HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10253",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10251",
"results": [
{
"id": "mp-1048433",
"created_at": "2022-09-04T14:47:00.870024Z",
"structure_string": "Ba2 Al1 Tl1 Ni2 O7\n1.0\n3.683620 0.000000 0.000000\n0.000000 3.683620 0.000000\n0.000000 0.000000 13.109092\nBa Al Tl Ni O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.213999 Ba\n0.500000 0.500000 0.786001 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.386271 Ni\n0.000000 0.000000 0.613729 Ni\n0.000000 0.000000 0.162287 O\n0.000000 0.500000 0.405282 O\n0.500000 0.000000 0.405282 O\n0.500000 0.000000 0.594718 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.594718 O\n0.000000 0.000000 0.837713 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Tl",
"Ni",
"O"
],
"chemical_system": "Al-Ba-Ni-O-Tl",
"density": 6.865170326293166,
"density_atomic": 0.07308379594836951,
"volume": 177.8780074475596,
"volume_molar": 8.240049222750248,
"formula_full": "Ba2 Al1 Tl1 Ni2 O7",
"formula_reduced": "Ba2AlTlNi2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -79.62667953,
"energy_per_atom": -6.1251291946153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.73567953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.178000Z",
"spacegroup": 123
},
{
"id": "mp-9367",
"created_at": "2022-09-04T14:47:00.871891Z",
"structure_string": "Rb1 Er1 S2\n1.0\n7.764341 -2.023127 0.000000\n7.764341 2.023127 0.000000\n7.237182 0.000000 3.464280\nRb Er S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Er\n0.769887 0.769887 0.769887 S\n0.230113 0.230113 0.230113 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Er",
"S"
],
"chemical_system": "Er-Rb-S",
"density": 4.834386853493772,
"density_atomic": 0.03675270106886638,
"volume": 108.83553816915091,
"volume_molar": 16.385573263624487,
"formula_full": "Rb1 Er1 S2",
"formula_reduced": "RbErS2",
"formula_anonymous": "ABC2",
"energy": -22.20848402,
"energy_per_atom": -5.552121005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.20248402,
"band_gap": 2.3521,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.736000Z",
"spacegroup": 166
},
{
"id": "mp-647589",
"created_at": "2022-09-04T14:47:00.872692Z",
"structure_string": "La24 Ge44\n1.0\n14.366263 0.000000 0.000000\n0.000000 8.835906 0.000000\n0.000000 8.806682 12.980992\nLa Ge\n24 44\ndirect\n0.875464 0.715016 0.164764 La\n0.122481 0.963429 0.168346 La\n0.623288 0.867776 0.002399 La\n0.878479 0.548891 0.832516 La\n0.876026 0.205863 0.164599 La\n0.376026 0.794137 0.335401 La\n0.622481 0.036571 0.331654 La\n0.123288 0.132224 0.497601 La\n0.123974 0.794137 0.835401 La\n0.378479 0.451109 0.667484 La\n0.121521 0.451109 0.167484 La\n0.124536 0.284984 0.835236 La\n0.375464 0.624591 0.995697 La\n0.623974 0.205863 0.664599 La\n0.376712 0.132224 0.997601 La\n0.624536 0.715016 0.664764 La\n0.875464 0.375409 0.504303 La\n0.375464 0.284984 0.335236 La\n0.877519 0.036571 0.831654 La\n0.624536 0.375409 0.004303 La\n0.621521 0.548891 0.332516 La\n0.377519 0.963429 0.668346 La\n0.876712 0.867776 0.502399 La\n0.124536 0.624591 0.495697 La\n0.221698 0.581070 0.293574 Ge\n0.548243 0.117951 0.503452 Ge\n0.712355 0.975118 0.151105 Ge\n0.721698 0.418930 0.206426 Ge\n0.456781 0.522362 0.834728 Ge\n0.787645 0.975118 0.651105 Ge\n0.287645 0.024882 0.848895 Ge\n0.069838 0.705582 0.666365 Ge\n0.542868 0.626651 0.501611 Ge\n0.785696 0.610920 0.015363 Ge\n0.037339 0.210613 0.666954 Ge\n0.048243 0.882049 0.996548 Ge\n0.038130 0.060041 0.333546 Ge\n0.457132 0.373349 0.498389 Ge\n0.209769 0.209662 0.666348 Ge\n0.543219 0.477638 0.165272 Ge\n0.714304 0.610920 0.515363 Ge\n0.212355 0.024882 0.348895 Ge\n0.214304 0.389080 0.984637 Ge\n0.278302 0.581070 0.793574 Ge\n0.709769 0.790338 0.833652 Ge\n0.461870 0.060041 0.833546 Ge\n0.930162 0.294418 0.333635 Ge\n0.276532 0.835397 0.540509 Ge\n0.451757 0.882049 0.496548 Ge\n0.223468 0.835397 0.040509 Ge\n0.537339 0.789387 0.833046 Ge\n0.285696 0.389080 0.484637 Ge\n0.951757 0.117951 0.003452 Ge\n0.962661 0.789387 0.333046 Ge\n0.043219 0.522362 0.334728 Ge\n0.957132 0.626651 0.001611 Ge\n0.569838 0.294418 0.833635 Ge\n0.776532 0.164603 0.959491 Ge\n0.430162 0.705582 0.166365 Ge\n0.790231 0.790338 0.333652 Ge\n0.778302 0.418930 0.706426 Ge\n0.290231 0.209662 0.166348 Ge\n0.538130 0.939959 0.166454 Ge\n0.723468 0.164603 0.459491 Ge\n0.961870 0.939959 0.666454 Ge\n0.462661 0.210613 0.166954 Ge\n0.956781 0.477638 0.665272 Ge\n0.042868 0.373349 0.998389 Ge\n",
"nsites": 68,
"nelements": 2,
"elements": [
"La",
"Ge"
],
"chemical_system": "Ge-La",
"density": 6.580399580156838,
"density_atomic": 0.04126730717768079,
"volume": 1647.7934871596722,
"volume_molar": 14.593006357480586,
"formula_full": "La24 Ge44",
"formula_reduced": "La6Ge11",
"formula_anonymous": "A6B11",
"energy": -367.55647547,
"energy_per_atom": -5.40524228632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.55647547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.547000Z",
"spacegroup": 14
},
{
"id": "mp-777824",
"created_at": "2022-09-04T14:47:00.884607Z",
"structure_string": "Fe6 O5 F7\n1.0\n5.723779 0.000000 0.000000\n1.927661 5.395985 0.000000\n2.539627 1.771683 6.928341\nFe O F\n6 5 7\ndirect\n0.647013 0.670963 0.838349 Fe\n0.350422 0.316466 0.655933 Fe\n0.672245 0.627027 0.332554 Fe\n0.339723 0.367607 0.171155 Fe\n0.975112 0.015604 0.500317 Fe\n0.994346 0.017249 0.999502 Fe\n0.444163 0.435749 0.363765 O\n0.982164 0.355389 0.331562 O\n0.651771 0.007614 0.671956 O\n0.291656 0.714926 0.997338 O\n0.698221 0.309922 0.996322 O\n0.033339 0.635672 0.667079 F\n0.365944 0.956164 0.338724 F\n0.892942 0.895582 0.297522 F\n0.227271 0.234667 0.966585 F\n0.578739 0.574219 0.624274 F\n0.765915 0.774854 0.042510 F\n0.089011 0.090328 0.704553 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.25295755126224,
"density_atomic": 0.0841181397363122,
"volume": 213.98476067617725,
"volume_molar": 7.159146384926956,
"formula_full": "Fe6 O5 F7",
"formula_reduced": "Fe6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -126.72545029,
"energy_per_atom": -7.0403027938888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.52045029,
"band_gap": 1.1025000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0000747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.212000Z",
"spacegroup": 1
},
{
"id": "mp-1219453",
"created_at": "2022-09-04T14:47:00.890215Z",
"structure_string": "Sr12 Ti4 Si16 O61\n1.0\n7.703031 7.806406 0.000000\n-7.703031 7.806406 0.000000\n0.000000 5.184477 10.973079\nSr Ti Si O\n12 4 16 61\ndirect\n0.248003 0.248003 0.893404 Sr\n0.746669 0.746669 0.897797 Sr\n0.252411 0.749239 0.106241 Sr\n0.749239 0.252411 0.106241 Sr\n0.227531 0.227531 0.589702 Sr\n0.728965 0.728965 0.589964 Sr\n0.266313 0.770836 0.414218 Sr\n0.770836 0.266313 0.414218 Sr\n0.053853 0.555836 0.739814 Sr\n0.555836 0.053853 0.739814 Sr\n0.442600 0.442600 0.260131 Sr\n0.946923 0.946923 0.254909 Sr\n0.249636 0.499402 0.998680 Ti\n0.748395 0.998777 0.001908 Ti\n0.499402 0.249636 0.998680 Ti\n0.998777 0.748395 0.001908 Ti\n0.564354 0.359456 0.696753 Si\n0.062467 0.859501 0.701649 Si\n0.138744 0.432942 0.299826 Si\n0.638121 0.938399 0.301755 Si\n0.938399 0.638121 0.301755 Si\n0.432942 0.138744 0.299826 Si\n0.359456 0.564354 0.696753 Si\n0.859501 0.062467 0.701649 Si\n0.744247 0.457672 0.800463 Si\n0.245780 0.955534 0.803006 Si\n0.541383 0.752894 0.203510 Si\n0.041219 0.254019 0.196061 Si\n0.752894 0.541383 0.203510 Si\n0.254019 0.041219 0.196061 Si\n0.955534 0.245780 0.803006 Si\n0.457672 0.744247 0.800463 Si\n0.370258 0.370258 0.982846 O\n0.871758 0.871758 0.985402 O\n0.127518 0.627487 0.016981 O\n0.627487 0.127518 0.016981 O\n0.433850 0.433850 0.690152 O\n0.932009 0.932009 0.692639 O\n0.067694 0.564715 0.308994 O\n0.564715 0.067694 0.308994 O\n0.643702 0.391478 0.938375 O\n0.145929 0.889294 0.940997 O\n0.607414 0.853204 0.065604 O\n0.106600 0.355119 0.057930 O\n0.853204 0.607414 0.065604 O\n0.355119 0.106600 0.057930 O\n0.889294 0.145929 0.940997 O\n0.391478 0.643702 0.938375 O\n0.937220 0.433915 0.978822 O\n0.433915 0.937220 0.978822 O\n0.562289 0.562289 0.023320 O\n0.063870 0.063870 0.019833 O\n0.110494 0.797856 0.593327 O\n0.606601 0.295301 0.590333 O\n0.200767 0.391256 0.408521 O\n0.703070 0.892473 0.409603 O\n0.391256 0.200767 0.408521 O\n0.892473 0.703070 0.409603 O\n0.295301 0.606601 0.590333 O\n0.797856 0.110494 0.593327 O\n0.863484 0.365218 0.779998 O\n0.365218 0.863484 0.779998 O\n0.633287 0.633287 0.224477 O\n0.135308 0.135308 0.211798 O\n0.413979 0.413979 0.503440 O\n0.913367 0.913367 0.501076 O\n0.040602 0.641480 0.507905 O\n0.641480 0.040602 0.507905 O\n0.310812 0.097956 0.770438 O\n0.807013 0.600178 0.770969 O\n0.398522 0.689233 0.234773 O\n0.899000 0.188258 0.228917 O\n0.188258 0.899000 0.228917 O\n0.689233 0.398522 0.234773 O\n0.097956 0.310812 0.770438 O\n0.600178 0.807013 0.770969 O\n0.171648 0.963577 0.699953 O\n0.673310 0.465582 0.694642 O\n0.534572 0.825508 0.307937 O\n0.029717 0.329745 0.298731 O\n0.329745 0.029717 0.298731 O\n0.825508 0.534572 0.307937 O\n0.963577 0.171648 0.699953 O\n0.465582 0.673310 0.694642 O\n0.019371 0.745516 0.833734 O\n0.523449 0.247422 0.830203 O\n0.252570 0.475439 0.167581 O\n0.752241 0.977271 0.170464 O\n0.475439 0.252570 0.167581 O\n0.977271 0.752241 0.170464 O\n0.247422 0.523449 0.830203 O\n0.745516 0.019371 0.833734 O\n0.181105 0.181105 0.418877 O\n",
"nsites": 93,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.357396307957181,
"density_atomic": 0.07047119999564859,
"volume": 1319.6880428564082,
"volume_molar": 8.545534573516345,
"formula_full": "Sr12 Ti4 Si16 O61",
"formula_reduced": "Sr12Ti4Si16O61",
"formula_anonymous": "A4B12C16D61",
"energy": -703.5705226800001,
"energy_per_atom": -7.5652744374193555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.66352268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3928459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.126000Z",
"spacegroup": 8
},
{
"id": "mp-558770",
"created_at": "2022-09-04T14:47:00.891054Z",
"structure_string": "Ni2 As4 S12 N12 F36\n1.0\n9.170396 0.000000 0.000000\n0.000000 9.562885 0.000000\n0.000000 9.505653 13.281999\nNi As S N F\n2 4 12 12 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.449168 0.743080 0.255157 As\n0.550832 0.256920 0.744843 As\n0.949168 0.256920 0.244843 As\n0.050832 0.743080 0.755157 As\n0.502906 0.173612 0.244213 S\n0.190584 0.245744 0.457939 S\n0.497094 0.826388 0.755787 S\n0.690584 0.754256 0.042061 S\n0.002906 0.826388 0.255787 S\n0.809416 0.754256 0.542061 S\n0.997094 0.173612 0.744213 S\n0.700761 0.345125 0.460478 S\n0.299239 0.654875 0.539522 S\n0.309416 0.245744 0.957939 S\n0.799239 0.345125 0.960478 S\n0.200761 0.654875 0.039522 S\n0.109231 0.781760 0.034093 N\n0.195266 0.136500 0.964718 N\n0.988852 0.080598 0.851668 N\n0.511148 0.080598 0.351668 N\n0.390769 0.781760 0.534093 N\n0.695266 0.863500 0.535282 N\n0.609231 0.218240 0.465907 N\n0.804734 0.863500 0.035282 N\n0.488852 0.919402 0.648332 N\n0.890769 0.218240 0.965907 N\n0.304734 0.136500 0.464718 N\n0.011148 0.919402 0.148332 N\n0.795809 0.383872 0.230035 F\n0.568258 0.596300 0.255766 F\n0.330128 0.890941 0.254544 F\n0.567729 0.138895 0.877876 F\n0.432271 0.861105 0.122124 F\n0.068258 0.403700 0.244234 F\n0.169872 0.890941 0.754544 F\n0.207657 0.305720 0.535776 F\n0.704191 0.383872 0.730035 F\n0.830128 0.109059 0.245456 F\n0.431742 0.403700 0.744234 F\n0.645815 0.267455 0.029726 F\n0.449343 0.379383 0.182570 F\n0.036685 0.622624 0.888622 F\n0.600303 0.870631 0.240870 F\n0.931742 0.596300 0.755766 F\n0.707657 0.694280 0.964224 F\n0.354185 0.732545 0.970274 F\n0.067729 0.861105 0.622124 F\n0.463315 0.622624 0.388622 F\n0.050657 0.379383 0.682570 F\n0.854185 0.267455 0.529726 F\n0.295809 0.616128 0.269965 F\n0.550657 0.620617 0.817430 F\n0.963315 0.377376 0.111378 F\n0.792343 0.694280 0.464224 F\n0.204191 0.616128 0.769965 F\n0.100303 0.129369 0.259130 F\n0.145815 0.732545 0.470274 F\n0.399697 0.129369 0.759130 F\n0.899697 0.870631 0.740870 F\n0.292343 0.305720 0.035776 F\n0.536685 0.377376 0.611378 F\n0.932271 0.138895 0.377876 F\n0.669872 0.109059 0.745456 F\n0.949343 0.620617 0.317430 F\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ni",
"As",
"S",
"N",
"F"
],
"chemical_system": "As-F-N-Ni-S",
"density": 2.3578252076296504,
"density_atomic": 0.05666350947977628,
"volume": 1164.7707776299312,
"volume_molar": 10.62789935760925,
"formula_full": "Ni2 As4 S12 N12 F36",
"formula_reduced": "NiAs2S6(NF3)6",
"formula_anonymous": "AB2C6D6E18",
"energy": -342.77241837,
"energy_per_atom": -5.193521490454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.72641837,
"band_gap": 2.435,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.691000Z",
"spacegroup": 14
},
{
"id": "mp-1399724",
"created_at": "2022-09-04T14:47:00.894289Z",
"structure_string": "Mn1 Al1 O3\n1.0\n3.759200 0.000000 0.000000\n0.000000 3.759200 0.000000\n0.000000 0.000000 3.759200\nMn Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.06098517730827,
"density_atomic": 0.09412038788227665,
"volume": 53.123452978688,
"volume_molar": 6.39833822989801,
"formula_full": "Mn1 Al1 O3",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -34.90464661,
"energy_per_atom": -6.980929322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.17564661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4080579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.176000Z",
"spacegroup": 221
},
{
"id": "mp-979910",
"created_at": "2022-09-04T14:47:00.905107Z",
"structure_string": "V1 Cu1 Rh2\n1.0\n0.000000 2.991975 2.991975\n2.991975 0.000000 2.991975\n2.991975 2.991975 0.000000\nV Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Cu",
"Rh"
],
"chemical_system": "Cu-Rh-V",
"density": 9.92887688179836,
"density_atomic": 0.07467171303214072,
"volume": 53.56780817761997,
"volume_molar": 8.064822026257664,
"formula_full": "V1 Cu1 Rh2",
"formula_reduced": "VCuRh2",
"formula_anonymous": "ABC2",
"energy": -28.96911768,
"energy_per_atom": -7.24227942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.96911768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.301000Z",
"spacegroup": 225
},
{
"id": "mp-1218648",
"created_at": "2022-09-04T14:47:00.908861Z",
"structure_string": "Sr12 Al14 Cl2 O32\n1.0\n-6.232912 6.232912 6.240734\n6.232912 -6.232912 6.240734\n6.232912 6.232912 -6.240734\nSr Al Cl O\n12 14 2 32\ndirect\n0.979584 0.479584 0.500000 Sr\n0.770416 0.770416 0.000000 Sr\n0.229584 0.229584 0.000000 Sr\n0.520416 0.020416 0.500000 Sr\n0.375000 0.734692 0.859692 Sr\n0.875000 0.515308 0.140308 Sr\n0.875000 0.988228 0.613228 Sr\n0.375000 0.261772 0.386772 Sr\n0.738228 0.125000 0.113228 Sr\n0.011772 0.625000 0.886772 Sr\n0.484692 0.625000 0.359692 Sr\n0.265308 0.125000 0.640308 Sr\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.375000 0.998725 0.123725 Al\n0.875000 0.251275 0.876275 Al\n0.001275 0.125000 0.376275 Al\n0.748725 0.625000 0.623725 Al\n0.093241 0.375005 0.250311 Al\n0.124694 0.842930 0.749689 Al\n0.625306 0.874995 0.218236 Al\n0.656759 0.407070 0.781764 Al\n0.125005 0.343241 0.750311 Al\n0.592930 0.374694 0.249689 Al\n0.624995 0.875306 0.718236 Al\n0.157070 0.906759 0.281764 Al\n0.750000 0.250000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.632615 0.485037 0.941920 O\n0.543117 0.690695 0.058080 O\n0.206883 0.764963 0.647578 O\n0.117385 0.559305 0.352422 O\n0.235037 0.882615 0.441920 O\n0.440695 0.793117 0.558080 O\n0.514963 0.456883 0.147578 O\n0.309305 0.367385 0.852422 O\n0.816974 0.385410 0.865650 O\n0.933026 0.298677 0.068436 O\n0.519759 0.951323 0.134350 O\n0.230241 0.864590 0.931564 O\n0.316311 0.982640 0.255990 O\n0.433689 0.189679 0.166329 O\n0.023350 0.267360 0.833670 O\n0.726650 0.060321 0.744010 O\n0.732640 0.566311 0.755990 O\n0.939679 0.683689 0.666330 O\n0.017360 0.273350 0.333670 O\n0.810321 0.976650 0.244010 O\n0.135410 0.066974 0.365650 O\n0.048677 0.183026 0.568436 O\n0.701323 0.769759 0.634350 O\n0.614590 0.480241 0.431564 O\n0.752733 0.376503 0.244119 O\n0.132384 0.508614 0.755881 O\n0.617616 0.873497 0.876230 O\n0.997267 0.741386 0.123770 O\n0.126503 0.002733 0.744119 O\n0.258614 0.382384 0.255881 O\n0.623497 0.867616 0.376230 O\n0.491386 0.247267 0.623770 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Cl",
"O"
],
"chemical_system": "Al-Cl-O-Sr",
"density": 3.44519787858654,
"density_atomic": 0.06186907122830672,
"volume": 969.7898935413214,
"volume_molar": 9.733685410885421,
"formula_full": "Sr12 Al14 Cl2 O32",
"formula_reduced": "Sr6Al7ClO16",
"formula_anonymous": "AB6C7D16",
"energy": -439.96325648,
"energy_per_atom": -7.332720941333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.75125648,
"band_gap": 4.0463,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.019000Z",
"spacegroup": 122
},
{
"id": "mp-720829",
"created_at": "2022-09-04T14:47:00.912129Z",
"structure_string": "V4 H32 C8 N8 O24 F4\n1.0\n9.583824 0.000000 0.000000\n0.000000 7.298523 0.000000\n0.000000 1.002212 11.399539\nV H C N O F\n4 32 8 8 24 4\ndirect\n0.531782 0.152917 0.263370 V\n0.031782 0.347083 0.736630 V\n0.468218 0.847083 0.736630 V\n0.968218 0.652917 0.263370 V\n0.960790 0.137810 0.165222 H\n0.460790 0.362190 0.834778 H\n0.039210 0.862190 0.834778 H\n0.539210 0.637810 0.165222 H\n0.804191 0.247384 0.135991 H\n0.304191 0.252616 0.864009 H\n0.195809 0.752616 0.864009 H\n0.695809 0.747384 0.135991 H\n0.957509 0.344437 0.091407 H\n0.457509 0.155563 0.908593 H\n0.042491 0.655563 0.908593 H\n0.542491 0.844437 0.091407 H\n0.895718 0.158231 0.027996 H\n0.395718 0.341769 0.972004 H\n0.104282 0.841769 0.972004 H\n0.604282 0.658231 0.027996 H\n0.879907 0.242158 0.386641 H\n0.379907 0.257842 0.613359 H\n0.120093 0.757842 0.613359 H\n0.620093 0.742158 0.386641 H\n0.739496 0.150730 0.454854 H\n0.239496 0.349270 0.545146 H\n0.260504 0.849270 0.545146 H\n0.760504 0.650730 0.454854 H\n0.869142 0.008132 0.417817 H\n0.369142 0.491868 0.582183 H\n0.130858 0.991868 0.582183 H\n0.630858 0.508132 0.417817 H\n0.894207 0.150057 0.525782 H\n0.394207 0.349943 0.474218 H\n0.105793 0.849943 0.474218 H\n0.605793 0.650057 0.525782 H\n0.774275 0.450183 0.844393 C\n0.274275 0.049817 0.155607 C\n0.225725 0.549817 0.155607 C\n0.725725 0.950183 0.844393 C\n0.730577 0.376239 0.726526 C\n0.230577 0.123761 0.273474 C\n0.269423 0.623761 0.273474 C\n0.769423 0.876239 0.726526 C\n0.904377 0.221596 0.104834 N\n0.404377 0.278404 0.895166 N\n0.095623 0.778404 0.895166 N\n0.595623 0.721596 0.104834 N\n0.846050 0.135457 0.446584 N\n0.346050 0.364543 0.553416 N\n0.153950 0.864543 0.553416 N\n0.653950 0.635457 0.446584 N\n0.617219 0.294680 0.167538 O\n0.117219 0.205320 0.832462 O\n0.382781 0.705320 0.832462 O\n0.882781 0.794680 0.167538 O\n0.873588 0.463953 0.292190 O\n0.373588 0.036047 0.707810 O\n0.126412 0.536047 0.707810 O\n0.626412 0.963953 0.292190 O\n0.909167 0.448520 0.859819 O\n0.409167 0.051480 0.140181 O\n0.090833 0.551480 0.140181 O\n0.590833 0.948520 0.859819 O\n0.837391 0.327558 0.665902 O\n0.337391 0.172442 0.334098 O\n0.162609 0.672442 0.334098 O\n0.662609 0.827558 0.665902 O\n0.813069 0.005171 0.912896 O\n0.313069 0.494829 0.087104 O\n0.186931 0.994829 0.087104 O\n0.686931 0.505171 0.912896 O\n0.607041 0.368702 0.696419 O\n0.107041 0.131298 0.303581 O\n0.392959 0.631298 0.303581 O\n0.892959 0.868702 0.696419 O\n0.574222 0.270772 0.403193 F\n0.074222 0.229228 0.596807 F\n0.425778 0.729228 0.596807 F\n0.925778 0.770772 0.403193 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-V",
"density": 1.8828813660457646,
"density_atomic": 0.10032955539377021,
"volume": 797.3722168509427,
"volume_molar": 6.002359659987025,
"formula_full": "V4 H32 C8 N8 O24 F4",
"formula_reduced": "VH8C2N2O6F",
"formula_anonymous": "ABC2D2E6F8",
"energy": -515.75225882,
"energy_per_atom": -6.44690323525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.72825882,
"band_gap": 3.1362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.460000Z",
"spacegroup": 14
},
{
"id": "mp-1209551",
"created_at": "2022-09-04T14:47:00.913819Z",
"structure_string": "Rb8 Ge46\n1.0\n11.164675 0.000000 0.000000\n0.000000 11.164675 0.000000\n0.000000 0.000000 11.164675\nRb Ge\n8 46\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.000000 0.500000 Rb\n0.750000 0.000000 0.500000 Rb\n0.500000 0.250000 0.000000 Rb\n0.500000 0.750000 0.000000 Rb\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.119628 0.305839 Ge\n0.000000 0.880372 0.694161 Ge\n0.000000 0.880372 0.305839 Ge\n0.000000 0.119628 0.694161 Ge\n0.305839 0.000000 0.119628 Ge\n0.619628 0.500000 0.194161 Ge\n0.694161 0.000000 0.880372 Ge\n0.380372 0.500000 0.805839 Ge\n0.305839 0.000000 0.880372 Ge\n0.380372 0.500000 0.194161 Ge\n0.694161 0.000000 0.119628 Ge\n0.619628 0.500000 0.805839 Ge\n0.119628 0.305839 0.000000 Ge\n0.500000 0.805839 0.380372 Ge\n0.880372 0.694161 0.000000 Ge\n0.500000 0.194161 0.619628 Ge\n0.119628 0.694161 0.000000 Ge\n0.500000 0.194161 0.380372 Ge\n0.880372 0.305839 0.000000 Ge\n0.500000 0.805839 0.619628 Ge\n0.194161 0.619628 0.500000 Ge\n0.805839 0.380372 0.500000 Ge\n0.194161 0.380372 0.500000 Ge\n0.805839 0.619628 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184506 0.184506 0.184506 Ge\n0.815494 0.815494 0.815494 Ge\n0.815494 0.815494 0.184506 Ge\n0.815494 0.184506 0.815494 Ge\n0.684506 0.684506 0.315494 Ge\n0.184506 0.184506 0.815494 Ge\n0.184506 0.815494 0.184506 Ge\n0.315494 0.315494 0.684506 Ge\n0.184506 0.815494 0.815494 Ge\n0.315494 0.315494 0.315494 Ge\n0.815494 0.184506 0.184506 Ge\n0.684506 0.684506 0.684506 Ge\n0.684506 0.315494 0.684506 Ge\n0.315494 0.684506 0.315494 Ge\n0.315494 0.684506 0.684506 Ge\n0.684506 0.315494 0.315494 Ge\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Rb",
"Ge"
],
"chemical_system": "Ge-Rb",
"density": 4.80282105960749,
"density_atomic": 0.038802124388359935,
"volume": 1391.6763798685004,
"volume_molar": 15.520131577658036,
"formula_full": "Rb8 Ge46",
"formula_reduced": "Rb4Ge23",
"formula_anonymous": "A4B23",
"energy": -220.29864767,
"energy_per_atom": -4.079604586481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.29864767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2040708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.905000Z",
"spacegroup": 223
},
{
"id": "mp-1576362",
"created_at": "2022-09-04T14:47:00.914407Z",
"structure_string": "Nb2 V6 O16\n1.0\n-2.940385 5.187208 -0.011353\n-0.004709 -0.023497 9.398793\n3.039747 5.244227 -0.015161\nNb V O\n2 6 16\ndirect\n0.307882 0.499110 0.355967 Nb\n0.699710 0.997957 0.634551 Nb\n0.797598 0.720201 0.858870 V\n0.206667 0.215796 0.136222 V\n0.816850 0.704697 0.350673 V\n0.676933 0.211932 0.159172 V\n0.327087 0.719046 0.838087 V\n0.184077 0.214621 0.645401 V\n0.648959 0.600090 0.175789 O\n0.835995 0.096859 0.820287 O\n0.470676 0.336886 0.036477 O\n0.517454 0.835758 0.968352 O\n0.334744 0.106306 0.334230 O\n0.632447 0.606546 0.704954 O\n0.025287 0.301901 0.972015 O\n0.001062 0.803354 0.000895 O\n0.158768 0.596798 0.181550 O\n0.356036 0.100076 0.817720 O\n0.481647 0.339436 0.464465 O\n0.947199 0.832765 0.536803 O\n0.049017 0.333805 0.473011 O\n0.512628 0.837775 0.541351 O\n0.859103 0.101061 0.323192 O\n0.152373 0.602948 0.669966 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"V",
"O"
],
"chemical_system": "Nb-O-V",
"density": 4.234263827520468,
"density_atomic": 0.08187600756077812,
"volume": 293.1261637566334,
"volume_molar": 7.355195910755237,
"formula_full": "Nb2 V6 O16",
"formula_reduced": "NbV3O8",
"formula_anonymous": "AB3C8",
"energy": -215.50723276,
"energy_per_atom": -8.979468031666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.31523276,
"band_gap": 1.1784,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.151000Z",
"spacegroup": 1
}
]
}