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=-spacegroup&page=10134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10132",
"results": [
{
"id": "mp-1197287",
"created_at": "2022-09-04T14:39:44.027067Z",
"structure_string": "Ge12 S24\n1.0\n22.866118 0.000000 0.000000\n0.000000 6.963847 0.000000\n0.000000 3.357889 6.102630\nGe S\n12 24\ndirect\n0.012176 0.002219 0.000272 Ge\n0.987824 0.502219 0.000272 Ge\n0.262883 0.244078 0.755870 Ge\n0.737117 0.744078 0.755870 Ge\n0.487807 0.001069 0.506815 Ge\n0.512193 0.501069 0.506815 Ge\n0.238096 0.249638 0.252434 Ge\n0.761904 0.749638 0.252434 Ge\n0.125353 0.390661 0.861655 Ge\n0.874647 0.890661 0.861655 Ge\n0.375272 0.387791 0.367519 Ge\n0.624728 0.887791 0.367519 Ge\n0.051017 0.632229 0.716281 S\n0.948983 0.132229 0.716281 S\n0.102143 0.079193 0.853396 S\n0.897857 0.579193 0.853396 S\n0.200255 0.530320 0.622087 S\n0.799745 0.030320 0.622087 S\n0.301799 0.531916 0.123772 S\n0.698201 0.031916 0.123772 S\n0.448448 0.633888 0.223313 S\n0.551552 0.133888 0.223313 S\n0.999059 0.140160 0.230660 S\n0.000941 0.640160 0.230660 S\n0.148861 0.402269 0.170417 S\n0.851139 0.902269 0.170417 S\n0.245740 0.018002 0.615215 S\n0.754260 0.518002 0.615215 S\n0.253665 0.016743 0.119207 S\n0.746335 0.516743 0.119207 S\n0.354495 0.373499 0.690210 S\n0.645505 0.873499 0.690210 S\n0.395769 0.064416 0.383001 S\n0.604231 0.564416 0.383001 S\n0.493857 0.636910 0.735176 S\n0.506143 0.136910 0.735176 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ge",
"S"
],
"chemical_system": "Ge-S",
"density": 2.804545495924188,
"density_atomic": 0.03704621134046079,
"volume": 971.7592892065013,
"volume_molar": 16.25575340121972,
"formula_full": "Ge12 S24",
"formula_reduced": "GeS2",
"formula_anonymous": "AB2",
"energy": -178.38234103,
"energy_per_atom": -4.955065028611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.31034103,
"band_gap": 2.2279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0346351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.464000Z",
"spacegroup": 7
},
{
"id": "mp-768334",
"created_at": "2022-09-04T14:39:44.919759Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.732197 0.000000 0.000000\n0.000000 17.291687 0.217670\n0.000000 0.065389 5.119589\nLi Mn O F\n4 8 4 20\ndirect\n0.010350 0.381795 0.251247 Li\n0.989233 0.610823 0.746404 Li\n0.489650 0.881795 0.251247 Li\n0.510767 0.110823 0.746404 Li\n0.010034 0.281616 0.764365 Mn\n0.017978 0.055211 0.249411 Mn\n0.044481 0.709964 0.225012 Mn\n0.999480 0.945780 0.757439 Mn\n0.455519 0.209964 0.225012 Mn\n0.482022 0.555211 0.249411 Mn\n0.489966 0.781616 0.764365 Mn\n0.500520 0.445780 0.757439 Mn\n0.262344 0.784980 0.067778 O\n0.243893 0.628237 0.084322 O\n0.256107 0.128237 0.084322 O\n0.237656 0.284980 0.067778 O\n0.237016 0.959434 0.084235 F\n0.232340 0.044527 0.569111 F\n0.262952 0.209436 0.562391 F\n0.226552 0.371255 0.582831 F\n0.273448 0.871255 0.582831 F\n0.237048 0.709436 0.562391 F\n0.262984 0.459434 0.084235 F\n0.267660 0.544527 0.569111 F\n0.710755 0.472768 0.409358 F\n0.711283 0.542743 0.930529 F\n0.771394 0.291036 0.452406 F\n0.786198 0.706838 0.935771 F\n0.713398 0.135783 0.405502 F\n0.714152 0.867775 0.921886 F\n0.785848 0.367775 0.921886 F\n0.786602 0.635783 0.405502 F\n0.728606 0.791036 0.452406 F\n0.713802 0.206838 0.935771 F\n0.788717 0.042743 0.930529 F\n0.789245 0.972768 0.409358 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6125475911760394,
"density_atomic": 0.08594825293047345,
"volume": 418.8566814629922,
"volume_molar": 7.006705261212838,
"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
"formula_anonymous": "ABC2D5",
"energy": -235.10596297,
"energy_per_atom": -6.530721193611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.77396297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0010865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.828000Z",
"spacegroup": 7
},
{
"id": "mp-764559",
"created_at": "2022-09-04T14:39:45.089453Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n8.936498 0.000000 0.000000\n0.000000 5.283213 0.000000\n0.000000 0.210066 10.340196\nLi Fe B O\n4 8 8 24\ndirect\n0.990787 0.658324 0.836580 Li\n0.995321 0.343013 0.086147 Li\n0.009213 0.658324 0.336580 Li\n0.004679 0.343013 0.586147 Li\n0.821789 0.851284 0.118883 Fe\n0.824975 0.148371 0.369707 Fe\n0.658761 0.666820 0.866235 Fe\n0.663765 0.338765 0.625255 Fe\n0.341239 0.666820 0.366235 Fe\n0.178211 0.851284 0.618883 Fe\n0.336235 0.338765 0.125255 Fe\n0.175025 0.148371 0.869707 Fe\n0.832515 0.828285 0.631099 B\n0.674775 0.658507 0.377100 B\n0.834881 0.176855 0.869180 B\n0.670755 0.343530 0.115805 B\n0.325225 0.658507 0.877100 B\n0.329245 0.343530 0.615805 B\n0.167485 0.828285 0.131099 B\n0.165119 0.176855 0.369180 B\n0.965975 0.698135 0.633235 O\n0.826124 0.916074 0.896703 O\n0.966160 0.304065 0.890517 O\n0.803510 0.778584 0.328991 O\n0.701685 0.702871 0.669735 O\n0.801801 0.221465 0.158975 O\n0.826116 0.082446 0.593093 O\n0.689127 0.577890 0.053303 O\n0.539395 0.770538 0.363075 O\n0.693012 0.424233 0.438467 O\n0.709450 0.307301 0.823590 O\n0.460605 0.770538 0.863075 O\n0.534327 0.236220 0.135079 O\n0.298315 0.702871 0.169735 O\n0.310873 0.577890 0.553303 O\n0.465673 0.236220 0.635079 O\n0.306988 0.424233 0.938467 O\n0.173876 0.916074 0.396703 O\n0.196490 0.778584 0.828991 O\n0.290550 0.307301 0.323590 O\n0.198199 0.221465 0.658975 O\n0.034025 0.698135 0.133235 O\n0.173884 0.082446 0.093093 O\n0.033840 0.304065 0.390517 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.214293642620451,
"density_atomic": 0.0901277279145476,
"volume": 488.19604153027717,
"volume_molar": 6.681784728568488,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.20905779,
"energy_per_atom": -7.891114949772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.67305779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.424000Z",
"spacegroup": 7
},
{
"id": "mp-766488",
"created_at": "2022-09-04T14:39:45.355259Z",
"structure_string": "Li6 Mn6 B8 O24\n1.0\n9.077719 0.000000 0.000000\n0.000000 5.346526 0.000000\n0.000000 4.930161 9.608853\nLi Mn B O\n6 6 8 24\ndirect\n0.235126 0.514552 0.338298 Li\n0.906191 0.445008 0.371173 Li\n0.428608 0.539470 0.124183 Li\n0.764874 0.514552 0.838298 Li\n0.093809 0.445008 0.871173 Li\n0.571392 0.539470 0.624183 Li\n0.577872 0.987814 0.875159 Mn\n0.243363 0.943567 0.882538 Mn\n0.052247 0.013975 0.622700 Mn\n0.422128 0.987814 0.375159 Mn\n0.756637 0.943567 0.382538 Mn\n0.947753 0.013975 0.122700 Mn\n0.573659 0.446491 0.379849 B\n0.903816 0.961390 0.873131 B\n0.066654 0.560488 0.106650 B\n0.413036 0.019343 0.644126 B\n0.096184 0.961390 0.373131 B\n0.426341 0.446491 0.879849 B\n0.586964 0.019343 0.144126 B\n0.933346 0.560488 0.606650 B\n0.571973 0.866434 0.071085 O\n0.931305 0.332695 0.582118 O\n0.193135 0.729470 0.079810 O\n0.535727 0.122769 0.681431 O\n0.272481 0.062992 0.684483 O\n0.942799 0.627324 0.159518 O\n0.435233 0.384982 0.344051 O\n0.698714 0.303129 0.383740 O\n0.778355 0.840681 0.862553 O\n0.036151 0.877293 0.830819 O\n0.085082 0.166499 0.419285 O\n0.421075 0.674311 0.912483 O\n0.068695 0.332695 0.082118 O\n0.428027 0.866434 0.571085 O\n0.806865 0.729470 0.579810 O\n0.464273 0.122769 0.181431 O\n0.727519 0.062992 0.184483 O\n0.057201 0.627324 0.659518 O\n0.564767 0.384982 0.844051 O\n0.221645 0.840681 0.362553 O\n0.963849 0.877293 0.330819 O\n0.301286 0.303129 0.883740 O\n0.578925 0.674311 0.412483 O\n0.914918 0.166499 0.919285 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.997168475128654,
"density_atomic": 0.09434800227952567,
"volume": 466.35857608983395,
"volume_molar": 6.382902249650343,
"formula_full": "Li6 Mn6 B8 O24",
"formula_reduced": "Li3Mn3(BO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -345.22732792,
"energy_per_atom": -7.846075634545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.73132792,
"band_gap": 0.4958,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.246000Z",
"spacegroup": 7
},
{
"id": "mp-1229057",
"created_at": "2022-09-04T14:39:45.520668Z",
"structure_string": "Al2 Si6 O16\n1.0\n5.042927 0.000000 0.000000\n0.000000 8.878317 0.000000\n0.000000 8.529627 8.970427\nAl Si O\n2 6 16\ndirect\n0.648573 0.652306 0.665850 Al\n0.351427 0.652306 0.165850 Al\n0.860575 0.990282 0.328131 Si\n0.151213 0.338837 0.837768 Si\n0.367709 0.016341 0.168760 Si\n0.848787 0.338837 0.337768 Si\n0.632291 0.016341 0.668760 Si\n0.139425 0.990282 0.828131 Si\n0.377087 0.493056 0.715293 O\n0.139700 0.943087 0.290377 O\n0.897527 0.482243 0.795093 O\n0.638101 0.084525 0.198557 O\n0.102473 0.482243 0.295093 O\n0.361899 0.084525 0.698557 O\n0.622913 0.493056 0.215293 O\n0.860300 0.943087 0.790377 O\n0.751139 0.780301 0.486235 O\n0.254669 0.221444 0.004585 O\n0.745331 0.221444 0.504585 O\n0.248861 0.780301 0.986235 O\n0.567653 0.832021 0.676255 O\n0.927486 0.165557 0.333096 O\n0.072514 0.165557 0.833096 O\n0.432347 0.832021 0.176255 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 1.9782180828718978,
"density_atomic": 0.05975645101591078,
"volume": 401.6302774341426,
"volume_molar": 10.077808600776079,
"formula_full": "Al2 Si6 O16",
"formula_reduced": "AlSi3O8",
"formula_anonymous": "AB3C8",
"energy": -192.9779161,
"energy_per_atom": -8.040746504166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.9859161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0043433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.914000Z",
"spacegroup": 7
},
{
"id": "mp-626450",
"created_at": "2022-09-04T14:39:45.756047Z",
"structure_string": "P4 H12 O16\n1.0\n4.910446 0.000000 0.000000\n0.000000 5.811294 0.000000\n0.000000 0.928531 11.272038\nP H O\n4 12 16\ndirect\n0.045029 0.788473 0.638750 P\n0.542732 0.207604 0.859487 P\n0.457268 0.207604 0.359487 P\n0.954971 0.788473 0.138750 P\n0.704361 0.691541 0.527327 H\n0.230103 0.195564 0.000592 H\n0.769897 0.195564 0.500592 H\n0.295639 0.691541 0.027327 H\n0.198930 0.138764 0.674224 H\n0.701903 0.861288 0.825150 H\n0.298097 0.861288 0.325150 H\n0.801070 0.138764 0.174224 H\n0.368883 0.529700 0.681958 H\n0.870180 0.467069 0.820131 H\n0.129820 0.467069 0.320131 H\n0.631117 0.529700 0.181958 H\n0.901373 0.720120 0.521782 O\n0.393675 0.282273 0.974062 O\n0.606325 0.282273 0.474062 O\n0.098627 0.720120 0.021782 O\n0.066546 0.058583 0.619813 O\n0.569457 0.938506 0.879248 O\n0.430543 0.938506 0.379248 O\n0.933454 0.058583 0.119813 O\n0.892995 0.708994 0.750690 O\n0.395115 0.284742 0.745167 O\n0.604885 0.284742 0.245167 O\n0.107005 0.708994 0.250690 O\n0.340872 0.687942 0.634564 O\n0.833285 0.312194 0.867306 O\n0.166715 0.312194 0.367306 O\n0.659128 0.687942 0.134564 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 2.0235669679265196,
"density_atomic": 0.09948411645259213,
"volume": 321.6593878606661,
"volume_molar": 6.053369095226145,
"formula_full": "P4 H12 O16",
"formula_reduced": "PH3O4",
"formula_anonymous": "AB3C4",
"energy": -201.25584355,
"energy_per_atom": -6.2892451109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.26384355,
"band_gap": 5.6683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.914000Z",
"spacegroup": 7
},
{
"id": "mp-1343485",
"created_at": "2022-09-04T14:39:46.106853Z",
"structure_string": "Ho2 V4 O12\n1.0\n5.537129 0.000000 0.000000\n0.000000 5.169679 0.000000\n0.000000 5.183976 7.451448\nHo V O\n2 4 12\ndirect\n0.160270 0.737014 0.248939 Ho\n0.839730 0.737014 0.748939 Ho\n0.724747 0.969460 0.002982 V\n0.712772 0.481624 0.492877 V\n0.275253 0.969460 0.502982 V\n0.287228 0.481624 0.992877 V\n0.720784 0.159726 0.744295 O\n0.429580 0.753440 0.052514 O\n0.437867 0.361671 0.448422 O\n0.949443 0.695589 0.034151 O\n0.951423 0.261884 0.467632 O\n0.240885 0.818055 0.757639 O\n0.279216 0.159726 0.244295 O\n0.570420 0.753440 0.552514 O\n0.562133 0.361671 0.948422 O\n0.048577 0.261884 0.967632 O\n0.050557 0.695589 0.534151 O\n0.759115 0.818055 0.257639 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ho",
"V",
"O"
],
"chemical_system": "Ho-O-V",
"density": 5.648967977964941,
"density_atomic": 0.08438856679863563,
"volume": 213.29903662128575,
"volume_molar": 7.136204569476543,
"formula_full": "Ho2 V4 O12",
"formula_reduced": "HoV2O6",
"formula_anonymous": "AB2C6",
"energy": -155.32076004,
"energy_per_atom": -8.628931113333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.27676004,
"band_gap": 0.8904999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0010989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.111000Z",
"spacegroup": 7
},
{
"id": "mp-1044950",
"created_at": "2022-09-04T14:39:46.429481Z",
"structure_string": "La2 Ti2 Zn2 Cr2 O12\n1.0\n5.564686 0.000000 0.000000\n0.000000 5.371624 0.000000\n0.000000 5.359652 7.724779\nLa Ti Zn Cr O\n2 2 2 2 12\ndirect\n0.204573 0.738524 0.251693 La\n0.795427 0.738524 0.751693 La\n0.274297 0.495358 0.004285 Ti\n0.725703 0.495358 0.504285 Ti\n0.767795 0.250386 0.252247 Zn\n0.232205 0.250386 0.752247 Zn\n0.254484 0.999267 0.500834 Cr\n0.745516 0.999267 0.000834 Cr\n0.725039 0.178212 0.745726 O\n0.460621 0.741393 0.043885 O\n0.471535 0.337365 0.448823 O\n0.944134 0.633740 0.056447 O\n0.945223 0.249131 0.444829 O\n0.229416 0.876625 0.751234 O\n0.274961 0.178212 0.245726 O\n0.539379 0.741393 0.543885 O\n0.528465 0.337365 0.948823 O\n0.055866 0.633740 0.556447 O\n0.054777 0.249131 0.944829 O\n0.770584 0.876625 0.251234 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Ti",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Ti-Zn",
"density": 5.755666167344334,
"density_atomic": 0.08661590817437613,
"volume": 230.90446572165212,
"volume_molar": 6.952695973441921,
"formula_full": "La2 Ti2 Zn2 Cr2 O12",
"formula_reduced": "LaTiZnCrO6",
"formula_anonymous": "ABCDE6",
"energy": -165.55765196,
"energy_per_atom": -8.277882598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.31565196,
"band_gap": 2.3718999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0054375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.859000Z",
"spacegroup": 7
},
{
"id": "mp-1218252",
"created_at": "2022-09-04T14:39:47.133876Z",
"structure_string": "Sr2 La2 Mn2 Fe2 O12\n1.0\n-5.533511 0.000041 0.000006\n0.000006 -0.002016 -5.550309\n0.000059 -7.792601 -0.003421\nSr La Mn Fe O\n2 2 2 2 12\ndirect\n0.516360 0.498305 0.750237 Sr\n0.983624 0.998251 0.250236 Sr\n0.024397 0.005072 0.750203 La\n0.475583 0.505114 0.250213 La\n0.999200 0.499973 0.000114 Mn\n0.500759 0.999939 0.500034 Mn\n0.502692 0.000280 0.999892 Fe\n0.997268 0.500144 0.500020 Fe\n0.995107 0.565388 0.756225 O\n0.504919 0.065397 0.256237 O\n0.488482 0.950335 0.743662 O\n0.011555 0.450328 0.243648 O\n0.264988 0.273484 0.972094 O\n0.235054 0.773428 0.472148 O\n0.774320 0.216452 0.531772 O\n0.725674 0.716485 0.031717 O\n0.717241 0.726844 0.468303 O\n0.782786 0.226825 0.968247 O\n0.226924 0.763999 0.027465 O\n0.273066 0.263956 0.527529 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sr",
"density": 6.012739631876178,
"density_atomic": 0.08356601362092136,
"volume": 239.3317466443422,
"volume_molar": 7.206447333144432,
"formula_full": "Sr2 La2 Mn2 Fe2 O12",
"formula_reduced": "SrLaMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -161.71639463000002,
"energy_per_atom": -8.0858197315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.62439463,
"band_gap": 0.1239000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.965000Z",
"spacegroup": 7
},
{
"id": "mp-1225873",
"created_at": "2022-09-04T14:39:47.537532Z",
"structure_string": "Gd4 B8 H4 O20\n1.0\n0.000000 -6.513103 0.000000\n-5.912222 0.000000 0.325029\n-1.468371 0.000000 -11.114632\nGd B H O\n4 8 4 20\ndirect\n0.349925 0.762527 0.581478 Gd\n0.150075 0.262527 0.081478 Gd\n0.637800 0.298738 0.424483 Gd\n0.862200 0.798738 0.924483 Gd\n0.372175 0.810566 0.886685 B\n0.127825 0.310566 0.386685 B\n0.659910 0.174006 0.112105 B\n0.840090 0.674006 0.612105 B\n0.430597 0.994300 0.272429 B\n0.069403 0.494300 0.772429 B\n0.621047 0.099344 0.716746 B\n0.878953 0.599344 0.216746 B\n0.540874 0.441878 0.990504 H\n0.959126 0.941878 0.490504 H\n0.272783 0.863264 0.055476 H\n0.227217 0.363264 0.555476 H\n0.300554 0.939851 0.186061 O\n0.199446 0.439851 0.686061 O\n0.715398 0.108340 0.814555 O\n0.784602 0.608340 0.314555 O\n0.421010 0.965680 0.394624 O\n0.078990 0.465680 0.894624 O\n0.571680 0.092676 0.606221 O\n0.928320 0.592676 0.106221 O\n0.510661 0.304833 0.048986 O\n0.989339 0.804833 0.548986 O\n0.537363 0.695777 0.937600 O\n0.962637 0.195777 0.437600 O\n0.337632 0.859627 0.769288 O\n0.162368 0.359627 0.269288 O\n0.613928 0.128104 0.235025 O\n0.886072 0.628104 0.735025 O\n0.275344 0.397907 0.469068 O\n0.224656 0.897907 0.969068 O\n0.666527 0.592583 0.565667 O\n0.833473 0.092583 0.065667 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Gd",
"B",
"H",
"O"
],
"chemical_system": "B-Gd-H-O",
"density": 4.004056647538824,
"density_atomic": 0.08350757660815498,
"volume": 431.0986076020843,
"volume_molar": 7.2114902678326605,
"formula_full": "Gd4 B8 H4 O20",
"formula_reduced": "GdB2HO5",
"formula_anonymous": "ABC2D5",
"energy": -322.93460662,
"energy_per_atom": -8.970405739444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.19460661999994,
"band_gap": 2.8111,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0006319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.554000Z",
"spacegroup": 7
},
{
"id": "mp-758260",
"created_at": "2022-09-04T14:39:47.586020Z",
"structure_string": "Li2 V4 C8 O24\n1.0\n5.877729 0.000000 0.000000\n0.000000 8.208882 0.000000\n0.000000 8.137738 9.165452\nLi V C O\n2 4 8 24\ndirect\n0.567304 0.528080 0.326762 Li\n0.432696 0.528080 0.826762 Li\n0.001243 0.540363 0.000943 V\n0.957631 0.955568 0.001983 V\n0.042369 0.955568 0.501983 V\n0.998757 0.540363 0.500943 V\n0.567572 0.540819 0.005599 C\n0.472844 0.055835 0.993194 C\n0.001890 0.026519 0.220475 C\n0.004562 0.462051 0.281957 C\n0.527156 0.055835 0.493194 C\n0.432428 0.540819 0.505599 C\n0.998110 0.026519 0.720475 C\n0.995438 0.462051 0.781957 C\n0.354473 0.571609 0.997113 O\n0.508718 0.222268 0.972900 O\n0.631114 0.923752 0.013575 O\n0.264183 0.990499 0.997239 O\n0.689220 0.438880 0.122110 O\n0.019000 0.620270 0.137690 O\n0.068478 0.217071 0.148200 O\n0.922379 0.942587 0.169053 O\n0.090225 0.276991 0.338635 O\n0.901842 0.503941 0.351847 O\n0.014768 0.888843 0.366873 O\n0.313052 0.617337 0.388482 O\n0.368886 0.923752 0.513575 O\n0.735817 0.990499 0.497239 O\n0.491282 0.222268 0.472900 O\n0.645527 0.571609 0.497113 O\n0.310780 0.438880 0.622110 O\n0.981000 0.620270 0.637690 O\n0.931522 0.217071 0.648200 O\n0.077621 0.942587 0.669053 O\n0.909775 0.276991 0.838635 O\n0.098158 0.503941 0.851847 O\n0.985232 0.888843 0.866873 O\n0.686948 0.617337 0.888482 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.619885510090199,
"density_atomic": 0.08592828379201771,
"volume": 442.229244237856,
"volume_molar": 7.008333571023126,
"formula_full": "Li2 V4 C8 O24",
"formula_reduced": "LiV2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -307.99992828,
"energy_per_atom": -8.105261270526317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.71192828,
"band_gap": 0.2206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0234659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.400000Z",
"spacegroup": 7
},
{
"id": "mp-1049205",
"created_at": "2022-09-04T14:39:48.080056Z",
"structure_string": "La2 Mg2 Cr2 Mo2 O12\n1.0\n5.416797 0.008445 0.016193\n0.008731 5.555840 -0.002107\n0.019378 -0.003130 7.933090\nLa Mg Cr Mo O\n2 2 2 2 12\ndirect\n0.003921 0.959675 0.751254 La\n0.503439 0.540477 0.250080 La\n0.486846 0.451809 0.757898 Mg\n0.983195 0.050009 0.257742 Mg\n0.999666 0.501864 0.999697 Cr\n0.499714 0.999135 0.498864 Cr\n0.499439 0.005298 0.000567 Mo\n0.999497 0.494174 0.500193 Mo\n0.087388 0.437460 0.242588 O\n0.589200 0.070727 0.742102 O\n0.216183 0.222650 0.939230 O\n0.718684 0.273467 0.432533 O\n0.207247 0.202814 0.550802 O\n0.710862 0.294220 0.048877 O\n0.316550 0.692987 0.942562 O\n0.814516 0.804376 0.441089 O\n0.316172 0.687442 0.567050 O\n0.815957 0.811436 0.065745 O\n0.363977 0.963673 0.255852 O\n0.867542 0.536309 0.755280 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-La-Mg-Mo-O",
"density": 5.663640301511787,
"density_atomic": 0.08377214304228207,
"volume": 238.74284784508208,
"volume_molar": 7.188715175831735,
"formula_full": "La2 Mg2 Cr2 Mo2 O12",
"formula_reduced": "LaMgCrMoO6",
"formula_anonymous": "ABCDE6",
"energy": -168.03130255000002,
"energy_per_atom": -8.401565127500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.38530255,
"band_gap": 1.4102000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0146874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.710000Z",
"spacegroup": 7
}
]
}