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=formation_energy&page=11555",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11553",
"results": [
{
"id": "mp-31055",
"created_at": "2022-09-04T14:43:24.226133Z",
"structure_string": "Sc3 In1 N1\n1.0\n4.474605 0.000000 0.000000\n0.000000 4.474605 0.000000\n0.000000 0.000000 4.474605\nSc In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sc",
"In",
"N"
],
"chemical_system": "In-N-Sc",
"density": 4.88745373059805,
"density_atomic": 0.05580921239208389,
"volume": 89.59094360394901,
"volume_molar": 10.790585464084053,
"formula_full": "Sc3 In1 N1",
"formula_reduced": "Sc3InN",
"formula_anonymous": "ABC3",
"energy": -36.04497948,
"energy_per_atom": -7.208995896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.68397948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.827000Z",
"spacegroup": 221
},
{
"id": "mp-1220302",
"created_at": "2022-09-04T14:43:24.264634Z",
"structure_string": "Nd2 Ti1 Fe16\n1.0\n4.853515 -4.287769 0.000000\n4.853515 4.287769 0.000000\n1.065547 0.000000 6.387971\nNd Ti Fe\n2 1 16\ndirect\n0.341917 0.341917 0.341917 Nd\n0.653192 0.653192 0.653192 Nd\n0.906758 0.906758 0.906758 Ti\n0.157740 0.658609 0.658609 Fe\n0.658609 0.658609 0.157740 Fe\n0.658609 0.157740 0.658609 Fe\n0.844932 0.339783 0.339783 Fe\n0.339783 0.339783 0.844932 Fe\n0.339783 0.844932 0.339783 Fe\n0.707189 0.293424 0.000528 Fe\n0.293424 0.000528 0.707189 Fe\n0.000528 0.707189 0.293424 Fe\n0.707189 0.000528 0.293424 Fe\n0.000528 0.293424 0.707189 Fe\n0.293424 0.707189 0.000528 Fe\n0.000599 0.000599 0.497275 Fe\n0.000599 0.497275 0.000599 Fe\n0.497275 0.000599 0.000599 Fe\n0.097919 0.097919 0.097919 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"Fe"
],
"chemical_system": "Fe-Nd-Ti",
"density": 7.681180501482549,
"density_atomic": 0.07146162920978986,
"volume": 265.876949771488,
"volume_molar": 8.427096928228162,
"formula_full": "Nd2 Ti1 Fe16",
"formula_reduced": "Nd2TiFe16",
"formula_anonymous": "AB2C16",
"energy": -149.10881294,
"energy_per_atom": -7.847832260000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.10881294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3119795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.259000Z",
"spacegroup": 160
},
{
"id": "mp-1223772",
"created_at": "2022-09-04T14:43:24.269120Z",
"structure_string": "Na16 U12 Te20 O84\n1.0\n-8.555976 8.545866 -8.526835\n8.561601 -8.564860 -8.551478\n-8.535518 -8.544402 -8.545845\nNa U Te O\n16 12 20 84\ndirect\n0.750376 0.971680 0.778972 Na\n0.221965 0.250539 0.527693 Na\n0.472739 0.722126 0.249328 Na\n0.277742 0.750003 0.972061 Na\n0.026980 0.777108 0.750807 Na\n0.249721 0.527971 0.721921 Na\n0.750331 0.773474 0.976528 Na\n0.023864 0.250287 0.726045 Na\n0.273668 0.523577 0.249549 Na\n0.476530 0.750173 0.773865 Na\n0.226003 0.976822 0.749857 Na\n0.250005 0.726270 0.523575 Na\n0.843122 0.844095 0.420015 Na\n0.583427 0.344982 0.650804 Na\n0.350432 0.084074 0.154341 Na\n0.915197 0.268153 0.237046 Na\n0.747314 0.740502 0.730423 U\n0.270900 0.247059 0.758020 U\n0.242980 0.771523 0.252743 U\n0.753429 0.023645 0.004932 U\n0.228666 0.471844 0.023958 U\n0.256446 0.005369 0.469611 U\n0.530771 0.757017 0.494362 U\n0.993675 0.251994 0.475894 U\n0.974868 0.727936 0.027779 U\n0.971395 0.475393 0.772182 U\n0.505065 0.030464 0.743525 U\n0.523700 0.496148 0.247326 U\n0.789369 0.548059 0.959772 Te\n0.042899 0.290177 0.949136 Te\n0.049441 0.544214 0.211151 Te\n0.710052 0.750482 0.240419 Te\n0.457442 0.508225 0.752848 Te\n0.450322 0.238995 0.505108 Te\n0.495008 0.950753 0.261014 Te\n0.760088 0.209065 0.749366 Te\n0.246938 0.957336 0.992231 Te\n0.007792 0.746951 0.541987 Te\n0.738159 0.993214 0.551220 Te\n0.250348 0.259900 0.290111 Te\n0.500062 0.522234 0.000555 Te\n0.999376 0.999070 0.977792 Te\n0.021887 0.499303 0.500701 Te\n0.478013 0.977868 0.521765 Te\n0.000400 0.000327 0.524678 Te\n0.474874 0.500816 0.499963 Te\n0.501040 0.975182 0.999086 Te\n0.025490 0.526103 0.973157 Te\n0.868983 0.907038 0.531584 O\n0.468551 0.370183 0.593306 O\n0.407602 0.968971 0.129897 O\n0.635520 0.095928 0.957927 O\n0.032781 0.439901 0.097667 O\n0.095202 0.962560 0.441347 O\n0.557647 0.595710 0.538588 O\n0.038948 0.134049 0.404522 O\n0.904360 0.538349 0.054304 O\n0.944736 0.404330 0.961205 O\n0.462659 0.057725 0.904064 O\n0.595425 0.541423 0.365794 O\n0.725148 0.591424 0.868912 O\n0.132032 0.225051 0.909030 O\n0.091724 0.633418 0.275014 O\n0.776127 0.905180 0.135356 O\n0.368689 0.459194 0.906871 O\n0.406945 0.132634 0.458737 O\n0.542561 0.908561 0.366708 O\n0.865348 0.274041 0.593740 O\n0.093715 0.869430 0.040527 O\n0.959841 0.593924 0.629296 O\n0.633941 0.042533 0.590577 O\n0.404480 0.365365 0.224387 O\n0.795543 0.829907 0.787130 O\n0.213096 0.294921 0.669669 O\n0.330541 0.713399 0.204487 O\n0.703832 0.917258 0.965779 O\n0.287469 0.617901 0.917340 O\n0.169355 0.965242 0.615867 O\n0.384474 0.670239 0.534216 O\n0.034306 0.204975 0.581547 O\n0.082705 0.786545 0.882016 O\n0.117398 0.582673 0.713968 O\n0.465506 0.884448 0.829953 O\n0.416659 0.534536 0.296746 O\n0.712944 0.667200 0.656798 O\n0.343396 0.212608 0.832567 O\n0.168028 0.843219 0.288000 O\n0.794044 0.127563 0.046048 O\n0.156593 0.325338 0.131522 O\n0.335596 0.049600 0.320226 O\n0.680655 0.837069 0.449823 O\n0.948696 0.284915 0.370880 O\n0.870672 0.665202 0.172663 O\n0.826956 0.370638 0.834350 O\n0.549599 0.179797 0.664114 O\n0.628408 0.456483 0.206454 O\n0.565505 0.653173 0.862346 O\n0.137896 0.066149 0.846274 O\n0.154293 0.636570 0.433831 O\n0.935333 0.071001 0.910449 O\n0.362824 0.517082 0.070915 O\n0.346767 0.912643 0.515196 O\n0.485142 0.847195 0.586956 O\n0.086046 0.433675 0.427213 O\n0.929676 0.864261 0.979995 O\n0.019675 0.429120 0.635313 O\n0.413165 0.984729 0.652820 O\n0.570337 0.590250 0.064982 O\n0.850845 0.684164 0.955174 O\n0.046569 0.351562 0.813923 O\n0.182777 0.543514 0.149560 O\n0.648183 0.694184 0.166050 O\n0.456207 0.641075 0.693039 O\n0.317616 0.167687 0.639697 O\n0.360603 0.817701 0.332515 O\n0.834884 0.148269 0.805512 O\n0.307419 0.956511 0.858837 O\n0.141061 0.807668 0.542907 O\n0.666687 0.859907 0.684066 O\n0.191667 0.333494 0.351388 O\n0.923462 0.581038 0.842034 O\n0.158877 0.424336 0.918270 O\n0.081945 0.657779 0.075746 O\n0.575680 0.733744 0.343027 O\n0.342309 0.424442 0.733139 O\n0.417659 0.341969 0.424693 O\n0.575381 0.918128 0.157811 O\n0.657601 0.075151 0.765874 O\n0.267199 0.842647 0.075707 O\n0.924578 0.767215 0.656962 O\n0.842171 0.074928 0.582966 O\n0.232414 0.157330 0.424867 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Na",
"U",
"Te",
"O"
],
"chemical_system": "Na-O-Te-U",
"density": 4.738617112361847,
"density_atomic": 0.05290398134627306,
"volume": 2495.086317530978,
"volume_molar": 11.383152282213336,
"formula_full": "Na16 U12 Te20 O84",
"formula_reduced": "Na4U3Te5O21",
"formula_anonymous": "A3B4C5D21",
"energy": -952.24499365,
"energy_per_atom": -7.213977224621212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -894.53699365,
"band_gap": 1.9868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.325000Z",
"spacegroup": 1
},
{
"id": "mp-1203949",
"created_at": "2022-09-04T14:43:24.269578Z",
"structure_string": "U4 I16 O60\n1.0\n8.205270 0.000000 0.000000\n0.000000 7.876086 0.000000\n0.000000 0.000000 21.140433\nU I O\n4 16 60\ndirect\n0.500000 0.478256 0.250000 U\n0.000000 0.021744 0.750000 U\n0.500000 0.521744 0.750000 U\n0.000000 0.978256 0.250000 U\n0.169685 0.951856 0.442134 I\n0.330315 0.548144 0.942134 I\n0.669685 0.548144 0.557866 I\n0.830315 0.951856 0.057866 I\n0.830315 0.048144 0.557866 I\n0.669685 0.451856 0.057866 I\n0.330315 0.451856 0.442134 I\n0.169685 0.048144 0.942134 I\n0.811808 0.667874 0.377316 I\n0.688192 0.832126 0.877316 I\n0.311808 0.832126 0.622684 I\n0.188192 0.667874 0.122684 I\n0.188192 0.332126 0.622684 I\n0.311808 0.167874 0.122684 I\n0.688192 0.167874 0.377316 I\n0.811808 0.332126 0.877316 I\n0.500000 0.783999 0.250000 O\n0.000000 0.716001 0.750000 O\n0.500000 0.216001 0.750000 O\n0.000000 0.283999 0.250000 O\n0.898254 0.450014 0.373967 O\n0.601746 0.049986 0.873967 O\n0.398254 0.049986 0.626033 O\n0.101746 0.450014 0.126033 O\n0.101746 0.549986 0.626033 O\n0.398254 0.950014 0.126033 O\n0.601746 0.950014 0.373967 O\n0.898254 0.549986 0.873967 O\n0.146699 0.963134 0.529303 O\n0.353301 0.536866 0.029303 O\n0.646699 0.536866 0.470697 O\n0.853301 0.963134 0.970697 O\n0.853301 0.036866 0.470697 O\n0.646699 0.463134 0.970697 O\n0.353301 0.463134 0.529303 O\n0.146699 0.036866 0.029303 O\n0.892019 0.745146 0.301607 O\n0.607981 0.754854 0.801607 O\n0.392019 0.754854 0.698393 O\n0.107981 0.745146 0.198393 O\n0.107981 0.254854 0.698393 O\n0.392019 0.245146 0.198393 O\n0.607981 0.245146 0.301607 O\n0.892019 0.254854 0.801607 O\n0.318909 0.485558 0.300279 O\n0.181091 0.014442 0.800279 O\n0.818909 0.014442 0.699721 O\n0.681091 0.485558 0.199721 O\n0.681091 0.514442 0.699721 O\n0.818909 0.985558 0.199721 O\n0.181091 0.985558 0.300279 O\n0.318909 0.514442 0.800279 O\n0.615913 0.592295 0.340985 O\n0.884087 0.907705 0.840985 O\n0.115913 0.907705 0.659015 O\n0.384087 0.592295 0.159015 O\n0.384087 0.407705 0.659015 O\n0.115913 0.092295 0.159015 O\n0.884087 0.092295 0.340985 O\n0.615913 0.407705 0.840985 O\n0.073637 0.744654 0.425159 O\n0.426363 0.755346 0.925159 O\n0.573637 0.755346 0.574841 O\n0.926363 0.744654 0.074841 O\n0.926363 0.255346 0.574841 O\n0.573637 0.244654 0.074841 O\n0.426363 0.244654 0.425159 O\n0.073637 0.255346 0.925159 O\n0.377855 0.862264 0.443977 O\n0.122145 0.637736 0.943977 O\n0.877855 0.637736 0.556023 O\n0.622145 0.862264 0.056023 O\n0.622145 0.137736 0.556023 O\n0.877855 0.362264 0.056023 O\n0.122145 0.362264 0.443977 O\n0.377855 0.137736 0.943977 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"U",
"I",
"O"
],
"chemical_system": "I-O-U",
"density": 4.791916378341139,
"density_atomic": 0.058556186143171984,
"volume": 1366.2091961453418,
"volume_molar": 10.284380108492122,
"formula_full": "U4 I16 O60",
"formula_reduced": "UI4O15",
"formula_anonymous": "AB4C15",
"energy": -451.16026407,
"energy_per_atom": -5.639503300875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.94026407,
"band_gap": 0.0427999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.4635744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.683000Z",
"spacegroup": 60
},
{
"id": "mp-1235055",
"created_at": "2022-09-04T14:43:24.298747Z",
"structure_string": "Li1 Te4 H4 O6 F8\n1.0\n5.035532 0.013627 -0.055265\n2.532563 6.064984 0.165269\n2.414580 0.350790 11.292336\nLi Te H O F\n1 4 4 6 8\ndirect\n0.991427 0.407389 0.642594 Li\n0.746031 0.199221 0.923897 Te\n0.890985 0.734919 0.119814 Te\n0.398755 0.788648 0.586433 Te\n0.777970 0.294493 0.385756 Te\n0.227627 0.139596 0.803591 H\n0.160563 0.748593 0.272855 H\n0.651320 0.787410 0.750782 H\n0.204335 0.236160 0.217390 H\n0.838421 0.441395 0.497793 O\n0.003260 0.919868 0.981569 O\n0.638191 0.664564 0.713991 O\n0.037638 0.366988 0.249486 O\n0.031238 0.180768 0.780319 O\n0.978648 0.852655 0.243430 O\n0.494147 0.595584 0.321263 F\n0.278516 0.518995 0.641340 F\n0.526171 0.034886 0.133003 F\n0.582774 0.029738 0.832702 F\n0.147772 0.033906 0.412605 F\n0.565029 0.032074 0.567957 F\n0.312680 0.564658 0.075597 F\n0.962503 0.344158 0.988690 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Te",
"density": 3.703497535705378,
"density_atomic": 0.06667503246324936,
"volume": 344.956712434709,
"volume_molar": 9.032077732124609,
"formula_full": "Li1 Te4 H4 O6 F8",
"formula_reduced": "LiTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -116.3767485,
"energy_per_atom": -5.059858630434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.5587485,
"band_gap": 0.9102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9971106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.717000Z",
"spacegroup": 1
},
{
"id": "mp-30349",
"created_at": "2022-09-04T14:43:24.309807Z",
"structure_string": "Li2 Ag1 Pb1\n1.0\n0.000000 3.385165 3.385165\n3.385165 0.000000 3.385165\n3.385165 3.385165 0.000000\nLi Ag Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ag",
"Pb"
],
"chemical_system": "Ag-Li-Pb",
"density": 7.0406009632418,
"density_atomic": 0.051557336095598746,
"volume": 77.58352744569875,
"volume_molar": 11.680473073383027,
"formula_full": "Li2 Ag1 Pb1",
"formula_reduced": "Li2AgPb",
"formula_anonymous": "ABC2",
"energy": -11.46189247,
"energy_per_atom": -2.8654731175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.46189247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.266000Z",
"spacegroup": 216
},
{
"id": "mp-1076964",
"created_at": "2022-09-04T14:43:24.368911Z",
"structure_string": "Gd2 Te4\n1.0\n4.416079 0.000000 0.000000\n0.000000 4.416079 0.000000\n0.000000 0.000000 8.933464\nGd Te\n2 4\ndirect\n0.000000 0.500000 0.726118 Gd\n0.500000 0.000000 0.273882 Gd\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.368758 Te\n0.500000 0.000000 0.631242 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Gd",
"Te"
],
"chemical_system": "Gd-Te",
"density": 7.862430898249697,
"density_atomic": 0.034439567657700766,
"volume": 174.21821492170756,
"volume_molar": 17.48611022024092,
"formula_full": "Gd2 Te4",
"formula_reduced": "GdTe2",
"formula_anonymous": "AB2",
"energy": -49.72662910000001,
"energy_per_atom": -8.287771516666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.0386291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7440374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.988000Z",
"spacegroup": 129
},
{
"id": "mp-1186805",
"created_at": "2022-09-04T14:43:24.614059Z",
"structure_string": "Pu1 Zn1 Au2\n1.0\n0.000000 3.482784 3.482784\n3.482784 0.000000 3.482784\n3.482784 3.482784 0.000000\nPu Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pu",
"Zn",
"Au"
],
"chemical_system": "Au-Pu-Zn",
"density": 13.823121240155686,
"density_atomic": 0.04734241125733942,
"volume": 84.49083799845295,
"volume_molar": 12.720392983926008,
"formula_full": "Pu1 Zn1 Au2",
"formula_reduced": "PuZnAu2",
"formula_anonymous": "ABC2",
"energy": -23.43224694,
"energy_per_atom": -5.858061735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.43224694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4884751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.593000Z",
"spacegroup": 225
},
{
"id": "mp-849409",
"created_at": "2022-09-04T14:43:24.213147Z",
"structure_string": "V8 O6 F18\n1.0\n5.267277 0.000000 0.000000\n-2.597914 -4.701455 0.000000\n-2.625777 0.642797 -17.142785\nV O F\n8 6 18\ndirect\n0.251079 0.631179 0.874729 V\n0.249892 0.119764 0.375233 V\n0.501594 0.231622 0.753560 V\n0.502526 0.718860 0.252927 V\n0.732302 0.849765 0.630162 V\n0.733935 0.392194 0.127446 V\n0.997594 0.030858 0.996173 V\n0.998415 0.517383 0.496621 V\n0.040071 0.306204 0.939775 O\n0.037578 0.790785 0.439963 O\n0.458051 0.951198 0.809081 O\n0.553882 0.576093 0.687021 O\n0.463108 0.448542 0.310720 O\n0.591845 0.575357 0.164376 O\n0.068754 0.833582 0.914377 F\n0.079560 0.060946 0.709645 F\n0.068515 0.320827 0.414891 F\n0.080437 0.537793 0.209523 F\n0.580066 0.793366 0.965114 F\n0.432474 0.425353 0.835848 F\n0.428248 0.919076 0.334437 F\n0.426007 0.699633 0.537971 F\n0.571645 0.090087 0.660235 F\n0.571221 0.281549 0.463151 F\n0.422919 0.204597 0.038582 F\n0.936238 0.670878 0.588923 F\n0.920962 0.461032 0.785380 F\n0.927499 0.963939 0.287389 F\n0.535457 0.051330 0.187229 F\n0.967063 0.693203 0.059824 F\n0.953031 0.183363 0.562356 F\n0.918032 0.169644 0.087340 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.3072171664190773,
"density_atomic": 0.07537896297100714,
"volume": 424.52162697313963,
"volume_molar": 7.989153104051437,
"formula_full": "V8 O6 F18",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -231.17585013,
"energy_per_atom": -7.2242453165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.13785013,
"band_gap": 1.2401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.233000Z",
"spacegroup": 1
},
{
"id": "mp-1046085",
"created_at": "2022-09-04T14:43:24.311383Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n3.131496 0.000000 0.000000\n-0.277825 8.160450 0.000000\n-0.737940 -0.213088 8.484079\nMn Zn O\n4 4 8\ndirect\n0.482332 0.747310 0.927851 Mn\n0.215558 0.911553 0.284200 Mn\n0.784442 0.088447 0.715800 Mn\n0.517668 0.252690 0.072149 Mn\n0.853155 0.584711 0.247919 Zn\n0.146845 0.415289 0.752081 Zn\n0.259386 0.247198 0.385114 Zn\n0.740614 0.752802 0.614886 Zn\n0.977672 0.247448 0.914708 O\n0.287148 0.890814 0.729959 O\n0.712852 0.109186 0.270041 O\n0.022328 0.752552 0.085292 O\n0.664672 0.568304 0.756172 O\n0.735659 0.772134 0.392584 O\n0.335328 0.431696 0.243828 O\n0.264341 0.227866 0.607416 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.6673356001417465,
"density_atomic": 0.07379880158313729,
"volume": 216.80568866657492,
"volume_molar": 8.160214841992818,
"formula_full": "Mn4 Zn4 O8",
"formula_reduced": "MnZnO2",
"formula_anonymous": "ABC2",
"energy": -109.20782126,
"energy_per_atom": -6.82548882875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.03982126,
"band_gap": 0.0389999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9995748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.801000Z",
"spacegroup": 2
},
{
"id": "mp-1019724",
"created_at": "2022-09-04T14:43:24.320011Z",
"structure_string": "Li4 Eu4 O8\n1.0\n3.483497 0.000000 0.000000\n0.000000 5.412519 0.000000\n0.000000 0.000000 11.479686\nLi Eu O\n4 4 8\ndirect\n0.250000 0.403772 0.565578 Li\n0.250000 0.096228 0.065578 Li\n0.750000 0.596228 0.434422 Li\n0.750000 0.903772 0.934422 Li\n0.250000 0.457630 0.860501 Eu\n0.250000 0.042370 0.360501 Eu\n0.750000 0.542370 0.139499 Eu\n0.750000 0.957630 0.639499 Eu\n0.250000 0.753767 0.525199 O\n0.250000 0.746233 0.025199 O\n0.750000 0.246233 0.474801 O\n0.750000 0.253767 0.974801 O\n0.250000 0.199776 0.702342 O\n0.250000 0.300224 0.202342 O\n0.750000 0.800224 0.297658 O\n0.750000 0.699776 0.797658 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Eu",
"O"
],
"chemical_system": "Eu-Li-O",
"density": 5.8583967226099105,
"density_atomic": 0.07392223665253726,
"volume": 216.44366735284416,
"volume_molar": 8.146588946309025,
"formula_full": "Li4 Eu4 O8",
"formula_reduced": "LiEuO2",
"formula_anonymous": "ABC2",
"energy": -132.2784464,
"energy_per_atom": -8.2674029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.7824464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9997689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.851000Z",
"spacegroup": 62
},
{
"id": "mp-693503",
"created_at": "2022-09-04T14:43:24.501326Z",
"structure_string": "Zn8 Ga4 P12 H32 N8 O48\n1.0\n11.725953 0.000000 0.000000\n-3.675941 11.376458 0.000000\n-3.694746 -5.439127 10.165791\nZn Ga P H N O\n8 4 12 32 8 48\ndirect\n0.298988 0.023134 0.419439 Zn\n0.632376 0.724396 0.182415 Zn\n0.742914 0.431662 0.481345 Zn\n0.032392 0.447406 0.257244 Zn\n0.787558 0.044101 0.085004 Zn\n0.792640 0.252532 0.721097 Zn\n0.406954 0.499683 0.713740 Zn\n0.235074 0.683402 0.772704 Zn\n0.023538 0.051347 0.818715 Ga\n0.545197 0.759520 0.345437 Ga\n0.147881 0.906530 0.184217 Ga\n0.326455 0.215234 0.934339 Ga\n0.924320 0.230016 0.970534 P\n0.377326 0.259148 0.701003 P\n0.548981 0.302474 0.570830 P\n0.974289 0.537674 0.769498 P\n0.732083 0.275305 0.222746 P\n0.634499 0.475656 0.249208 P\n0.534924 0.783355 0.948963 P\n0.290680 0.559982 0.519461 P\n0.904230 0.894537 0.185903 P\n0.772414 0.982296 0.582663 P\n0.280088 0.730769 0.398259 P\n0.085672 0.823911 0.879017 P\n0.598780 0.073937 0.797787 H\n0.433315 0.043836 0.739166 H\n0.967778 0.163430 0.401562 H\n0.944164 0.199507 0.537660 H\n0.563644 0.102625 0.264120 H\n0.689083 0.464574 0.910234 H\n0.162367 0.397417 0.985052 H\n0.322867 0.242248 0.322449 H\n0.103235 0.264531 0.554748 H\n0.197983 0.191618 0.171769 H\n0.356157 0.319880 0.233679 H\n0.188747 0.527811 0.949331 H\n0.248922 0.339891 0.299539 H\n0.994762 0.320466 0.494783 H\n0.794543 0.712386 0.772659 H\n0.722542 0.469673 0.056423 H\n0.842780 0.487706 0.002517 H\n0.635518 0.657818 0.662308 H\n0.903301 0.684262 0.459720 H\n0.699992 0.783960 0.818113 H\n0.793866 0.610166 0.052498 H\n0.757058 0.810972 0.711313 H\n0.317261 0.494784 0.013994 H\n0.252304 0.556816 0.110629 H\n0.472622 0.924246 0.674879 H\n0.489547 0.971164 0.828308 H\n0.047910 0.729399 0.443791 H\n0.057132 0.779857 0.597142 H\n0.525494 0.935545 0.177101 H\n0.000468 0.846030 0.504582 H\n0.494469 0.991873 0.310308 H\n0.399652 0.979727 0.167763 H\n0.230081 0.494859 0.015196 N\n0.279727 0.271530 0.254723 N\n0.003088 0.237907 0.497191 N\n0.721184 0.739984 0.740103 N\n0.763759 0.507419 0.004527 N\n0.499546 0.004595 0.761475 N\n0.002507 0.759780 0.501533 N\n0.495462 0.002886 0.230094 N\n0.790717 0.193487 0.855210 O\n0.884543 0.020228 0.239923 O\n0.844372 0.127361 0.609709 O\n0.019799 0.916397 0.870813 O\n0.422246 0.810905 0.873949 O\n0.014694 0.900273 0.312583 O\n0.327981 0.115313 0.604572 O\n0.239791 0.032891 0.785087 O\n0.034031 0.783899 0.236224 O\n0.908041 0.136038 0.030915 O\n0.619222 0.219322 0.598230 O\n0.435961 0.294692 0.845661 O\n0.416202 0.212695 0.444006 O\n0.033331 0.218722 0.919358 O\n0.688072 0.258954 0.327357 O\n0.511923 0.357152 0.694085 O\n0.280319 0.318998 0.662538 O\n0.885164 0.361484 0.289183 O\n0.919291 0.483627 0.621026 O\n0.655861 0.348180 0.160573 O\n0.961256 0.677770 0.830457 O\n0.897571 0.449518 0.815129 O\n0.420035 0.548140 0.579366 O\n0.720343 0.758906 0.458640 O\n0.494309 0.631093 0.890046 O\n0.498192 0.422096 0.244492 O\n0.753265 0.538489 0.388622 O\n0.125611 0.573086 0.832203 O\n0.198010 0.449199 0.377077 O\n0.662432 0.860129 0.939343 O\n0.215986 0.559805 0.604185 O\n0.654104 0.559449 0.178347 O\n0.635521 0.432214 0.577769 O\n0.344197 0.704450 0.524210 O\n0.679292 0.138924 0.106655 O\n0.126338 0.062326 0.728398 O\n0.777505 0.763053 0.123682 O\n0.833962 0.966584 0.706947 O\n0.343752 0.684660 0.307589 O\n0.127859 0.644719 0.337119 O\n0.140717 0.794481 0.779567 O\n0.618240 0.925175 0.522864 O\n0.560582 0.829089 0.093757 O\n0.326903 0.879638 0.463937 O\n0.986903 0.378876 0.071942 O\n0.804673 0.893194 0.473396 O\n0.182125 0.869016 0.022271 O\n0.973667 0.904114 0.096435 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.5544279705951976,
"density_atomic": 0.08258888996250827,
"volume": 1356.1146063452734,
"volume_molar": 7.291708076877881,
"formula_full": "Zn8 Ga4 P12 H32 N8 O48",
"formula_reduced": "Zn2GaP3H8(NO6)2",
"formula_anonymous": "AB2C2D3E8F12",
"energy": -673.4728229899999,
"energy_per_atom": -6.0131502052678565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -648.26482299,
"band_gap": 2.3536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.320000Z",
"spacegroup": 1
}
]
}