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=total_magnetization&page=107",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=105",
"results": [
{
"id": "mp-697253",
"created_at": "2022-09-04T14:48:04.602968Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n3.658503 6.366742 0.000000\n-3.658503 6.366742 0.000000\n0.000000 2.564308 5.703176\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.454251 0.011517 0.749020 H\n0.011517 0.454251 0.749020 H\n0.545749 0.988483 0.250980 H\n0.988483 0.545749 0.250980 H\n0.694826 0.012449 0.742292 H\n0.012449 0.694826 0.742292 H\n0.305174 0.987551 0.257708 H\n0.987551 0.305174 0.257708 H\n0.694203 0.455051 0.749075 H\n0.455051 0.694203 0.749075 H\n0.305797 0.544949 0.250925 H\n0.544949 0.305797 0.250925 H\n0.724195 0.724195 0.728075 C\n0.275805 0.275805 0.271925 C\n0.619535 0.619535 0.724518 N\n0.380465 0.380465 0.275482 N\n0.618555 0.935575 0.725943 N\n0.935575 0.618555 0.725943 N\n0.381445 0.064425 0.274057 N\n0.064425 0.381445 0.274057 N\n0.817136 0.150225 0.820809 F\n0.150225 0.817136 0.820809 F\n0.182864 0.849775 0.179191 F\n0.849775 0.182864 0.179191 F\n0.146571 0.146571 0.835754 F\n0.853429 0.853429 0.164246 F\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 1.6389611975846674,
"density_atomic": 0.10162400995221722,
"volume": 265.6852451767567,
"volume_molar": 5.925903497442741,
"formula_full": "Si1 H12 C2 N6 F6",
"formula_reduced": "SiH12C2(NF)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -160.58023962,
"energy_per_atom": -5.947416282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.64223962,
"band_gap": 5.1979,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.926000Z",
"spacegroup": 12
},
{
"id": "mp-1522474",
"created_at": "2022-09-04T14:48:21.566597Z",
"structure_string": "Sr2 Zr1 Sn1 O6\n1.0\n0.000000 -4.152856 -4.152856\n4.152856 -0.000000 -4.152856\n4.152856 -4.152856 -0.000000\nSr Zr Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Sn\n0.751750 0.248250 0.248250 O\n0.248250 0.751750 0.751750 O\n0.751750 0.248250 0.751750 O\n0.248250 0.751750 0.248250 O\n0.751750 0.751750 0.248250 O\n0.248250 0.248250 0.751750 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Sn",
"O"
],
"chemical_system": "O-Sn-Sr-Zr",
"density": 5.5779855930139,
"density_atomic": 0.06981188869886895,
"volume": 143.24207790931766,
"volume_molar": 8.626239559247976,
"formula_full": "Sr2 Zr1 Sn1 O6",
"formula_reduced": "Sr2ZrSnO6",
"formula_anonymous": "ABC2D6",
"energy": -76.87482367,
"energy_per_atom": -7.687482366999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.75282367,
"band_gap": 3.902,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.496000Z",
"spacegroup": 225
},
{
"id": "mp-1020636",
"created_at": "2022-09-04T14:44:00.025308Z",
"structure_string": "Zn16 Si8 O32\n1.0\n6.188389 0.000000 0.000000\n0.000000 9.840289 0.000000\n0.000000 0.000000 11.035856\nZn Si O\n16 8 32\ndirect\n0.846136 0.418829 0.062801 Zn\n0.153864 0.081171 0.562801 Zn\n0.653864 0.918829 0.937199 Zn\n0.346136 0.581171 0.437199 Zn\n0.153864 0.581171 0.937199 Zn\n0.846136 0.918829 0.437199 Zn\n0.346136 0.081171 0.062801 Zn\n0.653864 0.418829 0.562801 Zn\n0.558591 0.684052 0.160478 Zn\n0.441409 0.815948 0.660478 Zn\n0.941409 0.184052 0.839522 Zn\n0.058591 0.315948 0.339522 Zn\n0.441409 0.315948 0.839522 Zn\n0.558591 0.184052 0.339522 Zn\n0.058591 0.815948 0.160478 Zn\n0.941409 0.684052 0.660478 Zn\n0.137191 0.880023 0.876348 Si\n0.862809 0.619977 0.376348 Si\n0.362809 0.380023 0.123652 Si\n0.637191 0.119977 0.623652 Si\n0.862809 0.119977 0.123652 Si\n0.137191 0.380023 0.623652 Si\n0.637191 0.619977 0.876348 Si\n0.362809 0.880023 0.376348 Si\n0.166159 0.785965 0.751784 O\n0.833841 0.714035 0.251784 O\n0.333841 0.285965 0.248216 O\n0.666159 0.214035 0.748216 O\n0.833841 0.214035 0.248216 O\n0.166159 0.285965 0.748216 O\n0.666159 0.714035 0.751784 O\n0.333841 0.785965 0.251784 O\n0.350756 0.975785 0.900552 O\n0.649244 0.524215 0.400552 O\n0.149244 0.475785 0.099448 O\n0.850756 0.024215 0.599448 O\n0.649244 0.024215 0.099448 O\n0.350756 0.475785 0.599448 O\n0.850756 0.524215 0.900552 O\n0.149244 0.975785 0.400552 O\n0.098285 0.769857 0.987462 O\n0.901715 0.730143 0.487462 O\n0.401715 0.269857 0.012538 O\n0.598285 0.230143 0.512538 O\n0.901715 0.230143 0.012538 O\n0.098285 0.269857 0.512538 O\n0.598285 0.730143 0.987462 O\n0.401715 0.769857 0.487462 O\n0.925535 0.981074 0.866087 O\n0.074465 0.518926 0.366087 O\n0.574465 0.481074 0.133913 O\n0.425535 0.018926 0.633913 O\n0.074465 0.018926 0.133913 O\n0.925535 0.481074 0.633913 O\n0.425535 0.518926 0.866087 O\n0.574465 0.981074 0.366087 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.406155421033805,
"density_atomic": 0.08332907157277678,
"volume": 672.0343685947768,
"volume_molar": 7.226938505777623,
"formula_full": "Zn16 Si8 O32",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -356.04508154,
"energy_per_atom": -6.357947884642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.06108154,
"band_gap": 2.6045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.745000Z",
"spacegroup": 61
},
{
"id": "mp-1518032",
"created_at": "2022-09-04T14:44:00.660048Z",
"structure_string": "Ba4 Ca4 In4 Bi4 O24\n1.0\n8.433230 0.000000 0.000000\n0.000000 8.449691 0.000000\n0.000000 0.000000 8.421157\nBa Ca In Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.250000 0.750000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.998453 0.219588 0.280796 O\n0.001547 0.780412 0.280796 O\n0.001547 0.219588 0.719204 O\n0.998453 0.780412 0.719204 O\n0.287038 0.996574 0.192906 O\n0.287038 0.003426 0.807094 O\n0.712962 0.003426 0.192906 O\n0.712962 0.996574 0.807094 O\n0.204884 0.303197 0.996830 O\n0.795116 0.303197 0.003170 O\n0.204884 0.696803 0.003170 O\n0.795116 0.696803 0.996830 O\n0.501547 0.280412 0.219204 O\n0.498453 0.719588 0.219204 O\n0.498453 0.280412 0.780796 O\n0.501547 0.719588 0.780796 O\n0.212962 0.503426 0.307094 O\n0.212962 0.496574 0.692906 O\n0.787038 0.496574 0.307094 O\n0.787038 0.503426 0.692906 O\n0.295116 0.196803 0.503170 O\n0.704884 0.196803 0.496830 O\n0.295116 0.803197 0.496830 O\n0.704884 0.803197 0.503170 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-In-O",
"density": 6.610315768388043,
"density_atomic": 0.06665818045993524,
"volume": 600.0763855839407,
"volume_molar": 9.034361151846314,
"formula_full": "Ba4 Ca4 In4 Bi4 O24",
"formula_reduced": "BaCaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -252.27713951,
"energy_per_atom": -6.3069284877500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.78913951,
"band_gap": 0.5144000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.524000Z",
"spacegroup": 48
},
{
"id": "mp-1518079",
"created_at": "2022-09-04T14:44:05.764178Z",
"structure_string": "Ba1 Sr1 La1 Sb1 O6\n1.0\n0.000000 -4.345370 -4.345370\n4.345370 0.000000 -4.345370\n4.345370 -4.345370 0.000000\nBa Sr La Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731228 0.268772 0.268772 O\n0.268772 0.731228 0.731228 O\n0.731228 0.268772 0.731228 O\n0.268772 0.731228 0.268772 O\n0.731228 0.731228 0.268772 O\n0.268772 0.268772 0.731228 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-La-O-Sb-Sr",
"density": 5.885316698625539,
"density_atomic": 0.06093821366333282,
"volume": 164.1006422545843,
"volume_molar": 9.882371664635105,
"formula_full": "Ba1 Sr1 La1 Sb1 O6",
"formula_reduced": "BaSrLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.21673345,
"energy_per_atom": -7.221673345000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.09473345,
"band_gap": 3.6013,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.453000Z",
"spacegroup": 216
},
{
"id": "mp-1246441",
"created_at": "2022-09-04T14:44:06.344848Z",
"structure_string": "Ru8 Pb12 N16\n1.0\n6.625746 0.000000 0.000000\n0.000000 10.240288 0.000000\n0.000000 0.000000 10.134154\nRu Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.764422 Ru\n0.750000 0.000000 0.735578 Ru\n0.250000 0.500000 0.235578 Ru\n0.250000 0.000000 0.264422 Ru\n0.799698 0.250000 0.750000 Ru\n0.700302 0.750000 0.750000 Ru\n0.200302 0.750000 0.250000 Ru\n0.299698 0.250000 0.250000 Ru\n0.811664 0.156365 0.388107 Pb\n0.688336 0.843635 0.388107 Pb\n0.811664 0.343635 0.111893 Pb\n0.688336 0.656365 0.111893 Pb\n0.188336 0.843635 0.611893 Pb\n0.311664 0.156365 0.611893 Pb\n0.188336 0.656365 0.888107 Pb\n0.311664 0.343635 0.888107 Pb\n0.750000 0.500000 0.420853 Pb\n0.750000 0.000000 0.079147 Pb\n0.250000 0.500000 0.579147 Pb\n0.250000 0.000000 0.920853 Pb\n0.917058 0.398046 0.653554 N\n0.582942 0.601954 0.653554 N\n0.917058 0.101954 0.846446 N\n0.582942 0.898046 0.846446 N\n0.082942 0.601954 0.346446 N\n0.417058 0.398046 0.346446 N\n0.082942 0.898046 0.153554 N\n0.417058 0.101954 0.153554 N\n0.673571 0.354559 0.890854 N\n0.826429 0.645441 0.890854 N\n0.673571 0.145441 0.609146 N\n0.826429 0.854559 0.609146 N\n0.326429 0.645441 0.109146 N\n0.173571 0.354559 0.109146 N\n0.326429 0.854559 0.390854 N\n0.173571 0.145441 0.390854 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ru",
"Pb",
"N"
],
"chemical_system": "N-Pb-Ru",
"density": 8.498498537210233,
"density_atomic": 0.05235619144945966,
"volume": 687.597760710907,
"volume_molar": 11.50225139239411,
"formula_full": "Ru8 Pb12 N16",
"formula_reduced": "Ru2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -238.75791074,
"energy_per_atom": -6.632164187222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.98191074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.664000Z",
"spacegroup": 52
},
{
"id": "mp-1233312",
"created_at": "2022-09-04T14:43:59.169284Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.318071 0.258754 -2.321726\n-2.360918 9.207425 -1.398867\n0.223397 -0.057565 9.480173\nSr Mg Te O\n6 1 8 22\ndirect\n0.295802 0.029156 0.107852 Sr\n0.701372 0.965386 0.886045 Sr\n0.889444 0.086911 0.321166 Sr\n0.144785 0.940238 0.683355 Sr\n0.316289 0.542745 0.662977 Sr\n0.744961 0.462841 0.388685 Sr\n0.311160 0.386034 0.316854 Mg\n0.970121 0.387063 0.116108 Te\n0.942779 0.656706 0.809352 Te\n0.967270 0.237344 0.770483 Te\n0.011298 0.754608 0.237717 Te\n0.507454 0.706360 0.065374 Te\n0.500726 0.306607 0.965308 Te\n0.511607 0.800397 0.462043 Te\n0.456758 0.176812 0.501479 Te\n0.978342 0.537871 0.643284 O\n0.059560 0.438782 0.341727 O\n0.464522 0.598201 0.392321 O\n0.493504 0.383723 0.538196 O\n0.800504 0.208312 0.098374 O\n0.189866 0.771120 0.880253 O\n0.701144 0.153230 0.704241 O\n0.317284 0.846968 0.306958 O\n0.397999 0.806212 0.614817 O\n0.617402 0.172203 0.383106 O\n0.024464 0.157303 0.598564 O\n0.996434 0.869604 0.410323 O\n0.449320 0.331390 0.154332 O\n0.571749 0.684072 0.887507 O\n0.583283 0.909259 0.119880 O\n0.415928 0.103132 0.895905 O\n0.974781 0.885768 0.108930 O\n0.024427 0.090667 0.878678 O\n0.238298 0.175293 0.328785 O\n0.829565 0.785932 0.702706 O\n0.727559 0.657323 0.196152 O\n0.297234 0.372999 0.846554 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.924578062161959,
"density_atomic": 0.057066977876631085,
"volume": 648.3609501801127,
"volume_molar": 10.5527592034378,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.92532938,
"energy_per_atom": -6.1601440372972975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.81132938,
"band_gap": 1.6752000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.088000Z",
"spacegroup": 1
},
{
"id": "mp-1523336",
"created_at": "2022-09-04T14:44:04.913392Z",
"structure_string": "Ba1 Eu1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.250088 -4.250088\n4.250088 -0.000000 -4.250088\n4.250088 -4.250088 0.000000\nBa Eu Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735487 0.264513 0.264513 O\n0.264513 0.735487 0.735487 O\n0.735487 0.264513 0.735487 O\n0.264513 0.735487 0.264513 O\n0.735487 0.735487 0.264513 O\n0.264513 0.264513 0.735487 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Gd-O-Sb",
"density": 7.184356708566877,
"density_atomic": 0.06512927400286612,
"volume": 153.54078719747332,
"volume_molar": 9.246442329043902,
"formula_full": "Ba1 Eu1 Gd1 Sb1 O6",
"formula_reduced": "BaEuGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -90.08345781,
"energy_per_atom": -9.008345781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.96145781000001,
"band_gap": 0.6533999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.846000Z",
"spacegroup": 216
},
{
"id": "mp-726169",
"created_at": "2022-09-04T14:43:59.144278Z",
"structure_string": "Cd4 N4 F12\n1.0\n6.118865 0.000000 0.000000\n0.000000 6.384258 0.000000\n0.000000 0.000000 8.450394\nCd N F\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.619983 0.874525 0.250000 N\n0.880017 0.374525 0.250000 N\n0.380017 0.125475 0.750000 N\n0.119983 0.625475 0.750000 N\n0.660658 0.831476 0.045803 F\n0.839342 0.331476 0.454197 F\n0.339342 0.168524 0.545803 F\n0.160658 0.668524 0.954197 F\n0.339342 0.168524 0.954197 F\n0.160658 0.668524 0.545803 F\n0.660658 0.831476 0.454197 F\n0.839342 0.331476 0.045803 F\n0.429943 0.474973 0.250000 F\n0.070057 0.974973 0.250000 F\n0.570057 0.525027 0.750000 F\n0.929943 0.025027 0.750000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"N",
"F"
],
"chemical_system": "Cd-F-N",
"density": 3.690461932814561,
"density_atomic": 0.06058592409056701,
"volume": 330.1096797682404,
"volume_molar": 9.93983478901434,
"formula_full": "Cd4 N4 F12",
"formula_reduced": "CdNF3",
"formula_anonymous": "ABC3",
"energy": -76.05161867999999,
"energy_per_atom": -3.8025809339999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.50761868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.872000Z",
"spacegroup": 62
},
{
"id": "mp-1518530",
"created_at": "2022-09-04T14:44:06.334238Z",
"structure_string": "Na1 La1 Y1 Sb1 O6\n1.0\n-0.000000 -4.164535 -4.164535\n4.164535 0.000000 -4.164535\n4.164535 -4.164535 -0.000000\nNa La Y Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 -0.000000 Sb\n0.762514 0.237486 0.237486 O\n0.237486 0.762514 0.762514 O\n0.762514 0.237486 0.762514 O\n0.237486 0.762514 0.237486 O\n0.762514 0.762514 0.237486 O\n0.237486 0.237486 0.762514 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Y",
"Sb",
"O"
],
"chemical_system": "La-Na-O-Sb-Y",
"density": 5.386199516358434,
"density_atomic": 0.06922619401518183,
"volume": 144.45399089551165,
"volume_molar": 8.699222665165296,
"formula_full": "Na1 La1 Y1 Sb1 O6",
"formula_reduced": "NaLaYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.02083098,
"energy_per_atom": -7.502083098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.89883098,
"band_gap": 2.4689999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.854000Z",
"spacegroup": 216
},
{
"id": "mp-1519753",
"created_at": "2022-09-04T14:44:00.517444Z",
"structure_string": "Sr2 Hf1 Zr1 O6\n1.0\n0.000000 -4.169807 -4.169807\n4.169807 0.000000 -4.169807\n4.169807 -4.169807 0.000000\nSr Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751916 0.248084 0.248084 O\n0.248084 0.751916 0.751916 O\n0.751916 0.248084 0.751916 O\n0.248084 0.751916 0.248084 O\n0.751916 0.751916 0.248084 O\n0.248084 0.248084 0.751916 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-O-Sr-Zr",
"density": 6.194819915218794,
"density_atomic": 0.06896395219449146,
"volume": 145.00329058575556,
"volume_molar": 8.732302265706027,
"formula_full": "Sr2 Hf1 Zr1 O6",
"formula_reduced": "Sr2HfZrO6",
"formula_anonymous": "ABC2D6",
"energy": -88.50695345,
"energy_per_atom": -8.850695345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.38495345,
"band_gap": 3.4242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.028000Z",
"spacegroup": 225
},
{
"id": "mp-753381",
"created_at": "2022-09-04T14:44:04.901868Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.400971 0.000000 0.000000\n0.000000 14.704735 0.000002\n0.000000 0.000001 4.861678\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.248492 0.750001 Li\n0.000000 0.751509 0.250001 Li\n0.500000 0.251509 0.250001 Li\n0.500000 0.748492 0.750001 Li\n0.999999 0.929563 0.749994 Mn\n0.500007 0.570432 0.249984 Mn\n0.000001 0.070414 0.249999 Mn\n0.499999 0.429584 0.750000 Mn\n0.000000 0.385878 0.250001 P\n0.000000 0.614122 0.750001 P\n0.500000 0.885879 0.250001 P\n0.500000 0.114123 0.750001 P\n0.182537 0.326478 0.460081 O\n0.182542 0.673523 0.960083 O\n0.317462 0.173523 0.960081 O\n0.317458 0.826477 0.460083 O\n0.682538 0.173523 0.539921 O\n0.682542 0.826478 0.039919 O\n0.817463 0.326478 0.039921 O\n0.817457 0.673523 0.539918 O\n0.267450 0.054730 0.591730 O\n0.267450 0.945272 0.091734 O\n0.232551 0.445271 0.091730 O\n0.232550 0.554728 0.591734 O\n0.767450 0.554728 0.908269 O\n0.767448 0.445271 0.408272 O\n0.732550 0.054730 0.908271 O\n0.732549 0.945272 0.408268 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3113328570669314,
"density_atomic": 0.08899510731108858,
"volume": 314.6240377251758,
"volume_molar": 6.7668222916448535,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.1966473,
"energy_per_atom": -7.757023117857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.5326473,
"band_gap": 3.2011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.626000Z",
"spacegroup": 60
}
]
}