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=density_atomic&page=10220",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10218",
"results": [
{
"id": "mp-1218229",
"created_at": "2022-09-04T14:42:28.600780Z",
"structure_string": "Sr1 La4 Ti1 Al4 O15\n1.0\n2.710347 -13.579243 0.000000\n2.710347 13.579243 0.000000\n0.000000 0.000000 3.851629\nSr La Ti Al O\n1 4 1 4 15\ndirect\n0.000000 0.000000 0.000000 Sr\n0.602194 0.397806 0.000000 La\n0.199771 0.800229 0.000000 La\n0.800229 0.199771 0.000000 La\n0.397806 0.602194 0.000000 La\n0.500000 0.500000 0.500000 Ti\n0.100823 0.899177 0.500000 Al\n0.700478 0.299522 0.500000 Al\n0.299522 0.700478 0.500000 Al\n0.899177 0.100823 0.500000 Al\n0.100544 0.401621 0.500000 O\n0.899456 0.598379 0.500000 O\n0.500000 0.000000 0.500000 O\n0.695499 0.799918 0.500000 O\n0.304501 0.200082 0.500000 O\n0.200082 0.304501 0.500000 O\n0.000000 0.500000 0.500000 O\n0.598379 0.899456 0.500000 O\n0.799918 0.695499 0.500000 O\n0.401621 0.100544 0.500000 O\n0.897853 0.102147 0.000000 O\n0.699857 0.300143 0.000000 O\n0.300143 0.699857 0.000000 O\n0.500000 0.500000 0.000000 O\n0.102147 0.897853 0.000000 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-La-O-Sr-Ti",
"density": 6.085561099492777,
"density_atomic": 0.08817898768665992,
"volume": 283.5142549927697,
"volume_molar": 6.829451004131967,
"formula_full": "Sr1 La4 Ti1 Al4 O15",
"formula_reduced": "SrLa4TiAl4O15",
"formula_anonymous": "ABC4D4E15",
"energy": -210.24279966,
"energy_per_atom": -8.4097119864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.93779966,
"band_gap": 2.6323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.678000Z",
"spacegroup": 65
},
{
"id": "mp-1297854",
"created_at": "2022-09-04T14:40:12.634236Z",
"structure_string": "Li4 V10 O20\n1.0\n-1.095731 4.985249 -0.425202\n-6.345939 -3.188057 7.327630\n2.955637 1.715326 7.492585\nLi V O\n4 10 20\ndirect\n0.634282 0.092847 0.307075 Li\n0.136870 0.595782 0.801652 Li\n0.365779 0.907213 0.692728 Li\n0.863179 0.404238 0.198442 Li\n0.000142 0.500132 0.500033 V\n0.499847 0.999868 0.999949 V\n0.288235 0.278883 0.407998 V\n0.795788 0.772748 0.911608 V\n0.711948 0.721236 0.591847 V\n0.204034 0.227054 0.088603 V\n0.062191 0.100828 0.789149 V\n0.563206 0.600976 0.293941 V\n0.937805 0.899259 0.210793 V\n0.436861 0.399000 0.706182 V\n0.624230 0.404216 0.463830 O\n0.126860 0.908109 0.958128 O\n0.375942 0.595874 0.536200 O\n0.872837 0.091792 0.041861 O\n0.997287 0.217204 0.288765 O\n0.504378 0.725382 0.783955 O\n0.002700 0.782812 0.711304 O\n0.495681 0.274625 0.215964 O\n0.090290 0.301622 0.634210 O\n0.609705 0.813146 0.122179 O\n0.909815 0.698494 0.365772 O\n0.390131 0.186703 0.877844 O\n0.275161 0.005773 0.210483 O\n0.794629 0.525329 0.697455 O\n0.724805 0.994230 0.789457 O\n0.205426 0.474714 0.302538 O\n0.270256 0.103405 0.588075 O\n0.776089 0.601779 0.079226 O\n0.729710 0.896679 0.411839 O\n0.223900 0.398049 0.920916 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.69153715281028,
"density_atomic": 0.08818030982655341,
"volume": 385.57360556882173,
"volume_molar": 6.829348606106366,
"formula_full": "Li4 V10 O20",
"formula_reduced": "Li2V5O10",
"formula_anonymous": "A2B5C10",
"energy": -280.94855805,
"energy_per_atom": -8.263192883823528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.20855805,
"band_gap": 1.1581,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0021015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.547000Z",
"spacegroup": 2
},
{
"id": "mp-1215158",
"created_at": "2022-09-04T14:39:13.815076Z",
"structure_string": "Al12 Ga1 S4 O66\n1.0\n0.000000 7.778432 7.778432\n7.778432 0.000000 7.778432\n7.778432 7.778432 0.000000\nAl Ga S O\n12 1 4 66\ndirect\n0.703208 0.703208 0.427479 Al\n0.703208 0.703208 0.166106 Al\n0.427479 0.166106 0.703208 Al\n0.427479 0.703208 0.703208 Al\n0.166106 0.427479 0.703208 Al\n0.166106 0.703208 0.703208 Al\n0.703208 0.427479 0.166106 Al\n0.703208 0.166106 0.427479 Al\n0.703208 0.427479 0.703208 Al\n0.166106 0.703208 0.427479 Al\n0.427479 0.703208 0.166106 Al\n0.703208 0.166106 0.703208 Al\n0.500000 0.500000 0.500000 Ga\n0.135446 0.135446 0.135446 S\n0.135446 0.135446 0.593663 S\n0.135446 0.593663 0.135446 S\n0.593663 0.135446 0.135446 S\n0.189094 0.189094 0.189094 O\n0.189094 0.189094 0.432718 O\n0.189094 0.432718 0.189094 O\n0.432718 0.189094 0.189094 O\n0.818567 0.818567 0.280488 O\n0.818567 0.818567 0.082378 O\n0.280488 0.082378 0.818567 O\n0.280488 0.818567 0.818567 O\n0.082378 0.280488 0.818567 O\n0.082378 0.818567 0.818567 O\n0.818567 0.280488 0.082378 O\n0.818567 0.082378 0.280488 O\n0.818567 0.280488 0.818567 O\n0.082378 0.818567 0.280488 O\n0.280488 0.818567 0.082378 O\n0.818567 0.082378 0.818567 O\n0.042524 0.042524 0.262894 O\n0.042524 0.042524 0.652058 O\n0.262894 0.652058 0.042524 O\n0.262894 0.042524 0.042524 O\n0.652058 0.262894 0.042524 O\n0.652058 0.042524 0.042524 O\n0.042524 0.262894 0.652058 O\n0.042524 0.652058 0.262894 O\n0.042524 0.262894 0.042524 O\n0.652058 0.042524 0.262894 O\n0.262894 0.042524 0.652058 O\n0.042524 0.652058 0.042524 O\n0.577287 0.577287 0.577287 O\n0.577287 0.577287 0.268138 O\n0.577287 0.268138 0.577287 O\n0.268138 0.577287 0.577287 O\n0.523412 0.976588 0.976588 O\n0.976588 0.523412 0.523412 O\n0.976588 0.523412 0.976588 O\n0.523412 0.976588 0.523412 O\n0.976588 0.976588 0.523412 O\n0.523412 0.523412 0.976588 O\n0.391280 0.391280 0.391280 O\n0.391280 0.391280 0.826161 O\n0.391280 0.826161 0.391280 O\n0.826161 0.391280 0.391280 O\n0.311374 0.311374 0.803192 O\n0.311374 0.311374 0.574059 O\n0.803192 0.574059 0.311374 O\n0.803192 0.311374 0.311374 O\n0.574059 0.803192 0.311374 O\n0.574059 0.311374 0.311374 O\n0.311374 0.803192 0.574059 O\n0.311374 0.574059 0.803192 O\n0.311374 0.803192 0.311374 O\n0.574059 0.311374 0.803192 O\n0.803192 0.311374 0.574059 O\n0.311374 0.574059 0.311374 O\n0.575088 0.575088 0.815957 O\n0.575088 0.575088 0.033867 O\n0.815957 0.033867 0.575088 O\n0.815957 0.575088 0.575088 O\n0.033867 0.815957 0.575088 O\n0.033867 0.575088 0.575088 O\n0.575088 0.815957 0.033867 O\n0.575088 0.033867 0.815957 O\n0.575088 0.815957 0.575088 O\n0.033867 0.575088 0.815957 O\n0.815957 0.575088 0.033867 O\n0.575088 0.033867 0.575088 O\n",
"nsites": 83,
"nelements": 4,
"elements": [
"Al",
"Ga",
"S",
"O"
],
"chemical_system": "Al-Ga-O-S",
"density": 2.7833855442498137,
"density_atomic": 0.08818037034837073,
"volume": 941.252567573658,
"volume_molar": 6.8293439188433505,
"formula_full": "Al12 Ga1 S4 O66",
"formula_reduced": "Al12Ga(S2O33)2",
"formula_anonymous": "AB4C12D66",
"energy": -444.98209858,
"energy_per_atom": -5.361230103373494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.98209858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1425209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.279000Z",
"spacegroup": 216
},
{
"id": "mp-1208122",
"created_at": "2022-09-04T14:44:18.206633Z",
"structure_string": "Tm4 Ni2 Ru2 O12\n1.0\n5.675650 0.000000 0.000000\n0.000000 5.235222 0.000000\n0.000000 5.171323 7.633200\nTm Ni Ru O\n4 2 2 12\ndirect\n0.079218 0.720609 0.752606 Tm\n0.920782 0.279391 0.247394 Tm\n0.579218 0.279391 0.747394 Tm\n0.420782 0.720609 0.252606 Tm\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.448072 0.885317 0.746752 O\n0.551928 0.114683 0.253248 O\n0.948072 0.114683 0.753248 O\n0.051928 0.885317 0.246752 O\n0.803240 0.749849 0.570060 O\n0.196760 0.250151 0.429940 O\n0.303240 0.250151 0.929940 O\n0.696760 0.749849 0.070060 O\n0.312807 0.626719 0.559831 O\n0.687193 0.373281 0.440169 O\n0.812807 0.373281 0.940169 O\n0.187193 0.626719 0.059831 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tm",
"Ni",
"Ru",
"O"
],
"chemical_system": "Ni-O-Ru-Tm",
"density": 8.692331509151781,
"density_atomic": 0.08818051793222542,
"volume": 226.80746800979077,
"volume_molar": 6.829332488870785,
"formula_full": "Tm4 Ni2 Ru2 O12",
"formula_reduced": "Tm2NiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -160.89772748999997,
"energy_per_atom": -8.044886374499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.57172749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9962644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.987000Z",
"spacegroup": 14
},
{
"id": "mp-772569",
"created_at": "2022-09-04T14:44:14.504294Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n2.677453 -4.585829 0.000000\n2.677453 4.585829 0.000000\n0.000000 0.000000 10.159651\nLi Ni Bi O\n4 4 2 12\ndirect\n0.154763 0.654763 0.750000 Li\n0.345237 0.845237 0.250000 Li\n0.654763 0.154763 0.750000 Li\n0.845237 0.345237 0.250000 Li\n0.334976 0.665024 0.000000 Ni\n0.834976 0.165024 0.500000 Ni\n0.165024 0.834976 0.500000 Ni\n0.665024 0.334976 0.000000 Ni\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.151907 0.151907 0.600623 O\n0.348093 0.348093 0.100623 O\n0.651907 0.651907 0.899377 O\n0.975076 0.334825 0.888716 O\n0.848093 0.848093 0.399377 O\n0.165175 0.524924 0.388716 O\n0.475076 0.834825 0.611284 O\n0.665175 0.024924 0.111284 O\n0.024924 0.665175 0.111284 O\n0.334825 0.975076 0.888716 O\n0.524924 0.165175 0.388716 O\n0.834825 0.475076 0.611284 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.807131429434037,
"density_atomic": 0.08818083020471233,
"volume": 249.4873313046256,
"volume_molar": 6.829308304332772,
"formula_full": "Li4 Ni4 Bi2 O12",
"formula_reduced": "Li2Ni2BiO6",
"formula_anonymous": "AB2C2D6",
"energy": -130.40127225,
"energy_per_atom": -5.927330556818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.99327225000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.720000Z",
"spacegroup": 64
},
{
"id": "mp-756639",
"created_at": "2022-09-04T14:45:25.285207Z",
"structure_string": "Li6 Nb3 O3 F15\n1.0\n2.516739 -4.359120 0.000000\n2.516739 4.359120 0.000000\n0.000000 0.000000 13.954684\nLi Nb O F\n6 3 3 15\ndirect\n0.012334 0.006556 0.167913 Li\n0.993444 0.005778 0.501247 Li\n0.994222 0.987666 0.834580 Li\n0.336064 0.670367 0.501203 Li\n0.334304 0.663936 0.167870 Li\n0.329633 0.665696 0.834537 Li\n0.641222 0.308896 0.005996 Nb\n0.691104 0.332326 0.339330 Nb\n0.667674 0.358778 0.672663 Nb\n0.665176 0.643205 0.747986 O\n0.978029 0.334824 0.414652 O\n0.356795 0.021971 0.081319 O\n0.663573 0.010725 0.248938 F\n0.672014 0.017027 0.915332 F\n0.664686 0.010397 0.582231 F\n0.662232 0.654786 0.415497 F\n0.672396 0.661087 0.081540 F\n0.989275 0.652848 0.582271 F\n0.982973 0.654987 0.248666 F\n0.989603 0.654289 0.915564 F\n0.992554 0.337768 0.082164 F\n0.988691 0.327604 0.748206 F\n0.338913 0.011309 0.414873 F\n0.345214 0.007446 0.748830 F\n0.345711 0.335314 0.248897 F\n0.345013 0.327986 0.581999 F\n0.347152 0.336427 0.915605 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Nb",
"O",
"F"
],
"chemical_system": "F-Li-Nb-O",
"density": 3.543242960477418,
"density_atomic": 0.08818135303985339,
"volume": 306.18718208822906,
"volume_molar": 6.8292678127520965,
"formula_full": "Li6 Nb3 O3 F15",
"formula_reduced": "Li2NbOF5",
"formula_anonymous": "ABC2D5",
"energy": -173.29828795999998,
"energy_per_atom": -6.418455109629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.30728796,
"band_gap": 3.6859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.235000Z",
"spacegroup": 144
},
{
"id": "mp-1220725",
"created_at": "2022-09-04T14:46:59.613305Z",
"structure_string": "Nb2 C1 N1\n1.0\n5.270366 -1.588415 0.000000\n5.270366 1.588415 0.000000\n4.791640 0.000000 2.709245\nNb C N\n2 1 1\ndirect\n0.256596 0.256596 0.256596 Nb\n0.743404 0.743404 0.743404 Nb\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"C",
"N"
],
"chemical_system": "C-N-Nb",
"density": 7.754501067535733,
"density_atomic": 0.08818139394014247,
"volume": 45.36104297370486,
"volume_molar": 6.829264645201491,
"formula_full": "Nb2 C1 N1",
"formula_reduced": "Nb2CN",
"formula_anonymous": "ABC2",
"energy": -40.96090484,
"energy_per_atom": -10.24022621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.59990484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.228000Z",
"spacegroup": 166
},
{
"id": "mp-758877",
"created_at": "2022-09-04T14:45:35.820789Z",
"structure_string": "Li14 Mn14 P12 O48 F6\n1.0\n6.868379 -11.896381 0.000000\n6.868379 11.896381 0.000000\n0.000000 0.000000 6.522979\nLi Mn P O F\n14 14 12 48 6\ndirect\n0.181770 0.258397 0.744402 Li\n0.923373 0.181770 0.244402 Li\n0.374395 0.500624 0.242900 Li\n0.500624 0.126229 0.742900 Li\n0.258397 0.076627 0.244402 Li\n0.873771 0.374395 0.742900 Li\n0.666667 0.333333 0.570851 Li\n0.333333 0.666667 0.070851 Li\n0.126229 0.625605 0.242900 Li\n0.741603 0.923373 0.744402 Li\n0.499376 0.873771 0.242900 Li\n0.625605 0.499376 0.742900 Li\n0.076627 0.818230 0.744402 Li\n0.818230 0.741603 0.244402 Li\n0.702881 0.126217 0.990347 Mn\n0.702158 0.118652 0.487627 Mn\n0.126217 0.423336 0.490347 Mn\n0.118652 0.416494 0.987627 Mn\n0.583506 0.702158 0.987627 Mn\n0.576664 0.702881 0.490347 Mn\n0.000000 0.000000 0.993245 Mn\n0.000000 0.000000 0.493245 Mn\n0.423336 0.297119 0.990347 Mn\n0.416494 0.297842 0.487627 Mn\n0.881348 0.583506 0.487627 Mn\n0.873783 0.576664 0.990347 Mn\n0.297842 0.881348 0.987627 Mn\n0.297119 0.873783 0.490347 Mn\n0.182505 0.244554 0.241450 P\n0.937951 0.182505 0.741450 P\n0.367322 0.484825 0.739993 P\n0.484825 0.117503 0.239993 P\n0.882497 0.367322 0.239993 P\n0.244554 0.062049 0.741450 P\n0.755446 0.937951 0.241450 P\n0.117503 0.632678 0.739993 P\n0.515175 0.882497 0.739993 P\n0.632678 0.515175 0.239993 P\n0.062049 0.817495 0.241450 P\n0.817495 0.755446 0.741450 P\n0.125820 0.112508 0.242516 O\n0.013312 0.125820 0.742516 O\n0.691617 0.007043 0.239463 O\n0.365175 0.368659 0.747931 O\n0.146048 0.280626 0.436864 O\n0.865422 0.146048 0.936864 O\n0.144517 0.278890 0.045297 O\n0.865627 0.144517 0.545297 O\n0.007043 0.315426 0.739463 O\n0.368659 0.003484 0.247931 O\n0.428090 0.545459 0.540466 O\n0.545459 0.117369 0.040466 O\n0.243577 0.458430 0.737657 O\n0.554025 0.130360 0.436938 O\n0.423665 0.554025 0.936938 O\n0.684574 0.691617 0.739463 O\n0.785147 0.243577 0.237657 O\n0.996516 0.365175 0.247931 O\n0.112508 0.986688 0.742516 O\n0.458430 0.214853 0.237657 O\n0.278890 0.134373 0.545297 O\n0.882631 0.428090 0.040466 O\n0.280626 0.134578 0.936864 O\n0.130360 0.576335 0.936938 O\n0.869640 0.423665 0.436938 O\n0.719374 0.865422 0.436864 O\n0.117369 0.571910 0.540466 O\n0.721110 0.865627 0.045297 O\n0.541570 0.785147 0.737657 O\n0.887492 0.013312 0.242516 O\n0.003484 0.634825 0.747931 O\n0.214853 0.756423 0.737657 O\n0.315426 0.308383 0.239463 O\n0.576335 0.445975 0.436938 O\n0.445975 0.869640 0.936938 O\n0.756423 0.541570 0.237657 O\n0.454541 0.882631 0.540466 O\n0.571910 0.454541 0.040466 O\n0.631341 0.996516 0.747931 O\n0.992957 0.684574 0.239463 O\n0.134373 0.855483 0.045297 O\n0.855483 0.721110 0.545297 O\n0.134578 0.853952 0.436864 O\n0.853952 0.719374 0.936864 O\n0.634825 0.631341 0.247931 O\n0.308383 0.992957 0.739463 O\n0.986688 0.874180 0.242516 O\n0.874180 0.887492 0.742516 O\n0.725546 0.243994 0.724896 F\n0.243994 0.518448 0.224896 F\n0.481552 0.725546 0.224896 F\n0.518448 0.274454 0.724896 F\n0.756006 0.481552 0.724896 F\n0.274454 0.756006 0.224896 F\n",
"nsites": 94,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.302404886257636,
"density_atomic": 0.08818257190788464,
"volume": 1065.970270159417,
"volume_molar": 6.829173417952379,
"formula_full": "Li14 Mn14 P12 O48 F6",
"formula_reduced": "Li7Mn7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -718.54375298,
"energy_per_atom": -7.644082478510638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.44375298,
"band_gap": 1.2070000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.126632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.725000Z",
"spacegroup": 173
},
{
"id": "mp-772558",
"created_at": "2022-09-04T14:47:20.258481Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.719402 0.000000 0.000000\n-0.028004 8.665707 0.000000\n-0.006314 -0.255821 10.127062\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.239552 0.915062 0.376959 Na\n0.998243 0.751630 0.628610 Na\n0.501855 0.748861 0.125105 Na\n0.500383 0.249498 0.374431 Na\n0.254081 0.921493 0.871767 Li\n0.471154 0.726783 0.617293 Li\n0.027616 0.724653 0.111062 Li\n0.524105 0.264760 0.883245 Li\n0.974449 0.264882 0.883067 Li\n0.971770 0.274063 0.389012 Li\n0.743411 0.088084 0.630846 Li\n0.773810 0.090312 0.125256 Li\n0.753389 0.646163 0.886589 Mn\n0.745254 0.639051 0.389891 Mn\n0.243631 0.353455 0.615664 Mn\n0.250539 0.351043 0.106237 Mn\n0.256505 0.592865 0.851631 P\n0.237286 0.583346 0.353717 P\n0.742704 0.405830 0.649304 P\n0.760384 0.406720 0.140972 P\n0.749299 0.962260 0.866751 C\n0.761212 0.956633 0.364218 C\n0.259493 0.050838 0.643824 C\n0.240408 0.041753 0.128248 C\n0.282493 0.903732 0.662649 O\n0.216977 0.895898 0.149137 O\n0.747747 0.920358 0.988431 O\n0.756503 0.920660 0.488487 O\n0.753647 0.859013 0.771057 O\n0.743397 0.848723 0.273239 O\n0.072248 0.690074 0.896197 O\n0.439367 0.686538 0.901826 O\n0.058692 0.681114 0.404519 O\n0.427444 0.672799 0.401003 O\n0.263293 0.580733 0.697200 O\n0.729067 0.573392 0.597388 O\n0.233063 0.574012 0.199224 O\n0.771631 0.574393 0.090116 O\n0.250299 0.424857 0.902732 O\n0.755057 0.418227 0.803818 O\n0.230953 0.416487 0.405519 O\n0.768804 0.417710 0.295293 O\n0.561422 0.304869 0.607757 O\n0.925918 0.315937 0.594324 O\n0.568995 0.318876 0.095648 O\n0.933556 0.303782 0.087046 O\n0.240230 0.144074 0.745573 O\n0.253884 0.139226 0.228243 O\n0.254026 0.106051 0.526196 O\n0.251280 0.092330 0.009003 O\n0.746828 0.107685 0.836037 O\n0.782643 0.098410 0.328643 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7798328773548526,
"density_atomic": 0.0881830771937046,
"volume": 589.6823024873108,
"volume_molar": 6.829134287037469,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.67647629,
"energy_per_atom": -7.282239928653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.76847629,
"band_gap": 3.5568,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0041697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.347000Z",
"spacegroup": 1
},
{
"id": "mp-10853",
"created_at": "2022-09-04T14:45:31.683315Z",
"structure_string": "Pr2 B4 C4\n1.0\n5.403749 0.000000 0.000000\n0.000000 5.403749 0.000000\n0.000000 0.000000 3.883487\nPr B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.138199 0.638199 0.500000 B\n0.638199 0.861801 0.500000 B\n0.861801 0.361801 0.500000 B\n0.361801 0.138199 0.500000 B\n0.839535 0.660465 0.500000 C\n0.339535 0.839535 0.500000 C\n0.660465 0.160465 0.500000 C\n0.160465 0.339535 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"B",
"C"
],
"chemical_system": "B-C-Pr",
"density": 5.463420135174081,
"density_atomic": 0.0881835966519797,
"volume": 113.39977478425408,
"volume_molar": 6.8290940590307665,
"formula_full": "Pr2 B4 C4",
"formula_reduced": "Pr(BC)2",
"formula_anonymous": "AB2C2",
"energy": -77.13489366,
"energy_per_atom": -7.713489366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13489366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.33e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.450000Z",
"spacegroup": 127
},
{
"id": "mp-1194855",
"created_at": "2022-09-04T14:45:40.743380Z",
"structure_string": "Mn8 Zn4 P8 H8 O36\n1.0\n-7.628822 0.000000 3.426526\n0.040039 0.000000 -9.222143\n0.000000 -10.335773 0.000000\nMn Zn P H O\n8 4 8 8 36\ndirect\n0.383588 0.966299 0.141224 Mn\n0.883588 0.466299 0.358776 Mn\n0.616412 0.033701 0.858776 Mn\n0.116412 0.533701 0.641224 Mn\n0.979315 0.720037 0.116713 Mn\n0.479315 0.220037 0.383287 Mn\n0.020685 0.279963 0.883287 Mn\n0.520685 0.779963 0.616713 Mn\n0.625247 0.562472 0.879846 Zn\n0.125247 0.062472 0.620154 Zn\n0.374753 0.437528 0.120154 Zn\n0.874753 0.937528 0.379846 Zn\n0.203751 0.828039 0.415829 P\n0.703751 0.328039 0.084171 P\n0.796249 0.171961 0.584171 P\n0.296249 0.671961 0.915829 P\n0.884476 0.864157 0.824701 P\n0.384476 0.364157 0.675299 P\n0.115524 0.135843 0.175299 P\n0.615524 0.635843 0.324701 P\n0.277512 0.991585 0.875511 H\n0.777512 0.491585 0.624489 H\n0.722488 0.008415 0.124489 H\n0.222488 0.508415 0.375511 H\n0.377048 0.173948 0.901578 H\n0.877048 0.673948 0.598422 H\n0.622952 0.826052 0.098422 H\n0.122952 0.326052 0.401578 H\n0.082077 0.908152 0.467735 O\n0.582077 0.408152 0.032265 O\n0.917923 0.091848 0.532265 O\n0.417923 0.591848 0.967735 O\n0.367659 0.957127 0.349824 O\n0.867659 0.457127 0.150176 O\n0.632341 0.042873 0.650176 O\n0.132341 0.542873 0.849824 O\n0.092956 0.700322 0.316180 O\n0.592956 0.200322 0.183820 O\n0.907044 0.299678 0.683820 O\n0.407044 0.799678 0.816180 O\n0.262546 0.753247 0.530611 O\n0.762546 0.253247 0.969389 O\n0.737454 0.246753 0.469389 O\n0.237454 0.746753 0.030611 O\n0.737165 0.766927 0.727166 O\n0.237165 0.266927 0.772834 O\n0.262835 0.233073 0.272834 O\n0.762835 0.733073 0.227166 O\n0.863925 0.016489 0.868479 O\n0.363925 0.516489 0.631521 O\n0.136075 0.983511 0.131521 O\n0.636075 0.483511 0.368479 O\n0.070397 0.911461 0.766766 O\n0.570397 0.411461 0.733234 O\n0.929603 0.088539 0.233234 O\n0.429603 0.588539 0.266766 O\n0.853758 0.743373 0.939556 O\n0.353758 0.243373 0.560444 O\n0.146242 0.256627 0.060444 O\n0.646242 0.756627 0.439556 O\n0.384930 0.071971 0.916434 O\n0.884930 0.571971 0.583566 O\n0.615070 0.928029 0.083566 O\n0.115070 0.428029 0.416434 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Mn",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-Zn",
"density": 3.5075095078321183,
"density_atomic": 0.08818513913992311,
"volume": 725.7458640332968,
"volume_molar": 6.828974608119274,
"formula_full": "Mn8 Zn4 P8 H8 O36",
"formula_reduced": "Mn2ZnP2H2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -471.39031244,
"energy_per_atom": -7.365473631875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.31431244,
"band_gap": 2.9569,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0021195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.160000Z",
"spacegroup": 14
},
{
"id": "mp-757294",
"created_at": "2022-09-04T14:44:47.902311Z",
"structure_string": "Li4 Fe6 Si6 O20\n1.0\n2.431936 8.013980 0.000000\n-2.431936 8.013980 0.000000\n0.000000 0.660570 10.473020\nLi Fe Si O\n4 6 6 20\ndirect\n0.265399 0.853532 0.021818 Li\n0.853532 0.265399 0.521818 Li\n0.146468 0.734601 0.478182 Li\n0.734601 0.146468 0.978182 Li\n0.373082 0.939408 0.290653 Fe\n0.939408 0.373082 0.790653 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.060592 0.626918 0.209347 Fe\n0.626918 0.060592 0.709347 Fe\n0.839617 0.468887 0.097080 Si\n0.468887 0.839617 0.597080 Si\n0.531113 0.160383 0.402920 Si\n0.160383 0.531113 0.902920 Si\n0.812453 0.187547 0.250000 Si\n0.187547 0.812453 0.750000 Si\n0.041835 0.050298 0.355335 O\n0.652497 0.477165 0.174093 O\n0.050298 0.041835 0.855335 O\n0.477165 0.652497 0.674093 O\n0.176630 0.135319 0.099855 O\n0.610762 0.694862 0.456236 O\n0.135319 0.176630 0.599855 O\n0.694862 0.610762 0.956236 O\n0.758520 0.699377 0.170177 O\n0.699377 0.758520 0.670177 O\n0.300623 0.241480 0.329823 O\n0.241480 0.300623 0.829823 O\n0.305138 0.389238 0.043764 O\n0.864681 0.823370 0.400145 O\n0.389238 0.305138 0.543764 O\n0.823370 0.864681 0.900145 O\n0.522835 0.347503 0.325907 O\n0.949702 0.958165 0.144665 O\n0.347503 0.522835 0.825907 O\n0.958165 0.949702 0.644665 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.4629582960880865,
"density_atomic": 0.08818610808216813,
"volume": 408.2275630812135,
"volume_molar": 6.828899574963463,
"formula_full": "Li4 Fe6 Si6 O20",
"formula_reduced": "Li2Fe3Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -281.84485717,
"energy_per_atom": -7.8290238102777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.56885717,
"band_gap": 3.0276000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9983883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.964000Z",
"spacegroup": 15
}
]
}