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=4580",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4578",
"results": [
{
"id": "jvasp-88209",
"created_at": "2022-09-04T14:36:02.444180Z",
"updated_at": "2022-09-04T14:36:02.444207Z",
"structure_string": "K12 Al4 H24\n1.0\n3.214563 0.000000 0.000000\n0.000000 12.985310 0.000000\n0.000000 0.000000 15.120694\nK Al H\n12 4 24\ndirect\n0.499999 0.472002 0.720376 K\n0.499999 0.747454 0.118175 K\n0.499999 0.252546 0.881825 K\n0.499999 0.702687 0.854640 K\n0.499999 0.297313 0.145360 K\n0.000000 0.027998 0.220376 K\n0.000000 0.797313 0.354640 K\n0.000000 0.202687 0.645360 K\n0.499999 0.527998 0.279623 K\n0.000000 0.247454 0.381825 K\n0.000000 0.752546 0.618175 K\n0.000000 0.972002 0.779623 K\n0.000000 0.500000 0.000000 Al\n0.499999 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.499999 0.000000 0.500000 Al\n0.499999 0.880210 0.248124 H\n0.000000 0.405124 0.573483 H\n0.499999 0.439841 0.445644 H\n0.000000 0.939841 0.054356 H\n0.000000 0.370474 0.007033 H\n0.499999 0.870474 0.492967 H\n0.499999 0.119790 0.751876 H\n0.000000 0.995080 0.574076 H\n0.499999 0.560159 0.554356 H\n0.499999 0.129526 0.507033 H\n0.499999 0.495080 0.925924 H\n0.000000 0.666139 0.225716 H\n0.000000 0.594876 0.426517 H\n0.499999 0.166139 0.274284 H\n0.499999 0.504920 0.074076 H\n0.000000 0.004920 0.425924 H\n0.000000 0.629526 0.992967 H\n0.000000 0.380210 0.251876 H\n0.000000 0.619790 0.748124 H\n0.000000 0.060159 0.945644 H\n0.000000 0.333861 0.774284 H\n0.499999 0.094876 0.073483 H\n0.499999 0.833861 0.725716 H\n0.499999 0.905124 0.926517 H\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Al",
"H"
],
"chemical_system": "Al-H-K",
"density": 1.5819459867953092,
"density_atomic": 0.06337442077952427,
"volume": 631.1694767066599,
"volume_molar": 9.502478580357618,
"formula_full": "K12 Al4 H24",
"formula_reduced": "K3AlH6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.69927268,
"spacegroup": 58
},
{
"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-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-95486",
"created_at": "2022-09-04T14:35:53.855932Z",
"updated_at": "2022-09-04T14:35:53.855961Z",
"structure_string": "Sr8 Si8 O24\n1.0\n6.114413 0.000000 0.000000\n0.000000 7.462506 -0.832849\n0.000000 -0.025375 12.165794\nSr Si O\n8 8 24\ndirect\n0.408112 0.584198 0.840683 Sr\n0.091888 0.084198 0.340683 Sr\n0.598893 0.910390 0.125606 Sr\n0.901107 0.410389 0.625606 Sr\n0.908112 0.915801 0.659317 Sr\n0.591887 0.415802 0.159317 Sr\n0.401107 0.089610 0.874394 Sr\n0.098893 0.589611 0.374394 Sr\n0.850757 0.331619 0.881390 Si\n0.088145 0.248527 0.092302 Si\n0.588144 0.251473 0.407698 Si\n0.411854 0.748527 0.592302 Si\n0.350757 0.168380 0.618610 Si\n0.911855 0.751472 0.907697 Si\n0.149243 0.668381 0.118610 Si\n0.649242 0.831620 0.381390 Si\n0.616941 0.657030 0.648037 O\n0.129105 0.148315 0.546671 O\n0.370895 0.648316 0.046671 O\n0.439388 0.773619 0.457551 O\n0.883059 0.157030 0.148037 O\n0.676092 0.701240 0.267830 O\n0.587199 0.037203 0.343732 O\n0.825673 0.344656 0.399307 O\n0.116941 0.842970 0.851962 O\n0.176092 0.798761 0.232170 O\n0.870894 0.851684 0.453329 O\n0.412800 0.962797 0.656267 O\n0.087199 0.462797 0.156267 O\n0.823907 0.201239 0.767829 O\n0.674326 0.844656 0.899307 O\n0.174326 0.655344 0.600692 O\n0.939388 0.726382 0.042449 O\n0.912800 0.537203 0.843732 O\n0.323908 0.298760 0.732170 O\n0.325673 0.155344 0.100693 O\n0.060612 0.273618 0.957551 O\n0.560612 0.226381 0.542449 O\n0.629105 0.351684 0.953329 O\n0.383059 0.342970 0.351963 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 3.9184902035737474,
"density_atomic": 0.07207442342707289,
"volume": 554.9818936876162,
"volume_molar": 8.35544770759545,
"formula_full": "Sr8 Si8 O24",
"formula_reduced": "SrSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4497330819999994,
"spacegroup": 14
},
{
"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-97338",
"created_at": "2022-09-04T14:35:49.898127Z",
"updated_at": "2022-09-04T14:35:49.898153Z",
"structure_string": "Si4 P8 O28\n1.0\n4.719719 0.093114 0.000000\n0.013549 7.652106 0.000000\n0.000000 0.000000 12.040985\nSi P O\n4 8 28\ndirect\n0.283959 0.347643 0.849299 Si\n0.216041 0.152357 0.349299 Si\n0.783960 0.847643 0.650701 Si\n0.716041 0.652357 0.150701 Si\n0.715570 0.052485 0.195405 P\n0.302848 0.804393 0.482501 P\n0.284430 0.947515 0.804595 P\n0.215570 0.552486 0.304595 P\n0.802848 0.304393 0.017500 P\n0.697153 0.195607 0.517500 P\n0.784430 0.447514 0.695406 P\n0.197153 0.695607 0.982501 P\n0.085407 0.864899 0.566848 O\n0.828816 0.435420 0.112319 O\n0.671184 0.064579 0.612319 O\n0.171184 0.564580 0.887682 O\n0.328816 0.935421 0.387682 O\n0.585407 0.364899 0.933153 O\n0.914594 0.135101 0.433153 O\n0.414593 0.635101 0.066848 O\n0.512225 0.168528 0.261945 O\n0.910342 0.739638 0.035383 O\n0.987775 0.331472 0.761945 O\n0.487775 0.831472 0.738056 O\n0.012225 0.668528 0.238055 O\n0.021686 0.067177 0.233964 O\n0.478314 0.432823 0.733964 O\n0.978314 0.932823 0.766036 O\n0.521686 0.567177 0.266036 O\n0.410342 0.239638 0.464617 O\n0.610168 0.867446 0.186727 O\n0.389832 0.132554 0.813274 O\n0.110168 0.367446 0.313273 O\n0.202365 0.624529 0.430195 O\n0.297636 0.875471 0.930196 O\n0.797636 0.375471 0.569805 O\n0.702365 0.124529 0.069805 O\n0.589658 0.760362 0.535383 O\n0.889832 0.632554 0.686727 O\n0.089658 0.260362 0.964617 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Si",
"P",
"O"
],
"chemical_system": "O-P-Si",
"density": 3.0858759256015205,
"density_atomic": 0.0919847912310262,
"volume": 434.8544956691506,
"volume_molar": 6.546887457596088,
"formula_full": "Si4 P8 O28",
"formula_reduced": "SiP2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 2.87000341,
"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-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-97895",
"created_at": "2022-09-04T14:35:53.528149Z",
"updated_at": "2022-09-04T14:35:53.528169Z",
"structure_string": "Tc8 Br32\n1.0\n6.385551 0.000000 0.000000\n-0.000000 12.223724 0.000000\n0.000000 0.000000 14.864993\nTc Br\n8 32\ndirect\n0.405617 0.629871 0.178555 Tc\n0.594383 0.370129 0.821445 Tc\n0.905617 0.870128 0.821445 Tc\n0.594383 0.129871 0.321445 Tc\n0.405617 0.870128 0.678555 Tc\n0.094383 0.129871 0.178555 Tc\n0.905617 0.629871 0.321445 Tc\n0.094383 0.370129 0.678555 Tc\n0.442064 0.251815 0.431987 Br\n0.234234 0.988201 0.808902 Br\n0.557935 0.751815 0.068013 Br\n0.057936 0.748185 0.931987 Br\n0.746351 0.007297 0.431844 Br\n0.942064 0.251815 0.068013 Br\n0.734234 0.988201 0.691098 Br\n0.765766 0.488201 0.691098 Br\n0.576943 0.752589 0.808647 Br\n0.423057 0.247411 0.191353 Br\n0.765766 0.011798 0.191098 Br\n0.234234 0.511798 0.308902 Br\n0.253649 0.992702 0.568156 Br\n0.265766 0.011798 0.308902 Br\n0.253649 0.507297 0.068156 Br\n0.076943 0.752589 0.691353 Br\n0.442064 0.248185 0.931987 Br\n0.734234 0.511798 0.191098 Br\n0.746351 0.492702 0.931844 Br\n0.923057 0.252589 0.808647 Br\n0.942064 0.248185 0.568012 Br\n0.923057 0.247411 0.308647 Br\n0.246351 0.007297 0.068156 Br\n0.057936 0.751815 0.431987 Br\n0.246351 0.492702 0.568156 Br\n0.753649 0.507297 0.431844 Br\n0.076943 0.747410 0.191353 Br\n0.557935 0.748185 0.568012 Br\n0.753649 0.992702 0.931844 Br\n0.265766 0.488201 0.808902 Br\n0.576943 0.747410 0.308647 Br\n0.423057 0.252589 0.691353 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tc",
"Br"
],
"chemical_system": "Br-Tc",
"density": 4.78133960489671,
"density_atomic": 0.03447413429083336,
"volume": 1160.2901950357593,
"volume_molar": 17.46857719238299,
"formula_full": "Tc8 Br32",
"formula_reduced": "TcBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 1.0066955839999996,
"spacegroup": 61
},
{
"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-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-88321",
"created_at": "2022-09-04T14:35:52.280488Z",
"updated_at": "2022-09-04T14:35:52.280512Z",
"structure_string": "B4 H20 C4 S4 N8\n1.0\n9.098947 0.000000 0.000000\n0.000000 6.547418 -0.000000\n0.000000 0.000000 7.123603\nB H C S N\n4 20 4 4 8\ndirect\n0.733742 0.250000 0.819539 B\n0.233742 0.250000 0.680460 B\n0.266258 0.750000 0.180461 B\n0.766258 0.750000 0.319539 B\n0.158837 0.403955 0.675076 H\n0.658837 0.096045 0.824923 H\n0.841163 0.903955 0.324924 H\n0.341163 0.596045 0.175076 H\n0.341163 0.903955 0.175076 H\n0.158837 0.096045 0.675076 H\n0.658837 0.403955 0.824923 H\n0.390757 0.377317 0.882858 H\n0.890757 0.122683 0.617141 H\n0.841163 0.596045 0.324924 H\n0.109243 0.622683 0.382858 H\n0.609243 0.622683 0.117142 H\n0.109243 0.877317 0.382858 H\n0.390757 0.122683 0.882858 H\n0.890757 0.377317 0.617141 H\n0.745218 0.750000 0.011501 H\n0.245218 0.750000 0.488499 H\n0.254783 0.250000 0.988498 H\n0.754783 0.250000 0.511501 H\n0.609243 0.877317 0.117142 H\n0.558349 0.750000 0.587914 C\n0.058349 0.750000 0.912086 C\n0.941652 0.250000 0.087914 C\n0.441651 0.250000 0.412086 C\n0.071945 0.250000 0.240605 S\n0.571946 0.250000 0.259395 S\n0.928055 0.750000 0.759395 S\n0.428055 0.750000 0.740605 S\n0.175889 0.750000 0.372863 N\n0.846037 0.250000 0.976000 N\n0.346037 0.250000 0.523999 N\n0.153963 0.750000 0.024000 N\n0.653964 0.750000 0.476000 N\n0.824111 0.250000 0.627137 N\n0.324111 0.250000 0.872863 N\n0.675890 0.750000 0.127137 N\n",
"nsites": 40,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"N"
],
"chemical_system": "B-C-H-N-S",
"density": 1.376365096954686,
"density_atomic": 0.09425384585678558,
"volume": 424.38586602373954,
"volume_molar": 6.389278554373652,
"formula_full": "B4 H20 C4 S4 N8",
"formula_reduced": "BH5CSN2",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 4.237868908333333,
"spacegroup": 62
}
]
}