000\n0.000000 0.000000 10.776405\nK Ge B O\n4 8 4 24\ndirect\n0.310891 0.529644 0.185704 K\n0.189109 0.470356 0.685704 K\n0.689109 0.029644 0.314297 K\n0.810891 0.970356 0.814297 K\n0.729581 0.300467 0.919049 Ge\n0.229581 0.199533 0.080952 Ge\n0.770419 0.699533 0.419049 Ge\n0.801642 0.614547 0.933468 Ge\n0.270419 0.800467 0.580952 Ge\n0.698358 0.385453 0.433467 Ge\n0.301642 0.885453 0.066533 Ge\n0.198358 0.114547 0.566533 Ge\n0.807255 0.765968 0.158010 B\n0.692745 0.234032 0.658010 B\n0.307255 0.734032 0.841991 B\n0.192745 0.265968 0.341990 B\n0.586179 0.550596 0.405242 O\n0.413821 0.050596 0.094758 O\n0.861370 0.638978 0.093929 O\n0.913821 0.449404 0.905242 O\n0.972198 0.177275 0.964615 O\n0.495943 0.289953 0.331231 O\n0.138630 0.138978 0.406071 O\n0.059797 0.378052 0.405301 O\n0.440203 0.621948 0.905302 O\n0.086179 0.949404 0.594759 O\n0.504058 0.789953 0.168769 O\n0.004057 0.710047 0.831232 O\n0.559797 0.121948 0.594699 O\n0.431513 0.744929 0.715956 O\n0.931513 0.755071 0.284044 O\n0.995943 0.210047 0.668769 O\n0.638630 0.361022 0.593930 O\n0.940203 0.878052 0.094699 O\n0.568487 0.244929 0.784044 O\n0.361370 0.861022 0.906071 O\n0.527802 0.822725 0.464615 O\n0.068487 0.255071 0.215956 O\n0.027802 0.677275 0.535386 O\n0.472198 0.322725 0.035386 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ge-K-O",
"density": 3.64730123233361,
"density_atomic": 0.07543145636212543,
"volume": 530.282748459358,
"volume_molar": 7.983593384554817,
"formula_full": "K4 Ge8 B4 O24",
"formula_reduced": "KGe2BO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.142948348333334,
"spacegroup": 19
},
{
"id": "jvasp-96092",
"created_at": "2022-09-04T14:35:42.824289Z",
"updated_at": "2022-09-04T14:35:42.824320Z",
"structure_string": "Zn20 S20\n1.0\n3.840973 0.000000 -0.000000\n-1.920487 3.326381 0.000000\n0.000000 -0.000000 62.803735\nZn S\n20 20\ndirect\n0.333332 0.666667 0.050048 Zn\n0.000000 0.000000 0.750090 Zn\n0.333332 0.666667 0.199974 Zn\n0.333332 0.666667 0.849993 Zn\n0.000000 0.000000 0.149998 Zn\n0.000000 0.000000 0.899950 Zn\n0.333332 0.666667 0.400032 Zn\n0.000000 0.000000 0.449992 Zn\n0.000000 0.000000 0.000090 Zn\n0.666666 0.333333 0.600053 Zn\n0.666666 0.333333 0.249946 Zn\n0.000000 0.000000 0.649982 Zn\n0.666666 0.333333 0.100025 Zn\n0.666666 0.333333 0.950001 Zn\n0.666666 0.333333 0.499947 Zn\n0.666666 0.333333 0.350086 Zn\n0.000000 0.000000 0.300001 Zn\n0.333332 0.666667 0.700018 Zn\n0.666666 0.333333 0.800034 Zn\n0.333332 0.666667 0.549985 Zn\n0.333332 0.666667 0.237443 S\n0.000000 0.000000 0.487453 S\n0.666666 0.333333 0.987547 S\n0.000000 0.000000 0.687436 S\n0.666666 0.333333 0.637497 S\n0.666666 0.333333 0.137492 S\n0.333332 0.666667 0.737556 S\n0.666666 0.333333 0.537403 S\n0.666666 0.333333 0.387536 S\n0.333332 0.666667 0.587523 S\n0.000000 0.000000 0.037544 S\n0.333332 0.666667 0.087517 S\n0.666666 0.333333 0.287409 S\n0.333332 0.666667 0.887455 S\n0.000000 0.000000 0.937410 S\n0.666666 0.333333 0.837495 S\n0.000000 0.000000 0.337546 S\n0.333332 0.666667 0.437494 S\n0.000000 0.000000 0.787538 S\n0.000000 0.000000 0.187466 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.034309040412545,
"density_atomic": 0.04984955356115634,
"volume": 802.414407802615,
"volume_molar": 12.080631279098474,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0002299999999999,
"spacegroup": 156
}
]
}