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=volume&page=10248",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10246",
"results": [
{
"id": "mp-559637",
"created_at": "2022-09-04T14:43:57.474730Z",
"structure_string": "Dy4 I12 O36\n1.0\n6.130142 0.000000 0.000000\n0.000000 8.807725 0.000000\n0.000000 7.011212 15.201856\nDy I O\n4 12 36\ndirect\n0.286624 0.147318 0.395373 Dy\n0.213376 0.147318 0.895373 Dy\n0.786624 0.852682 0.104627 Dy\n0.713376 0.852682 0.604627 Dy\n0.311961 0.072838 0.141864 I\n0.594274 0.418259 0.197867 I\n0.094274 0.581741 0.302133 I\n0.188039 0.072838 0.641864 I\n0.644420 0.354593 0.480109 I\n0.811961 0.927162 0.358136 I\n0.855580 0.354593 0.980109 I\n0.405726 0.581741 0.802133 I\n0.355580 0.645407 0.519891 I\n0.144420 0.645407 0.019891 I\n0.905726 0.418259 0.697867 I\n0.688039 0.927162 0.858136 I\n0.027689 0.390566 0.883363 O\n0.875779 0.125606 0.014732 O\n0.553972 0.940327 0.186873 O\n0.177189 0.344361 0.744491 O\n0.928532 0.646238 0.941138 O\n0.488867 0.362504 0.865701 O\n0.571468 0.646238 0.441138 O\n0.394590 0.904321 0.670034 O\n0.677189 0.655639 0.755509 O\n0.322811 0.344361 0.244491 O\n0.071468 0.353762 0.058862 O\n0.583109 0.340144 0.111886 O\n0.871716 0.884796 0.472106 O\n0.011133 0.362504 0.365701 O\n0.624221 0.125606 0.514732 O\n0.628284 0.884796 0.972106 O\n0.511133 0.637496 0.134299 O\n0.128284 0.115204 0.527894 O\n0.053972 0.059673 0.313127 O\n0.105410 0.904321 0.170034 O\n0.124221 0.874394 0.985268 O\n0.083109 0.659856 0.388114 O\n0.375779 0.874394 0.485268 O\n0.416891 0.659856 0.888114 O\n0.428532 0.353762 0.558862 O\n0.527689 0.609434 0.616637 O\n0.894590 0.095679 0.829966 O\n0.916891 0.340144 0.611886 O\n0.605410 0.095679 0.329966 O\n0.822811 0.655639 0.255509 O\n0.446028 0.059673 0.813127 O\n0.972311 0.609434 0.116637 O\n0.371716 0.115204 0.027894 O\n0.946028 0.940327 0.686873 O\n0.988867 0.637496 0.634299 O\n0.472311 0.390566 0.383363 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Dy",
"I",
"O"
],
"chemical_system": "Dy-I-O",
"density": 5.561173009066334,
"density_atomic": 0.06335376775039163,
"volume": 820.7878054684214,
"volume_molar": 9.505576343504483,
"formula_full": "Dy4 I12 O36",
"formula_reduced": "Dy(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -292.31797073,
"energy_per_atom": -5.621499437115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.58597073,
"band_gap": 3.2820000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.342000Z",
"spacegroup": 14
},
{
"id": "mp-1204648",
"created_at": "2022-09-04T14:44:59.460175Z",
"structure_string": "Na6 Ge2 Mo6 O38\n1.0\n8.733857 0.000000 0.000000\n1.311067 9.373011 0.000000\n2.484532 2.881910 10.026558\nNa Ge Mo O\n6 2 6 38\ndirect\n0.325363 0.844816 0.965584 Na\n0.674637 0.155184 0.034416 Na\n0.400630 0.319391 0.180444 Na\n0.599370 0.680609 0.819556 Na\n0.016362 0.130612 0.580295 Na\n0.983638 0.869388 0.419705 Na\n0.316590 0.442684 0.501587 Ge\n0.683410 0.557316 0.498413 Ge\n0.713700 0.233873 0.383031 Mo\n0.286300 0.766127 0.616969 Mo\n0.572534 0.178238 0.706438 Mo\n0.427466 0.821762 0.293562 Mo\n0.339935 0.426100 0.834573 Mo\n0.660065 0.573900 0.165427 Mo\n0.891469 0.126463 0.408103 O\n0.108531 0.873537 0.591897 O\n0.788949 0.420855 0.266644 O\n0.211051 0.579145 0.733356 O\n0.657648 0.176918 0.259950 O\n0.342352 0.823082 0.740050 O\n0.573209 0.132773 0.541980 O\n0.426791 0.867227 0.458020 O\n0.453066 0.392237 0.365209 O\n0.546934 0.607763 0.634791 O\n0.761261 0.098562 0.734042 O\n0.238739 0.901438 0.265958 O\n0.441098 0.047323 0.811562 O\n0.558902 0.952677 0.188438 O\n0.542300 0.303893 0.830091 O\n0.457700 0.696107 0.169909 O\n0.380890 0.352058 0.655414 O\n0.619110 0.647942 0.344586 O\n0.204016 0.307060 0.944064 O\n0.795984 0.692940 0.055936 O\n0.382277 0.533070 0.930181 O\n0.617723 0.466930 0.069819 O\n0.298226 0.638879 0.468657 O\n0.701774 0.361121 0.531343 O\n0.133059 0.363300 0.520191 O\n0.866941 0.636700 0.479809 O\n0.973638 0.292647 0.784642 O\n0.026362 0.707353 0.215358 O\n0.285603 0.210031 0.421996 O\n0.714397 0.789969 0.578004 O\n0.937050 0.988993 0.988869 O\n0.062950 0.011007 0.011131 O\n0.126070 0.679038 0.122880 O\n0.873930 0.320962 0.877120 O\n0.376727 0.122637 0.084710 O\n0.623273 0.877363 0.915290 O\n0.172962 0.398281 0.315470 O\n0.827038 0.601719 0.684530 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Ge",
"Mo",
"O"
],
"chemical_system": "Ge-Mo-Na-O",
"density": 2.967519141794965,
"density_atomic": 0.06335286644499419,
"volume": 820.7994826113944,
"volume_molar": 9.50571157696344,
"formula_full": "Na6 Ge2 Mo6 O38",
"formula_reduced": "Na3GeMo3O19",
"formula_anonymous": "AB3C3D19",
"energy": -321.76334397,
"energy_per_atom": -6.187756614807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.43334397,
"band_gap": 0.8150999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.268000Z",
"spacegroup": 2
},
{
"id": "mp-28088",
"created_at": "2022-09-04T14:45:56.152145Z",
"structure_string": "Ca10 Al4 Bi12\n1.0\n4.587922 0.000000 0.000000\n0.000000 7.587673 0.000000\n0.000000 0.000000 23.580293\nCa Al Bi\n10 4 12\ndirect\n0.000000 0.534730 0.411371 Ca\n0.000000 0.465270 0.588629 Ca\n0.000000 0.034730 0.088629 Ca\n0.000000 0.965270 0.911371 Ca\n0.000000 0.270801 0.755167 Ca\n0.000000 0.729199 0.244833 Ca\n0.000000 0.770801 0.744833 Ca\n0.000000 0.229199 0.255167 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.817656 0.620819 Al\n0.500000 0.182344 0.379181 Al\n0.500000 0.317656 0.879181 Al\n0.500000 0.682344 0.120819 Al\n0.000000 0.036668 0.636215 Bi\n0.000000 0.963332 0.363785 Bi\n0.000000 0.536668 0.863785 Bi\n0.000000 0.463332 0.136215 Bi\n0.500000 0.989339 0.188335 Bi\n0.500000 0.010661 0.811665 Bi\n0.500000 0.489339 0.311665 Bi\n0.500000 0.510661 0.688335 Bi\n0.500000 0.793289 0.002526 Bi\n0.500000 0.206711 0.997474 Bi\n0.500000 0.293289 0.497474 Bi\n0.500000 0.706711 0.502526 Bi\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Bi"
],
"chemical_system": "Al-Bi-Ca",
"density": 6.1020310918935,
"density_atomic": 0.03167375250293026,
"volume": 820.8689512742338,
"volume_molar": 19.013032192642374,
"formula_full": "Ca10 Al4 Bi12",
"formula_reduced": "Ca5(AlBi3)2",
"formula_anonymous": "A2B5C6",
"energy": -97.0543674,
"energy_per_atom": -3.7328602846153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.0543674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.377000Z",
"spacegroup": 55
},
{
"id": "mp-1200418",
"created_at": "2022-09-04T14:39:26.565331Z",
"structure_string": "Na8 Th2 W8 O32\n1.0\n-5.838358 5.838358 6.020655\n5.838358 -5.838358 6.020655\n5.838358 5.838358 -6.020655\nNa Th W O\n8 2 8 32\ndirect\n0.148609 0.750770 0.839103 Na\n0.911667 0.309506 0.160897 Na\n0.500770 0.161667 0.102161 Na\n0.059506 0.398609 0.897839 Na\n0.601391 0.499230 0.660897 Na\n0.838333 0.940494 0.339103 Na\n0.249230 0.088333 0.397839 Na\n0.690494 0.851391 0.602161 Na\n0.500000 0.500000 0.000000 Th\n0.250000 0.750000 0.500000 Th\n0.573888 0.846496 0.909783 W\n0.936714 0.664105 0.090217 W\n0.596496 0.186714 0.772609 W\n0.414105 0.823888 0.227391 W\n0.176112 0.403504 0.590217 W\n0.813286 0.585895 0.409783 W\n0.153504 0.063286 0.727391 W\n0.335895 0.426112 0.272609 W\n0.599159 0.771835 0.052919 O\n0.718915 0.546239 0.947081 O\n0.521835 0.968915 0.672676 O\n0.296239 0.849159 0.327324 O\n0.150841 0.478165 0.447081 O\n0.031085 0.703761 0.552919 O\n0.228165 0.281085 0.827324 O\n0.453761 0.400841 0.172676 O\n0.348560 0.611217 0.090175 O\n0.521042 0.258385 0.909825 O\n0.361217 0.771042 0.762657 O\n0.008385 0.598560 0.237343 O\n0.401440 0.638783 0.409825 O\n0.228958 0.991615 0.590175 O\n0.388783 0.478958 0.737343 O\n0.741615 0.651440 0.262657 O\n0.674823 0.060191 0.028228 O\n0.031964 0.646596 0.971772 O\n0.810191 0.281964 0.885368 O\n0.396596 0.924823 0.114632 O\n0.075177 0.189809 0.471772 O\n0.718036 0.603404 0.528228 O\n0.939809 0.968036 0.614632 O\n0.353404 0.325177 0.385368 O\n0.081368 0.464013 0.698667 O\n0.765346 0.382701 0.301333 O\n0.214013 0.015346 0.882645 O\n0.132701 0.331368 0.117355 O\n0.668632 0.785987 0.801333 O\n0.984654 0.867299 0.198667 O\n0.535987 0.234654 0.617355 O\n0.617299 0.918632 0.382645 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Th",
"W",
"O"
],
"chemical_system": "Na-O-Th-W",
"density": 5.321504484711129,
"density_atomic": 0.06090947101163868,
"volume": 820.890399630066,
"volume_molar": 9.887035070209818,
"formula_full": "Na8 Th2 W8 O32",
"formula_reduced": "Na4Th(WO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -410.65781607,
"energy_per_atom": -8.2131563214,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.16981607,
"band_gap": 4.685300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0350039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.051000Z",
"spacegroup": 88
},
{
"id": "mp-1195485",
"created_at": "2022-09-04T14:39:49.552354Z",
"structure_string": "Ag4 I12 O32\n1.0\n0.000000 -8.242784 0.000000\n-8.266580 0.000000 0.000000\n0.000000 0.000000 -12.047963\nAg I O\n4 12 32\ndirect\n0.500000 0.000000 0.032752 Ag\n0.000000 0.000000 0.532752 Ag\n0.500000 0.500000 0.002751 Ag\n0.000000 0.500000 0.502751 Ag\n0.720851 0.247993 0.826641 I\n0.279149 0.752007 0.826641 I\n0.220852 0.752007 0.326641 I\n0.779149 0.247993 0.326641 I\n0.000000 0.000000 0.952094 I\n0.500000 0.000000 0.452094 I\n0.745415 0.771385 0.207979 I\n0.254585 0.228615 0.207979 I\n0.245415 0.228615 0.707979 I\n0.754585 0.771385 0.707979 I\n0.000000 0.500000 0.078987 I\n0.500000 0.500000 0.578987 I\n0.759955 0.425715 0.912293 O\n0.240045 0.574285 0.912293 O\n0.259955 0.574285 0.412293 O\n0.740045 0.425715 0.412293 O\n0.504508 0.230090 0.851224 O\n0.495492 0.769910 0.851224 O\n0.004508 0.769910 0.351224 O\n0.995492 0.230090 0.351224 O\n0.762113 0.085364 0.942989 O\n0.237887 0.914636 0.942989 O\n0.262113 0.914636 0.442989 O\n0.737887 0.085364 0.442989 O\n0.048051 0.167281 0.856796 O\n0.951949 0.832719 0.856796 O\n0.548051 0.832719 0.356796 O\n0.451949 0.167281 0.356796 O\n0.567770 0.732461 0.121496 O\n0.432230 0.267539 0.121496 O\n0.067770 0.267539 0.621496 O\n0.932230 0.732461 0.621496 O\n0.761720 0.987340 0.185563 O\n0.238280 0.012660 0.185563 O\n0.261720 0.012660 0.685563 O\n0.738280 0.987340 0.685563 O\n0.908453 0.733105 0.090582 O\n0.091547 0.266895 0.090582 O\n0.408453 0.266895 0.590582 O\n0.591547 0.733105 0.590582 O\n0.833172 0.444975 0.173200 O\n0.166828 0.555025 0.173200 O\n0.333172 0.555025 0.673200 O\n0.666828 0.444975 0.673200 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 4.988647961470367,
"density_atomic": 0.05846928995550824,
"volume": 820.9437815394241,
"volume_molar": 10.299664600993964,
"formula_full": "Ag4 I12 O32",
"formula_reduced": "AgI3O8",
"formula_anonymous": "AB3C8",
"energy": -224.12166839,
"energy_per_atom": -4.669201424791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.13766839,
"band_gap": 2.279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.154000Z",
"spacegroup": 30
},
{
"id": "mp-1357819",
"created_at": "2022-09-04T14:41:02.579810Z",
"structure_string": "Ba4 Ca4 Co8 N16\n1.0\n8.026075 0.000000 0.000000\n0.000000 8.102505 0.000000\n0.000000 0.000000 12.624531\nBa Ca Co N\n4 4 8 16\ndirect\n0.732119 0.285189 0.413677 Ba\n0.232119 0.785189 0.086323 Ba\n0.732119 0.214811 0.913677 Ba\n0.232119 0.714811 0.586323 Ba\n0.119347 0.351137 0.196155 Ca\n0.619347 0.648863 0.803845 Ca\n0.619347 0.851137 0.303845 Ca\n0.119347 0.148863 0.696155 Ca\n0.356692 0.126940 0.486047 Co\n0.856692 0.626940 0.013953 Co\n0.153966 0.160216 0.983550 Co\n0.653966 0.839784 0.016450 Co\n0.856692 0.873060 0.513953 Co\n0.653966 0.660216 0.516450 Co\n0.153966 0.339784 0.483550 Co\n0.356692 0.373060 0.986047 Co\n0.847254 0.958589 0.396822 N\n0.611413 0.901567 0.896357 N\n0.954407 0.919615 0.621108 N\n0.611413 0.598433 0.396357 N\n0.557676 0.873690 0.125904 N\n0.057676 0.126310 0.874096 N\n0.347254 0.458589 0.103178 N\n0.111413 0.401567 0.603643 N\n0.347254 0.041411 0.603178 N\n0.111413 0.098433 0.103643 N\n0.847254 0.541411 0.896822 N\n0.057676 0.373690 0.374096 N\n0.454407 0.419615 0.878892 N\n0.454407 0.080385 0.378892 N\n0.557676 0.626310 0.625904 N\n0.954407 0.580385 0.121108 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Co",
"N"
],
"chemical_system": "Ba-Ca-Co-N",
"density": 2.8421515152234256,
"density_atomic": 0.038977340570613514,
"volume": 820.9898246399603,
"volume_molar": 15.450363395342366,
"formula_full": "Ba4 Ca4 Co8 N16",
"formula_reduced": "BaCa(CoN2)2",
"formula_anonymous": "ABC2D4",
"energy": -203.24373679,
"energy_per_atom": -6.3513667746875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.46773679,
"band_gap": 0.3827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.274000Z",
"spacegroup": 33
},
{
"id": "mp-1213409",
"created_at": "2022-09-04T14:44:00.218822Z",
"structure_string": "Fe8 Ag2 P2 Xe4 F12\n1.0\n-5.095621 5.095621 7.905509\n5.095621 -5.095621 7.905509\n5.095621 5.095621 -7.905509\nFe Ag P Xe F\n8 2 2 4 12\ndirect\n0.262293 0.997617 0.188845 Fe\n0.808772 0.073448 0.811155 Fe\n0.002383 0.191228 0.264677 Fe\n0.762293 0.573448 0.264677 Fe\n0.926552 0.737707 0.735323 Fe\n0.308772 0.497617 0.735323 Fe\n0.502383 0.237707 0.811155 Fe\n0.426552 0.691228 0.188845 Fe\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.482005 0.017995 0.000000 Xe\n0.017995 0.482005 0.000000 Xe\n0.982005 0.982005 0.464009 Xe\n0.517995 0.517995 0.535991 Xe\n0.117025 0.117025 0.000000 F\n0.882975 0.882975 0.000000 F\n0.617025 0.617025 0.000000 F\n0.382975 0.382975 0.000000 F\n0.261671 0.672895 0.747228 F\n0.925667 0.514443 0.252772 F\n0.327105 0.074333 0.588776 F\n0.761671 0.014443 0.588776 F\n0.485557 0.738329 0.411224 F\n0.425667 0.172895 0.411224 F\n0.827105 0.238329 0.252772 F\n0.985557 0.574333 0.747228 F\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Fe",
"Ag",
"P",
"Xe",
"F"
],
"chemical_system": "Ag-F-Fe-P-Xe",
"density": 2.9882777559611426,
"density_atomic": 0.034101537898214684,
"volume": 821.0773391972414,
"volume_molar": 17.659440398185907,
"formula_full": "Fe8 Ag2 P2 Xe4 F12",
"formula_reduced": "Fe4AgP(XeF3)2",
"formula_anonymous": "ABC2D4E6",
"energy": -130.52374928,
"energy_per_atom": -4.661562474285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.93174928,
"band_gap": 0.0644,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.432000Z",
"spacegroup": 120
},
{
"id": "mp-542829",
"created_at": "2022-09-04T14:41:05.269896Z",
"structure_string": "Ho20 Si16\n1.0\n7.385687 0.000000 0.000000\n0.000000 7.666874 0.000000\n0.000000 0.000000 14.500257\nHo Si\n20 16\ndirect\n0.650616 0.987520 0.250000 Ho\n0.150616 0.512480 0.250000 Ho\n0.849384 0.487520 0.750000 Ho\n0.349384 0.012480 0.750000 Ho\n0.974182 0.817735 0.097755 Ho\n0.474182 0.682265 0.402245 Ho\n0.525818 0.317735 0.902245 Ho\n0.025818 0.182265 0.597755 Ho\n0.025818 0.182265 0.902245 Ho\n0.525818 0.317735 0.597755 Ho\n0.474182 0.682265 0.097755 Ho\n0.974182 0.817735 0.402245 Ho\n0.680744 0.820472 0.876813 Ho\n0.180744 0.679528 0.623187 Ho\n0.819256 0.320472 0.123187 Ho\n0.319256 0.179528 0.376813 Ho\n0.319256 0.179528 0.123187 Ho\n0.819256 0.320472 0.376813 Ho\n0.180744 0.679528 0.876813 Ho\n0.680744 0.820472 0.623187 Ho\n0.768952 0.628228 0.250000 Si\n0.268952 0.871772 0.250000 Si\n0.731048 0.128228 0.750000 Si\n0.231048 0.371772 0.750000 Si\n0.022851 0.103236 0.250000 Si\n0.522851 0.396764 0.250000 Si\n0.477149 0.603236 0.750000 Si\n0.977149 0.896764 0.750000 Si\n0.851825 0.528704 0.960213 Si\n0.351825 0.971296 0.539787 Si\n0.648175 0.028704 0.039787 Si\n0.148175 0.471296 0.460213 Si\n0.148175 0.471296 0.039787 Si\n0.648175 0.028704 0.460213 Si\n0.351825 0.971296 0.960213 Si\n0.851825 0.528704 0.539787 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ho",
"Si"
],
"chemical_system": "Ho-Si",
"density": 7.5798531017549164,
"density_atomic": 0.0438447478202613,
"volume": 821.0789613291805,
"volume_molar": 13.735147444997006,
"formula_full": "Ho20 Si16",
"formula_reduced": "Ho5Si4",
"formula_anonymous": "A4B5",
"energy": -204.17314341,
"energy_per_atom": -5.671476205833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.30914341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1361124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.535000Z",
"spacegroup": 62
},
{
"id": "mp-1096039",
"created_at": "2022-09-04T14:43:18.975508Z",
"structure_string": "Mn1 Ag1 Pd2\n1.0\n-5.026231 5.374808 7.598488\n5.026231 -5.374808 7.598488\n5.026231 5.374808 -7.598488\nMn Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Ag\n0.000000 0.234917 0.234917 Pd\n0.000000 0.765083 0.765083 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"Pd"
],
"chemical_system": "Ag-Mn-Pd",
"density": 0.7596885430768964,
"density_atomic": 0.0048715528534026995,
"volume": 821.0934214140909,
"volume_molar": 123.61850402164134,
"formula_full": "Mn1 Ag1 Pd2",
"formula_reduced": "MnAgPd2",
"formula_anonymous": "ABC2",
"energy": -14.37669631,
"energy_per_atom": -3.5941740775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.37669631,
"band_gap": 0.4049000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2574551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.012000Z",
"spacegroup": 71
},
{
"id": "mp-1201088",
"created_at": "2022-09-04T14:43:13.600792Z",
"structure_string": "K4 Cd4 N36 O4\n1.0\n12.042772 0.000000 0.000000\n0.000000 3.821635 0.000000\n0.000000 0.000000 17.841124\nK Cd N O\n4 4 36 4\ndirect\n0.455536 0.250000 0.803895 K\n0.955536 0.250000 0.696105 K\n0.544464 0.750000 0.196105 K\n0.044464 0.750000 0.303895 K\n0.514787 0.250000 0.408675 Cd\n0.014787 0.250000 0.091325 Cd\n0.485213 0.750000 0.591325 Cd\n0.985213 0.750000 0.908675 Cd\n0.622515 0.750000 0.375870 N\n0.122515 0.750000 0.124130 N\n0.377485 0.250000 0.624130 N\n0.877485 0.250000 0.875870 N\n0.722965 0.750000 0.369087 N\n0.222965 0.750000 0.130913 N\n0.277035 0.250000 0.630913 N\n0.777035 0.250000 0.869087 N\n0.818515 0.750000 0.361017 N\n0.318515 0.750000 0.138983 N\n0.181485 0.250000 0.638983 N\n0.681485 0.250000 0.861017 N\n0.587740 0.250000 0.536019 N\n0.087740 0.250000 0.963981 N\n0.412260 0.750000 0.463981 N\n0.912260 0.750000 0.036019 N\n0.689714 0.250000 0.537856 N\n0.189714 0.250000 0.962144 N\n0.310286 0.750000 0.462144 N\n0.810286 0.750000 0.037856 N\n0.785760 0.250000 0.539156 N\n0.285760 0.250000 0.960844 N\n0.214240 0.750000 0.460844 N\n0.714240 0.750000 0.039156 N\n0.421508 0.250000 0.295854 N\n0.921508 0.250000 0.204146 N\n0.578492 0.750000 0.704146 N\n0.078492 0.750000 0.795854 N\n0.321853 0.250000 0.291893 N\n0.821853 0.250000 0.208107 N\n0.678147 0.750000 0.708107 N\n0.178147 0.750000 0.791893 N\n0.225138 0.250000 0.285099 N\n0.725138 0.250000 0.214901 N\n0.774862 0.750000 0.714901 N\n0.274862 0.750000 0.785099 N\n0.492072 0.750000 0.923573 O\n0.992072 0.750000 0.576427 O\n0.507928 0.250000 0.076427 O\n0.007928 0.250000 0.423573 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Cd",
"N",
"O"
],
"chemical_system": "Cd-K-N-O",
"density": 2.3747691622298457,
"density_atomic": 0.05845791962665375,
"volume": 821.1034588051696,
"volume_molar": 10.301667932182484,
"formula_full": "K4 Cd4 N36 O4",
"formula_reduced": "KCdN9O",
"formula_anonymous": "ABCD9",
"energy": -322.43218289000004,
"energy_per_atom": -6.717337143541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.68818289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.698448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.420000Z",
"spacegroup": 62
},
{
"id": "mp-5733",
"created_at": "2022-09-04T14:41:31.323754Z",
"structure_string": "Ca12 Si12 O36\n1.0\n7.392901 0.000000 0.000000\n0.000000 7.151407 0.000000\n0.000000 1.553801 15.531097\nCa Si O\n12 12 36\ndirect\n0.124207 0.970136 0.252108 Ca\n0.624207 0.029864 0.247892 Ca\n0.875793 0.029864 0.747892 Ca\n0.375793 0.970136 0.752108 Ca\n0.378310 0.736784 0.102364 Ca\n0.878310 0.263216 0.397636 Ca\n0.621690 0.263216 0.897636 Ca\n0.121690 0.736784 0.602364 Ca\n0.874211 0.740452 0.098813 Ca\n0.374211 0.259548 0.401187 Ca\n0.125789 0.259548 0.901187 Ca\n0.625789 0.740452 0.598813 Ca\n0.123430 0.441876 0.197380 Si\n0.623430 0.558124 0.302620 Si\n0.876570 0.558124 0.802620 Si\n0.376570 0.441876 0.697380 Si\n0.407656 0.230045 0.092051 Si\n0.907656 0.769955 0.407949 Si\n0.592344 0.769955 0.907949 Si\n0.092344 0.230045 0.592051 Si\n0.841031 0.229159 0.092322 Si\n0.341031 0.770841 0.407678 Si\n0.158969 0.770841 0.907678 Si\n0.658969 0.229159 0.592322 Si\n0.944074 0.406869 0.134602 O\n0.444074 0.593131 0.365398 O\n0.055926 0.593131 0.865398 O\n0.555926 0.406869 0.634602 O\n0.303500 0.405956 0.134809 O\n0.803500 0.594044 0.365191 O\n0.696500 0.594044 0.865191 O\n0.196500 0.405956 0.634809 O\n0.624028 0.271151 0.110678 O\n0.124028 0.728849 0.389322 O\n0.375972 0.728849 0.889322 O\n0.875972 0.271151 0.610678 O\n0.124740 0.668579 0.199650 O\n0.624740 0.331421 0.300350 O\n0.123091 0.298194 0.284442 O\n0.875260 0.331421 0.800350 O\n0.373161 0.238051 0.989814 O\n0.873161 0.761949 0.510186 O\n0.626839 0.761949 0.010186 O\n0.126839 0.238051 0.489814 O\n0.876251 0.231701 0.990877 O\n0.376251 0.768299 0.509123 O\n0.123749 0.768299 0.009123 O\n0.623749 0.231701 0.490877 O\n0.612843 0.034397 0.652145 O\n0.112843 0.965603 0.847855 O\n0.387157 0.965603 0.347855 O\n0.887157 0.034397 0.152145 O\n0.139677 0.033981 0.650232 O\n0.639677 0.966019 0.849768 O\n0.860323 0.966019 0.349768 O\n0.360323 0.033981 0.150232 O\n0.376909 0.298194 0.784442 O\n0.876909 0.701806 0.715558 O\n0.623091 0.701806 0.215558 O\n0.375260 0.668579 0.699650 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.818933201864995,
"density_atomic": 0.07307060993655844,
"volume": 821.1235687247357,
"volume_molar": 8.241536187023152,
"formula_full": "Ca12 Si12 O36",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy": -474.17964742,
"energy_per_atom": -7.902994123666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.44764742,
"band_gap": 4.9087000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.083000Z",
"spacegroup": 14
},
{
"id": "mp-1192533",
"created_at": "2022-09-04T14:48:13.387853Z",
"structure_string": "Sr12 Al4 As12\n1.0\n3.321835 -9.650812 0.000000\n3.321835 9.650812 0.000000\n0.000000 0.000000 12.806832\nSr Al As\n12 4 12\ndirect\n0.824444 0.824444 0.349473 Sr\n0.175556 0.175556 0.650527 Sr\n0.675556 0.675556 0.849473 Sr\n0.324444 0.324444 0.150527 Sr\n0.864953 0.510851 0.130942 Sr\n0.489149 0.135047 0.869058 Sr\n0.989149 0.635047 0.630942 Sr\n0.364953 0.010851 0.369058 Sr\n0.135047 0.489149 0.869058 Sr\n0.510851 0.864953 0.130942 Sr\n0.010851 0.364953 0.369058 Sr\n0.635047 0.989149 0.630942 Sr\n0.084734 0.915266 0.000000 Al\n0.584734 0.415266 0.500000 Al\n0.915266 0.084734 0.000000 Al\n0.415266 0.584734 0.500000 Al\n0.791616 0.791616 0.102079 As\n0.208384 0.208384 0.897921 As\n0.708384 0.708384 0.602079 As\n0.291616 0.291616 0.397921 As\n0.045679 0.362860 0.120195 As\n0.637140 0.954321 0.879805 As\n0.137140 0.454321 0.620195 As\n0.545679 0.862860 0.379805 As\n0.954321 0.637140 0.879805 As\n0.362860 0.045679 0.120195 As\n0.862860 0.545679 0.379805 As\n0.454321 0.137140 0.620195 As\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Al",
"As"
],
"chemical_system": "Al-As-Sr",
"density": 4.162656740296218,
"density_atomic": 0.034099217339105495,
"volume": 821.1332160955254,
"volume_molar": 17.66064217870983,
"formula_full": "Sr12 Al4 As12",
"formula_reduced": "Sr3AlAs3",
"formula_anonymous": "AB3C3",
"energy": -120.85843808,
"energy_per_atom": -4.316372788571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.85843808,
"band_gap": 0.9824000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.339000Z",
"spacegroup": 64
}
]
}