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=decomposes_to&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12157",
"results": [
{
"id": "mp-1206865",
"created_at": "2022-09-04T14:48:17.886377Z",
"structure_string": "Na1 Sm3 Se6\n1.0\n-6.509723 -11.275171 0.000000\n-4.466306 10.095404 0.000000\n0.000000 0.000000 -54.225440\nNa Sm Se\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.000000 Sm\n0.000000 0.000000 0.768986 Se\n0.000000 0.000000 0.231014 Se\n0.741277 0.724500 0.000000 Se\n0.258723 0.275500 0.000000 Se\n0.016777 0.275500 0.000000 Se\n0.983223 0.724500 0.000000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Sm",
"Se"
],
"chemical_system": "Na-Se-Sm",
"density": 0.25005267287385197,
"density_atomic": 0.0015887371791717955,
"volume": 6294.307284489291,
"volume_molar": 379.05204453887876,
"formula_full": "Na1 Sm3 Se6",
"formula_reduced": "Na(SmSe2)3",
"formula_anonymous": "AB3C6",
"energy": -30.653852400000005,
"energy_per_atom": -3.0653852400000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.8218524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5495594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.482000Z",
"spacegroup": 65
},
{
"id": "mp-1225974",
"created_at": "2022-09-04T14:48:17.886354Z",
"structure_string": "Cs1 La2 Ti2 Nb1 O10\n1.0\n3.901728 0.001681 -0.013400\n0.001681 3.901728 0.013400\n-0.053790 0.053790 15.690475\nCs La Ti Nb O\n1 2 2 1 10\ndirect\n0.500039 0.499961 0.509459 Cs\n0.507473 0.492527 0.846217 La\n0.503563 0.496437 0.127936 La\n0.985222 0.014778 0.997695 Ti\n0.000667 0.999333 0.715966 Ti\n0.000949 0.999051 0.280235 Nb\n0.990604 0.009396 0.878817 O\n0.988363 0.011637 0.127342 O\n0.499401 0.999559 0.751556 O\n0.000441 0.500599 0.751556 O\n0.498158 0.003507 0.248461 O\n0.996493 0.501842 0.248461 O\n0.999308 0.000692 0.607722 O\n0.001356 0.998644 0.394319 O\n0.474656 0.051693 0.007129 O\n0.948307 0.525344 0.007129 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "Cs-La-Nb-O-Ti",
"density": 5.279001386720519,
"density_atomic": 0.06698541040158763,
"volume": 238.85798271709598,
"volume_molar": 8.990227459824995,
"formula_full": "Cs1 La2 Ti2 Nb1 O10",
"formula_reduced": "CsLa2Ti2NbO10",
"formula_anonymous": "ABC2D2E10",
"energy": -141.49344912,
"energy_per_atom": -8.84334057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.62344912,
"band_gap": 1.5818999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.841000Z",
"spacegroup": 8
},
{
"id": "mp-33461",
"created_at": "2022-09-04T14:48:17.889810Z",
"structure_string": "Li3 Mn3 O8\n1.0\n5.081900 0.037298 2.994943\n1.729132 4.778829 2.994943\n0.052747 0.037298 5.898526\nLi Mn O\n3 3 8\ndirect\n0.003982 0.003982 0.003982 Li\n0.246018 0.246018 0.246018 Li\n0.625000 0.625000 0.625000 Li\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.386904 0.386904 0.386904 O\n0.375688 0.375688 0.834138 O\n0.375688 0.834138 0.375688 O\n0.834138 0.375688 0.375688 O\n0.415862 0.874312 0.874312 O\n0.874312 0.874312 0.415862 O\n0.874312 0.415862 0.874312 O\n0.863096 0.863096 0.863096 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.6741984520734823,
"density_atomic": 0.09876901363722562,
"volume": 141.7448598952441,
"volume_molar": 6.09719641639742,
"formula_full": "Li3 Mn3 O8",
"formula_reduced": "Li3Mn3O8",
"formula_anonymous": "A3B3C8",
"energy": -100.2734733,
"energy_per_atom": -7.162390950000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.7734733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.872000Z",
"spacegroup": 166
},
{
"id": "mp-1235840",
"created_at": "2022-09-04T14:48:17.910815Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.986824 0.058976 -0.006462\n0.060258 7.822887 0.435001\n-0.009522 0.611762 11.367238\nRb Li Cl O\n12 1 4 4\ndirect\n0.038170 0.490291 0.251884 Rb\n0.187597 0.270494 0.570326 Rb\n0.215447 0.215366 0.004854 Rb\n0.270064 0.708906 0.916444 Rb\n0.260922 0.767888 0.532657 Rb\n0.447845 0.840687 0.200313 Rb\n0.560409 0.039945 0.742042 Rb\n0.698884 0.286294 0.028191 Rb\n0.694661 0.355548 0.480926 Rb\n0.813856 0.803538 0.000422 Rb\n0.805254 0.858275 0.464632 Rb\n0.899193 0.535767 0.748762 Rb\n0.400344 0.139627 0.367531 Li\n0.123824 0.063715 0.310937 Cl\n0.452304 0.405757 0.241526 Cl\n0.478208 0.469489 0.734354 Cl\n0.990092 0.966746 0.739428 Cl\n0.986016 0.494233 0.992883 O\n0.981954 0.538283 0.508157 O\n0.493291 0.965285 0.981817 O\n0.501665 0.042197 0.497390 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Rb",
"density": 2.9042122578146192,
"density_atomic": 0.02965856695550005,
"volume": 708.0584854793749,
"volume_molar": 20.304894599377196,
"formula_full": "Rb12 Li1 Cl4 O4",
"formula_reduced": "Rb12Li(ClO)4",
"formula_anonymous": "AB4C4D12",
"energy": -69.71465579000001,
"energy_per_atom": -3.3197455138095244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.96665579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0433748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.898000Z",
"spacegroup": 1
},
{
"id": "mp-2203",
"created_at": "2022-09-04T14:48:17.912526Z",
"structure_string": "Y1 B6\n1.0\n4.102100 0.000000 0.000000\n0.000000 4.102100 0.000000\n0.000000 0.000000 4.102100\nY B\n1 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.800970 0.500000 0.500000 B\n0.199030 0.500000 0.500000 B\n0.500000 0.500000 0.800970 B\n0.500000 0.500000 0.199030 B\n0.500000 0.199030 0.500000 B\n0.500000 0.800970 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Y",
"B"
],
"chemical_system": "B-Y",
"density": 3.699194842606093,
"density_atomic": 0.10140965614952864,
"volume": 69.026957252261,
"volume_molar": 5.938429325823122,
"formula_full": "Y1 B6",
"formula_reduced": "YB6",
"formula_anonymous": "AB6",
"energy": -49.33978236,
"energy_per_atom": -7.048540337142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.33978236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.310000Z",
"spacegroup": 221
},
{
"id": "mp-1210882",
"created_at": "2022-09-04T14:48:17.912098Z",
"structure_string": "Nd4 P8 O40\n1.0\n6.882489 0.000000 0.000000\n0.000000 10.849083 0.000000\n0.000000 0.000000 12.866675\nNd P O\n4 8 40\ndirect\n0.250000 0.235309 0.250000 Nd\n0.750000 0.764691 0.750000 Nd\n0.250000 0.264691 0.750000 Nd\n0.750000 0.735309 0.250000 Nd\n0.031078 0.496308 0.091123 P\n0.968922 0.503692 0.908877 P\n0.031078 0.003692 0.908877 P\n0.468922 0.003692 0.591123 P\n0.968922 0.996308 0.091123 P\n0.531078 0.996308 0.408877 P\n0.468922 0.496308 0.408877 P\n0.531078 0.503692 0.591123 P\n0.138238 0.556668 0.988512 O\n0.861762 0.443332 0.011488 O\n0.138238 0.943332 0.011488 O\n0.361762 0.943332 0.488512 O\n0.861762 0.056668 0.988512 O\n0.638238 0.056668 0.511488 O\n0.361762 0.556668 0.511488 O\n0.638238 0.443332 0.488512 O\n0.047353 0.092125 0.163944 O\n0.952647 0.907875 0.836056 O\n0.047353 0.407875 0.836056 O\n0.452647 0.407875 0.663944 O\n0.952647 0.592125 0.163944 O\n0.547353 0.592125 0.336056 O\n0.452647 0.092125 0.336056 O\n0.547353 0.907875 0.663944 O\n0.569972 0.277139 0.158293 O\n0.430028 0.722861 0.841707 O\n0.569972 0.222861 0.841707 O\n0.930028 0.222861 0.658293 O\n0.430028 0.777139 0.158293 O\n0.069972 0.777139 0.341707 O\n0.930028 0.277139 0.341707 O\n0.069972 0.722861 0.658293 O\n0.468677 0.214493 0.092472 O\n0.531323 0.785507 0.907528 O\n0.468677 0.285507 0.907528 O\n0.031323 0.285507 0.592472 O\n0.531323 0.714493 0.092472 O\n0.968677 0.714493 0.407528 O\n0.031323 0.214493 0.407528 O\n0.968677 0.785507 0.592472 O\n0.148965 0.394764 0.138040 O\n0.851035 0.605236 0.861960 O\n0.148965 0.105236 0.861960 O\n0.351035 0.105236 0.638040 O\n0.851035 0.894764 0.138040 O\n0.648965 0.894764 0.361960 O\n0.351035 0.394764 0.361960 O\n0.648965 0.605236 0.638040 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Nd",
"P",
"O"
],
"chemical_system": "Nd-O-P",
"density": 2.5316461253005844,
"density_atomic": 0.05412506796520588,
"volume": 960.7378236167394,
"volume_molar": 11.126343090915496,
"formula_full": "Nd4 P8 O40",
"formula_reduced": "Nd(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -358.36042564,
"energy_per_atom": -6.891546646923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.92042564,
"band_gap": 0.1447,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9864171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:06.937000Z",
"spacegroup": 52
},
{
"id": "mp-1246403",
"created_at": "2022-09-04T14:48:17.922833Z",
"structure_string": "Al4 W4 N12\n1.0\n5.933896 0.763715 -0.838242\n-0.885159 5.459224 0.254337\n-3.014184 -2.181201 10.585951\nAl W N\n4 4 12\ndirect\n0.174817 0.155034 0.416445 Al\n0.825183 0.844966 0.583555 Al\n0.899946 0.639183 0.319448 Al\n0.100054 0.360817 0.680552 Al\n0.045044 0.995361 0.130821 W\n0.954956 0.004639 0.869179 W\n0.660422 0.297911 0.387114 W\n0.339578 0.702089 0.612886 W\n0.327493 0.160091 0.297217 N\n0.672507 0.839909 0.702783 N\n0.151692 0.836702 0.012192 N\n0.848308 0.163298 0.987808 N\n0.876619 0.781446 0.178367 N\n0.123381 0.218554 0.821633 N\n0.172006 0.832449 0.456698 N\n0.827994 0.167551 0.543302 N\n0.879642 0.288710 0.306988 N\n0.120358 0.711290 0.693012 N\n0.688936 0.636894 0.420783 N\n0.311064 0.363106 0.579217 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"W",
"N"
],
"chemical_system": "Al-N-W",
"density": 4.977853285650076,
"density_atomic": 0.05928084738170332,
"volume": 337.3770936711151,
"volume_molar": 10.158661736435802,
"formula_full": "Al4 W4 N12",
"formula_reduced": "AlWN3",
"formula_anonymous": "ABC3",
"energy": -179.58723048,
"energy_per_atom": -8.979361524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.25523048,
"band_gap": 1.5971,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.335000Z",
"spacegroup": 2
},
{
"id": "mp-1275986",
"created_at": "2022-09-04T14:48:17.901009Z",
"structure_string": "Y4 Fe4 O12\n1.0\n3.558394 0.000003 0.000097\n1.779514 -3.081006 11.860811\n-0.000005 -6.162446 -0.000112\nY Fe O\n4 4 12\ndirect\n0.249997 0.500009 0.249994 Y\n0.750006 0.499988 0.750008 Y\n0.499999 0.999999 0.500001 Y\n0.000000 0.000001 0.000000 Y\n0.624997 0.750003 0.955476 Fe\n0.375001 0.250005 0.044513 Fe\n0.124991 0.749998 0.455466 Fe\n0.874999 0.250007 0.544538 Fe\n0.374991 0.250007 0.372885 O\n0.874992 0.250008 0.872872 O\n0.125011 0.749987 0.127128 O\n0.625009 0.749989 0.627119 O\n0.292901 0.414218 0.959148 O\n0.792901 0.414215 0.459133 O\n0.542898 0.914220 0.876572 O\n0.042904 0.914216 0.376591 O\n0.707099 0.585785 0.040854 O\n0.207098 0.585787 0.540865 O\n0.457101 0.085779 0.123427 O\n0.957099 0.085782 0.623410 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-O-Y",
"density": 4.922429619462177,
"density_atomic": 0.07689678382289988,
"volume": 260.0889010658986,
"volume_molar": 7.831459861662776,
"formula_full": "Y4 Fe4 O12",
"formula_reduced": "YFeO3",
"formula_anonymous": "ABC3",
"energy": -175.72738094,
"energy_per_atom": -8.786369046999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.45938094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.930000Z",
"spacegroup": 194
},
{
"id": "mp-1102163",
"created_at": "2022-09-04T14:48:17.902832Z",
"structure_string": "Li8 As1 O3\n1.0\n5.093697 0.000000 0.000000\n0.000000 5.093697 0.000000\n0.000000 0.000000 5.093697\nLi As O\n8 1 3\ndirect\n0.268665 0.268665 0.268665 Li\n0.731335 0.731335 0.268665 Li\n0.731335 0.268665 0.731335 Li\n0.268665 0.731335 0.731335 Li\n0.268665 0.268665 0.731335 Li\n0.731335 0.731335 0.731335 Li\n0.731335 0.268665 0.268665 Li\n0.268665 0.731335 0.268665 Li\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"As",
"O"
],
"chemical_system": "As-Li-O",
"density": 2.242130950658971,
"density_atomic": 0.09079917953745861,
"volume": 132.1597844950733,
"volume_molar": 6.6323735420049745,
"formula_full": "Li8 As1 O3",
"formula_reduced": "Li8AsO3",
"formula_anonymous": "AB3C8",
"energy": -51.74645695,
"energy_per_atom": -4.312204745833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.68545695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.177000Z",
"spacegroup": 221
},
{
"id": "mp-1075127",
"created_at": "2022-09-04T14:48:17.907887Z",
"structure_string": "Mg6 Si8\n1.0\n1.437034 10.110652 0.000000\n-1.437034 10.110652 0.000000\n0.000000 0.019084 8.642644\nMg Si\n6 8\ndirect\n0.196105 0.196105 0.411952 Mg\n0.194890 0.194890 0.906257 Mg\n0.812310 0.812310 0.158002 Mg\n0.060544 0.060544 0.162819 Mg\n0.784999 0.784999 0.658227 Mg\n0.944876 0.944876 0.665509 Mg\n0.342182 0.342182 0.426307 Si\n0.449218 0.449218 0.308388 Si\n0.447697 0.447697 0.016880 Si\n0.342229 0.342229 0.889329 Si\n0.643494 0.643494 0.660434 Si\n0.674629 0.674629 0.159156 Si\n0.545805 0.545805 0.485180 Si\n0.545944 0.545944 0.844839 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4498014868723534,
"density_atomic": 0.05574490883027719,
"volume": 251.1440110634115,
"volume_molar": 10.80303275467758,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -49.23029587,
"energy_per_atom": -3.516449705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.79829587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.939000Z",
"spacegroup": 8
},
{
"id": "mp-1201485",
"created_at": "2022-09-04T14:48:17.911189Z",
"structure_string": "Mn8 Ge2 P8 H24 O44\n1.0\n6.648429 0.000000 0.000000\n0.000000 16.648529 0.000000\n-5.336664 0.000000 7.751957\nMn Ge P H O\n8 2 8 24 44\ndirect\n0.592507 0.361727 0.759517 Mn\n0.592507 0.138273 0.259517 Mn\n0.407493 0.638273 0.240483 Mn\n0.407493 0.861727 0.740483 Mn\n0.120434 0.230585 0.522395 Mn\n0.120434 0.269415 0.022395 Mn\n0.879566 0.769415 0.477605 Mn\n0.879566 0.730585 0.977605 Mn\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.068497 0.390793 0.715392 P\n0.068497 0.109207 0.215392 P\n0.931503 0.609207 0.284608 P\n0.931503 0.890793 0.784608 P\n0.686250 0.312965 0.127708 P\n0.686250 0.187035 0.627708 P\n0.313750 0.687035 0.872292 P\n0.313750 0.812965 0.372292 P\n0.440005 0.167978 0.843064 H\n0.440005 0.332022 0.343064 H\n0.559995 0.832022 0.156936 H\n0.559995 0.667978 0.656936 H\n0.361791 0.097039 0.711469 H\n0.361791 0.402961 0.211469 H\n0.638209 0.902961 0.288531 H\n0.638209 0.597039 0.788531 H\n0.296243 0.489451 0.531839 H\n0.296243 0.010549 0.031839 H\n0.703757 0.510549 0.468161 H\n0.703757 0.989451 0.968161 H\n0.286496 0.415270 0.420771 H\n0.286496 0.084730 0.920771 H\n0.713504 0.584730 0.579229 H\n0.713504 0.915270 0.079229 H\n0.848290 0.478512 0.001868 H\n0.848290 0.021488 0.501868 H\n0.151710 0.521488 0.998132 H\n0.151710 0.978512 0.498132 H\n0.865059 0.377632 0.432399 H\n0.865059 0.122368 0.932399 H\n0.134941 0.622368 0.567601 H\n0.134941 0.877632 0.067601 H\n0.297082 0.139875 0.747635 O\n0.297082 0.360125 0.247635 O\n0.702918 0.860125 0.252365 O\n0.702918 0.639875 0.752365 O\n0.370885 0.437323 0.537933 O\n0.370885 0.062677 0.037933 O\n0.629115 0.562677 0.462067 O\n0.629115 0.937323 0.962067 O\n0.963475 0.363295 0.817273 O\n0.963475 0.136705 0.317273 O\n0.036525 0.636705 0.182727 O\n0.036525 0.863295 0.682727 O\n0.233313 0.326586 0.713621 O\n0.233313 0.173414 0.213621 O\n0.766687 0.673414 0.286379 O\n0.766687 0.826586 0.786379 O\n0.898354 0.318709 0.320839 O\n0.898354 0.181291 0.820839 O\n0.101646 0.681291 0.679161 O\n0.101646 0.818709 0.179161 O\n0.779480 0.300684 0.011239 O\n0.779480 0.199316 0.511239 O\n0.220520 0.699316 0.988761 O\n0.220520 0.800684 0.488761 O\n0.503123 0.255065 0.596502 O\n0.503123 0.244935 0.096502 O\n0.496877 0.744935 0.403498 O\n0.496877 0.755065 0.903498 O\n0.678334 0.479076 0.902693 O\n0.678334 0.020924 0.402693 O\n0.321666 0.520924 0.097307 O\n0.321666 0.979076 0.597307 O\n0.847154 0.408391 0.521061 O\n0.847154 0.091609 0.021061 O\n0.152846 0.591609 0.478939 O\n0.152846 0.908391 0.978939 O\n0.200363 0.473330 0.783864 O\n0.200363 0.026670 0.283864 O\n0.799637 0.526670 0.216136 O\n0.799637 0.973330 0.716136 O\n0.532068 0.392295 0.078181 O\n0.532068 0.107705 0.578181 O\n0.467932 0.607705 0.921819 O\n0.467932 0.892295 0.421819 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Mn",
"Ge",
"P",
"H",
"O"
],
"chemical_system": "Ge-H-Mn-O-P",
"density": 3.0204594953894497,
"density_atomic": 0.1002287223010814,
"volume": 858.0374769386052,
"volume_molar": 6.008398213348296,
"formula_full": "Mn8 Ge2 P8 H24 O44",
"formula_reduced": "Mn4GeP4(H6O11)2",
"formula_anonymous": "AB4C4D12E22",
"energy": -595.89113858,
"energy_per_atom": -6.9289667276744185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.31913858,
"band_gap": 3.3033,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0964928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.375000Z",
"spacegroup": 14
},
{
"id": "mp-768621",
"created_at": "2022-09-04T14:48:17.929712Z",
"structure_string": "Mn3 V3 P6 O24\n1.0\n7.468578 -4.333938 0.000000\n7.468578 4.333938 0.000000\n4.953639 0.000000 7.072774\nMn V P O\n3 3 6 24\ndirect\n0.997693 0.997693 0.997693 Mn\n0.855038 0.855038 0.855038 Mn\n0.499096 0.499096 0.499096 Mn\n0.354944 0.354944 0.354944 V\n0.143388 0.143388 0.143388 V\n0.645268 0.645268 0.645268 V\n0.454265 0.751118 0.045362 P\n0.751118 0.045362 0.454265 P\n0.045362 0.454265 0.751118 P\n0.958673 0.539374 0.254165 P\n0.254165 0.958673 0.539374 P\n0.539374 0.254165 0.958673 P\n0.695338 0.878867 0.495216 O\n0.878867 0.495216 0.695338 O\n0.495216 0.695338 0.878867 O\n0.258501 0.914389 0.061127 O\n0.606975 0.805428 0.021026 O\n0.427956 0.585447 0.238872 O\n0.914389 0.061127 0.258501 O\n0.585447 0.238872 0.427956 O\n0.996701 0.378515 0.193257 O\n0.238872 0.427956 0.585447 O\n0.950973 0.729840 0.096143 O\n0.193257 0.996701 0.378515 O\n0.805428 0.021026 0.606975 O\n0.061127 0.258501 0.914389 O\n0.764277 0.553414 0.419477 O\n0.021026 0.606975 0.805428 O\n0.419477 0.764277 0.553414 O\n0.096143 0.950973 0.729840 O\n0.553414 0.419477 0.764277 O\n0.378515 0.193257 0.996701 O\n0.729840 0.096143 0.950973 O\n0.488487 0.327200 0.114189 O\n0.114189 0.488487 0.327200 O\n0.327200 0.114189 0.488487 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Mn-O-P-V",
"density": 3.218554178875887,
"density_atomic": 0.07862526258525189,
"volume": 457.86810519031184,
"volume_molar": 7.659294941584846,
"formula_full": "Mn3 V3 P6 O24",
"formula_reduced": "MnV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -299.02868061,
"energy_per_atom": -8.306352239166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.43668061,
"band_gap": 0.1028999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9561742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.412000Z",
"spacegroup": 146
}
]
}