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=-total_magnetization&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12155",
"results": [
{
"id": "mp-550944",
"created_at": "2022-09-04T14:46:52.545044Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n4.075733 0.000000 -0.855765\n-0.179648 4.071780 -0.855605\n-0.047975 -0.049824 9.905084\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.675537 0.675484 0.351075 Sr\n0.324463 0.324516 0.648924 Sr\n0.999999 0.500000 0.999998 Fe\n0.500001 0.000002 0.000003 Fe\n0.902435 0.902465 0.804869 Se\n0.097566 0.097535 0.195131 Se\n0.500000 0.500000 0.000000 O\n0.750001 0.249992 0.500002 F\n0.249999 0.750008 0.499998 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Se",
"O",
"F"
],
"chemical_system": "F-Fe-O-Se-Sr",
"density": 5.049978139928863,
"density_atomic": 0.05486763441822937,
"volume": 164.03112865040552,
"volume_molar": 10.975761619493456,
"formula_full": "Sr2 Fe2 Se2 O1 F2",
"formula_reduced": "Sr2Fe2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -57.26260627,
"energy_per_atom": -6.362511807777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.19560627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.431000Z",
"spacegroup": 139
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 C\n0.987901 0.657328 0.353021 C\n0.825192 0.761652 0.020575 C\n0.174604 0.237759 0.977200 C\n0.805811 0.241046 0.978571 C\n0.964193 0.047273 0.679432 C\n0.969764 0.151635 0.062289 C\n0.143163 0.955757 0.220838 C\n0.910378 0.469008 0.560458 C\n0.031380 0.849096 0.939499 C\n0.766899 0.047808 0.977018 C\n0.172444 0.604301 0.348847 C\n0.633905 0.463669 0.179243 C\n0.842235 0.134920 0.147640 C\n0.330227 0.214432 0.847616 C\n0.860433 0.046766 0.781114 C\n0.398586 0.975412 0.556034 C\n0.738995 0.673058 0.477738 C\n0.842761 0.921379 0.446583 C\n0.475495 0.657568 0.055843 C\n0.157110 0.077622 0.556061 C\n0.347919 0.406470 0.437306 C\n0.092546 0.409765 0.059752 C\n0.544473 0.421265 0.279296 C\n0.828477 0.396336 0.650068 C\n0.364221 0.193847 0.350552 C\n0.481757 0.866792 0.153113 C\n0.904821 0.588508 0.937546 C\n0.037653 0.953837 0.319902 C\n0.305025 0.511636 0.148701 C\n0.670631 0.786486 0.151378 C\n0.452989 0.289111 0.522575 C\n0.233981 0.951625 0.023231 C\n0.195790 0.760115 0.022211 C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 O\n0.800792 0.536414 0.076034 O\n0.154982 0.895343 0.799139 O\n0.349813 0.717813 0.578943 O\n0.630727 0.507899 0.557539 O\n0.097579 0.350520 0.701298 O\n0.472885 0.934511 0.547131 O\n0.960381 0.986820 0.328506 O\n0.586698 0.741651 0.301718 O\n0.772968 0.637383 0.423825 O\n0.643184 0.403649 0.796301 O\n0.821311 0.366209 0.330732 O\n0.367719 0.491694 0.439123 O\n0.201060 0.565619 0.292038 O\n0.072946 0.450418 0.442715 O\n0.287367 0.944221 0.702496 O\n0.229784 0.358803 0.577955 O\n0.966254 0.323434 0.831069 O\n0.717098 0.056113 0.299231 O\n0.052560 0.130299 0.059643 O\n0.845741 0.105200 0.201346 O\n0.798019 0.433974 0.705903 O\n0.989882 0.569702 0.939306 O\n0.390296 0.027284 0.952024 O\n0.199732 0.465791 0.924797 O\n0.602873 0.852658 0.702053 O\n0.729557 0.701273 0.793042 O\n0.073132 0.107735 0.547164 O\n0.784061 0.276042 0.925135 O\n0.414408 0.259474 0.698011 O\n0.033774 0.774602 0.574142 O\n0.630495 0.157905 0.670116 O\n0.904872 0.772716 0.707669 O\n0.756702 0.784685 0.199418 O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"In",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-In-Mn-O",
"density": 2.310769893636467,
"density_atomic": 0.06117570455022403,
"volume": 2746.188233305517,
"volume_molar": 9.844007199060442,
"formula_full": "Mn8 In8 Fe8 C72 O72",
"formula_reduced": "MnInFe(CO)9",
"formula_anonymous": "ABCD9E9",
"energy": -1299.22660883,
"energy_per_atom": -7.7334917192261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.37060883,
"band_gap": 2.1518,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
},
{
"id": "mp-695866",
"created_at": "2022-09-04T14:46:55.338810Z",
"structure_string": "Be4 H32 N8 F16\n1.0\n5.855440 0.000000 0.000000\n0.000000 7.989255 0.000000\n0.000000 0.000000 11.054891\nBe H N F\n4 32 8 16\ndirect\n0.250000 0.943682 0.161286 Be\n0.250000 0.443682 0.338714 Be\n0.750000 0.056318 0.838714 Be\n0.750000 0.556318 0.661286 Be\n0.250000 0.546115 0.084812 H\n0.250000 0.046115 0.415188 H\n0.750000 0.453885 0.915188 H\n0.750000 0.953885 0.584812 H\n0.250000 0.240829 0.146905 H\n0.250000 0.740829 0.353095 H\n0.750000 0.759171 0.853095 H\n0.750000 0.259171 0.646905 H\n0.112472 0.158038 0.031494 H\n0.387528 0.658038 0.468506 H\n0.612472 0.841962 0.968506 H\n0.887528 0.341962 0.531494 H\n0.887528 0.841962 0.968506 H\n0.612472 0.341962 0.531494 H\n0.387528 0.158038 0.031494 H\n0.112472 0.658038 0.468506 H\n0.250000 0.502258 0.719545 H\n0.250000 0.002258 0.780455 H\n0.750000 0.497742 0.280455 H\n0.750000 0.997742 0.219545 H\n0.250000 0.488563 0.873319 H\n0.250000 0.988563 0.626681 H\n0.750000 0.511437 0.126681 H\n0.750000 0.011437 0.373319 H\n0.107780 0.344102 0.793799 H\n0.392220 0.844102 0.706201 H\n0.607780 0.655898 0.206201 H\n0.892220 0.155898 0.293799 H\n0.892220 0.655898 0.206201 H\n0.607780 0.155898 0.293799 H\n0.392220 0.344102 0.793799 H\n0.107780 0.844102 0.706201 H\n0.250000 0.141141 0.088522 N\n0.250000 0.641141 0.411478 N\n0.750000 0.858859 0.911478 N\n0.750000 0.358859 0.588522 N\n0.250000 0.420334 0.791540 N\n0.250000 0.920334 0.708460 N\n0.750000 0.579666 0.208460 N\n0.750000 0.079666 0.291540 N\n0.024055 0.349904 0.363739 F\n0.475945 0.849904 0.136261 F\n0.524055 0.650096 0.636261 F\n0.975945 0.150096 0.863739 F\n0.975945 0.650096 0.636261 F\n0.524055 0.150096 0.863739 F\n0.475945 0.349904 0.363739 F\n0.024055 0.849904 0.136261 F\n0.250000 0.979685 0.303597 F\n0.250000 0.479685 0.196403 F\n0.750000 0.020315 0.696403 F\n0.750000 0.520315 0.803597 F\n0.250000 0.588756 0.998280 F\n0.250000 0.088756 0.501720 F\n0.750000 0.411244 0.001720 F\n0.750000 0.911244 0.498280 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Be",
"H",
"N",
"F"
],
"chemical_system": "Be-F-H-N",
"density": 1.5551452398627585,
"density_atomic": 0.1160194940549922,
"volume": 517.1544703647866,
"volume_molar": 5.190628358666656,
"formula_full": "Be4 H32 N8 F16",
"formula_reduced": "BeH8(NF2)2",
"formula_anonymous": "AB2C4D8",
"energy": -310.84420775,
"energy_per_atom": -5.180736795833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.56420775,
"band_gap": 6.4265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.519000Z",
"spacegroup": 62
},
{
"id": "mp-13150",
"created_at": "2022-09-04T14:46:33.496473Z",
"structure_string": "B1 N1\n1.0\n3.732245 -1.255840 0.000000\n3.732245 1.255840 0.000000\n3.309676 0.000000 2.133737\nB N\n1 1\ndirect\n0.999586 0.999586 0.999586 B\n0.332847 0.332847 0.332847 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.060322889647816,
"density_atomic": 0.09998955952241245,
"volume": 20.002088313547418,
"volume_molar": 6.022769565906678,
"formula_full": "B1 N1",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -17.9345718,
"energy_per_atom": -8.9672859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.5735718,
"band_gap": 4.3887,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.667000Z",
"spacegroup": 160
},
{
"id": "mp-28473",
"created_at": "2022-09-04T14:46:41.813761Z",
"structure_string": "C2 Cl2 F6\n1.0\n3.746754 -4.931268 0.000000\n3.746754 4.931268 0.000000\n0.000000 0.000000 4.894075\nC Cl F\n2 2 6\ndirect\n0.689637 0.310363 0.001557 C\n0.310363 0.689637 0.501557 C\n0.861670 0.138330 0.092727 Cl\n0.138330 0.861670 0.592727 Cl\n0.675432 0.324568 0.727022 F\n0.324568 0.675432 0.227022 F\n0.772809 0.519515 0.102097 F\n0.227191 0.480485 0.602097 F\n0.480485 0.227191 0.102097 F\n0.519515 0.772809 0.602097 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F",
"density": 1.918271964625471,
"density_atomic": 0.055294966389963576,
"volume": 180.84828787987237,
"volume_molar": 10.890938458175937,
"formula_full": "C2 Cl2 F6",
"formula_reduced": "CClF3",
"formula_anonymous": "ABC3",
"energy": -51.48228850000001,
"energy_per_atom": -5.148228850000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.4822885,
"band_gap": 6.616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.700000Z",
"spacegroup": 36
},
{
"id": "mp-1034325",
"created_at": "2022-09-04T14:46:41.677377Z",
"structure_string": "Mg14 Cd1 Sn1 O16\n1.0\n8.748821 0.000000 0.000000\n0.000000 8.776880 0.000000\n0.000000 0.000000 4.412389\nMg Cd Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.254896 0.500000 Mg\n0.000000 0.745104 0.500000 Mg\n0.500000 0.250942 0.500000 Mg\n0.500000 0.749058 0.500000 Mg\n0.259520 0.000000 0.500000 Mg\n0.255959 0.500000 0.500000 Mg\n0.740479 0.000000 0.500000 Mg\n0.744041 0.500000 0.500000 Mg\n0.258111 0.252627 0.000000 Mg\n0.258111 0.747373 0.000000 Mg\n0.741889 0.252627 -0.000000 Mg\n0.741889 0.747373 0.000000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Sn\n0.272344 0.000000 0.000000 O\n0.269007 0.500000 0.000000 O\n0.727656 0.000000 0.000000 O\n0.730993 0.500000 0.000000 O\n0.249582 0.250316 0.500000 O\n0.249582 0.749684 0.500000 O\n0.750418 0.250316 0.500000 O\n0.750418 0.749684 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254654 0.000000 O\n0.000000 0.745346 0.000000 O\n0.500000 0.250972 -0.000000 O\n0.500000 0.749028 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.055004739197707,
"density_atomic": 0.09444663592526358,
"volume": 338.8156675619645,
"volume_molar": 6.376236380473488,
"formula_full": "Mg14 Cd1 Sn1 O16",
"formula_reduced": "Mg14CdSnO16",
"formula_anonymous": "ABC14D16",
"energy": -193.51250949,
"energy_per_atom": -6.0472659215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.52050949,
"band_gap": 3.5546000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.023000Z",
"spacegroup": 47
},
{
"id": "mp-1520142",
"created_at": "2022-09-04T14:46:35.922051Z",
"structure_string": "K1 La1 Ce1 Ge1 O6\n1.0\n-0.000000 -4.115560 -4.115560\n4.115560 0.000000 -4.115560\n4.115560 -4.115560 0.000000\nK La Ce Ge O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ge\n0.732457 0.267543 0.267543 O\n0.267543 0.732457 0.732457 O\n0.732457 0.267543 0.732457 O\n0.267543 0.732457 0.267543 O\n0.732457 0.732457 0.267543 O\n0.267543 0.267543 0.732457 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Ce",
"Ge",
"O"
],
"chemical_system": "Ce-Ge-K-La-O",
"density": 5.797540007987701,
"density_atomic": 0.0717270866888012,
"volume": 139.41734512913524,
"volume_molar": 8.395908767531527,
"formula_full": "K1 La1 Ce1 Ge1 O6",
"formula_reduced": "KLaCeGeO6",
"formula_anonymous": "ABCDE6",
"energy": -75.67335471,
"energy_per_atom": -7.567335471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.55135471,
"band_gap": 2.0494000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.099000Z",
"spacegroup": 216
},
{
"id": "mp-1204783",
"created_at": "2022-09-04T14:46:55.212499Z",
"structure_string": "Cs12 Sb4 S16\n1.0\n10.150372 0.000000 0.000000\n0.000000 10.241206 0.000000\n0.000000 0.000000 11.947654\nCs Sb S\n12 4 16\ndirect\n0.848397 0.913316 0.750000 Cs\n0.348397 0.586684 0.750000 Cs\n0.151603 0.086684 0.250000 Cs\n0.651603 0.413316 0.250000 Cs\n0.045758 0.294617 0.542422 Cs\n0.545758 0.205383 0.957578 Cs\n0.954242 0.705383 0.042422 Cs\n0.454242 0.794617 0.457578 Cs\n0.954242 0.705383 0.457578 Cs\n0.454242 0.794617 0.042422 Cs\n0.045758 0.294617 0.957578 Cs\n0.545758 0.205383 0.542422 Cs\n0.774942 0.480695 0.750000 Sb\n0.274942 0.019305 0.750000 Sb\n0.225058 0.519305 0.250000 Sb\n0.725058 0.980695 0.250000 Sb\n0.796153 0.250426 0.750000 S\n0.296153 0.249574 0.750000 S\n0.203847 0.749574 0.250000 S\n0.703847 0.750426 0.250000 S\n0.988668 0.575575 0.750000 S\n0.488668 0.924425 0.750000 S\n0.011332 0.424425 0.250000 S\n0.511332 0.075575 0.250000 S\n0.836927 0.044990 0.414805 S\n0.336927 0.455010 0.085195 S\n0.163073 0.955010 0.914805 S\n0.663073 0.544990 0.585195 S\n0.163073 0.955010 0.585195 S\n0.663073 0.544990 0.914805 S\n0.836927 0.044990 0.085195 S\n0.336927 0.455010 0.414805 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"S"
],
"chemical_system": "Cs-S-Sb",
"density": 3.46945794513841,
"density_atomic": 0.02576524522501859,
"volume": 1241.9831335013778,
"volume_molar": 23.3731164109099,
"formula_full": "Cs12 Sb4 S16",
"formula_reduced": "Cs3SbS4",
"formula_anonymous": "AB3C4",
"energy": -130.59384923,
"energy_per_atom": -4.0810577884375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.54584923,
"band_gap": 2.1305,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.021000Z",
"spacegroup": 62
},
{
"id": "mp-1205011",
"created_at": "2022-09-04T14:46:32.866327Z",
"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.364914624906901,
"density_atomic": 0.08363609562154714,
"volume": 1913.0496086761282,
"volume_molar": 7.200408765194101,
"formula_full": "Sr8 H48 Cl16 O88",
"formula_reduced": "SrH6Cl2O11",
"formula_anonymous": "AB2C6D11",
"energy": -828.98463621,
"energy_per_atom": -5.181153976312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -768.52863621,
"band_gap": 5.314500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.335000Z",
"spacegroup": 14
},
{
"id": "mp-1033065",
"created_at": "2022-09-04T14:46:32.224185Z",
"structure_string": "Cs1 Mg6 Al1 O8\n1.0\n8.566992 -0.000000 0.000000\n0.000000 4.752991 0.000000\n-0.000000 -0.000000 4.752991\nCs Mg Al O\n1 6 1 8\ndirect\n0.500000 -0.000000 -0.000000 Cs\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245989 0.000000 0.500000 Mg\n0.754011 -0.000000 0.500000 Mg\n0.245989 0.500000 -0.000000 Mg\n0.754011 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Al\n0.199559 -0.000000 -0.000000 O\n0.800441 0.000000 0.000000 O\n0.246743 0.500000 0.500000 O\n0.753257 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Cs-Mg-O",
"density": 3.72124600509728,
"density_atomic": 0.0826718464231053,
"volume": 193.53626043518835,
"volume_molar": 7.284391265654519,
"formula_full": "Cs1 Mg6 Al1 O8",
"formula_reduced": "CsMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -91.55607473,
"energy_per_atom": -5.722254670625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.06007473,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.382000Z",
"spacegroup": 123
},
{
"id": "mp-1209982",
"created_at": "2022-09-04T14:46:35.317363Z",
"structure_string": "Na2 Mo2 O6 F2\n1.0\n3.760762 0.000000 0.000000\n0.000000 6.657781 0.000000\n0.000000 2.490334 6.875860\nNa Mo O F\n2 2 6 2\ndirect\n0.250000 0.911275 0.704903 Na\n0.750000 0.088725 0.295097 Na\n0.250000 0.603107 0.286021 Mo\n0.750000 0.396893 0.713979 Mo\n0.250000 0.362131 0.239739 O\n0.750000 0.637869 0.760261 O\n0.250000 0.790683 0.054783 O\n0.750000 0.209317 0.945217 O\n0.250000 0.410678 0.627501 O\n0.750000 0.589322 0.372499 O\n0.250000 0.864098 0.400343 F\n0.750000 0.135902 0.599657 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-Na-O",
"density": 3.5866393456684893,
"density_atomic": 0.06970258188011794,
"volume": 172.16005026383243,
"volume_molar": 8.639767132812283,
"formula_full": "Na2 Mo2 O6 F2",
"formula_reduced": "NaMoO3F",
"formula_anonymous": "ABCD3",
"energy": -85.28695856,
"energy_per_atom": -7.1072465466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.83695856,
"band_gap": 3.2261,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.401000Z",
"spacegroup": 11
},
{
"id": "mp-1035403",
"created_at": "2022-09-04T14:46:37.732883Z",
"structure_string": "Na1 Li1 Mg14 O15\n1.0\n8.546532 0.000000 0.000000\n0.000000 8.631019 0.000000\n0.000000 0.000000 4.270028\nNa Li Mg O\n1 1 14 15\ndirect\n0.994638 0.500000 -0.000000 Na\n0.995077 -0.000000 -0.000000 Li\n0.502889 -0.000000 -0.000000 Mg\n0.518202 0.500000 -0.000000 Mg\n0.001077 0.243816 0.500000 Mg\n0.001077 0.756184 0.500000 Mg\n0.499164 0.250064 0.500000 Mg\n0.499164 0.749936 0.500000 Mg\n0.242685 -0.000000 0.500000 Mg\n0.243986 0.500000 0.500000 Mg\n0.759165 -0.000000 0.500000 Mg\n0.764039 0.500000 0.500000 Mg\n0.240822 0.222887 -0.000000 Mg\n0.240822 0.777113 0.000000 Mg\n0.761880 0.246322 -0.000000 Mg\n0.761880 0.753678 -0.000000 Mg\n0.263732 -0.000000 -0.000000 O\n0.738702 -0.000000 -0.000000 O\n0.741995 0.500000 -0.000000 O\n0.250399 0.258642 0.500000 O\n0.250399 0.741358 0.500000 O\n0.748433 0.253173 0.500000 O\n0.748433 0.746827 0.500000 O\n0.002807 -0.000000 0.500000 O\n0.013612 0.500000 0.500000 O\n0.496927 -0.000000 0.500000 O\n0.482123 0.500000 0.500000 O\n0.006627 0.243259 -0.000000 O\n0.006627 0.756741 -0.000000 O\n0.486309 0.261242 -0.000000 O\n0.486309 0.738758 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-Na-O",
"density": 3.216864175057331,
"density_atomic": 0.09841900617965474,
"volume": 314.9798113528233,
"volume_molar": 6.118879872661122,
"formula_full": "Na1 Li1 Mg14 O15",
"formula_reduced": "NaLiMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -187.01537462,
"energy_per_atom": -6.03275402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.71037462,
"band_gap": 2.2284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.352000Z",
"spacegroup": 25
}
]
}