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=-is_theoretical&page=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=71",
"results": [
{
"id": "mp-1324916",
"created_at": "2022-09-04T14:42:24.307146Z",
"structure_string": "Ti4 Zn6 O14\n1.0\n2.627175 -9.178296 0.000000\n2.627175 9.178296 0.000000\n0.000000 0.000000 5.249916\nTi Zn O\n4 6 14\ndirect\n0.149971 0.356937 0.247867 Ti\n0.850029 0.643063 0.747867 Ti\n0.643063 0.850029 0.747867 Ti\n0.356937 0.149971 0.247867 Ti\n0.743373 0.743373 0.282025 Zn\n0.256627 0.256627 0.782025 Zn\n0.976454 0.580587 0.201395 Zn\n0.023546 0.419413 0.701395 Zn\n0.580587 0.976454 0.201395 Zn\n0.419413 0.023546 0.701395 Zn\n0.350976 0.941262 0.308739 O\n0.649024 0.058738 0.808739 O\n0.058738 0.649024 0.808739 O\n0.941262 0.350976 0.308739 O\n0.552316 0.295526 0.926571 O\n0.447684 0.704474 0.426571 O\n0.704474 0.447684 0.426571 O\n0.295526 0.552316 0.926571 O\n0.002666 0.844950 0.071031 O\n0.997334 0.155050 0.571031 O\n0.363220 0.363220 0.186768 O\n0.636780 0.636780 0.686768 O\n0.844950 0.002666 0.071031 O\n0.155050 0.997334 0.571031 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 5.298837531167229,
"density_atomic": 0.09479334073768524,
"volume": 253.1823418526146,
"volume_molar": 6.352915419095351,
"formula_full": "Ti4 Zn6 O14",
"formula_reduced": "Ti2Zn3O7",
"formula_anonymous": "A2B3C7",
"energy": -169.78772820999998,
"energy_per_atom": -7.074488675416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.16972821,
"band_gap": 2.2433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.366000Z",
"spacegroup": 36
},
{
"id": "mp-1221678",
"created_at": "2022-09-04T14:42:23.099067Z",
"structure_string": "Mn1 Cd4 S5\n1.0\n16.979214 -2.082410 0.000000\n16.979214 2.082410 0.000000\n16.723818 0.000000 3.597786\nMn Cd S\n1 4 5\ndirect\n0.400446 0.400446 0.400446 Mn\n0.001323 0.001323 0.001323 Cd\n0.600189 0.600189 0.600189 Cd\n0.199739 0.199739 0.199739 Cd\n0.798144 0.798144 0.798144 Cd\n0.950804 0.950804 0.950804 S\n0.550019 0.550019 0.550019 S\n0.149321 0.149321 0.149321 S\n0.747247 0.747247 0.747247 S\n0.352768 0.352768 0.352768 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"S"
],
"chemical_system": "Cd-Mn-S",
"density": 4.339711771322543,
"density_atomic": 0.039305276354478634,
"volume": 254.418768356034,
"volume_molar": 15.321456350258709,
"formula_full": "Mn1 Cd4 S5",
"formula_reduced": "MnCd4S5",
"formula_anonymous": "AB4C5",
"energy": -42.02971346,
"energy_per_atom": -4.202971346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.51471346,
"band_gap": 0.3116999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0017366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.279000Z",
"spacegroup": 160
},
{
"id": "mp-1022793",
"created_at": "2022-09-04T14:42:24.319803Z",
"structure_string": "Cs2 Y2 Mg12\n1.0\n5.458356 0.000000 0.000000\n0.000000 7.190178 0.000000\n0.000000 0.000000 11.887968\nCs Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.146920 Cs\n0.500000 0.000000 0.646920 Cs\n0.000000 0.500000 0.347129 Y\n0.000000 0.000000 0.847129 Y\n0.000000 0.217186 0.086453 Mg\n0.000000 0.782814 0.086453 Mg\n0.000000 0.500000 0.842577 Mg\n0.500000 0.234842 0.910780 Mg\n0.500000 0.765158 0.910780 Mg\n0.500000 0.500000 0.668907 Mg\n0.000000 0.717186 0.586453 Mg\n0.000000 0.282814 0.586453 Mg\n0.000000 0.000000 0.342577 Mg\n0.500000 0.734842 0.410780 Mg\n0.500000 0.265158 0.410780 Mg\n0.500000 0.000000 0.168907 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Y",
"Mg"
],
"chemical_system": "Cs-Mg-Y",
"density": 2.6169429907635116,
"density_atomic": 0.03429342454239509,
"volume": 466.56174510131154,
"volume_molar": 17.560628138945866,
"formula_full": "Cs2 Y2 Mg12",
"formula_reduced": "CsYMg6",
"formula_anonymous": "ABC6",
"energy": -29.51772622,
"energy_per_atom": -1.84485788875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.51772622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.520000Z",
"spacegroup": 38
},
{
"id": "mp-1206651",
"created_at": "2022-09-04T14:42:24.326204Z",
"structure_string": "La2 Co2 Si4\n1.0\n2.119273 -8.270524 0.000000\n2.119273 8.270524 0.000000\n0.000000 0.000000 4.122648\nLa Co Si\n2 2 4\ndirect\n0.607145 0.392855 0.250000 La\n0.392855 0.607145 0.750000 La\n0.817502 0.182498 0.250000 Co\n0.182498 0.817502 0.750000 Co\n0.956206 0.043794 0.250000 Si\n0.043794 0.956206 0.750000 Si\n0.249797 0.750203 0.250000 Si\n0.750203 0.249797 0.750000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Co",
"Si"
],
"chemical_system": "Co-La-Si",
"density": 5.837180894638951,
"density_atomic": 0.055355885771112515,
"volume": 144.51941087310362,
"volume_molar": 10.878952935376308,
"formula_full": "La2 Co2 Si4",
"formula_reduced": "LaCoSi2",
"formula_anonymous": "ABC2",
"energy": -51.36447982,
"energy_per_atom": -6.4205599775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.64847982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.677000Z",
"spacegroup": 63
},
{
"id": "mp-757078",
"created_at": "2022-09-04T14:42:23.110759Z",
"structure_string": "V4 Fe2 O12\n1.0\n6.886871 0.043867 -0.091746\n-0.662435 6.852911 0.091066\n-1.470649 1.325919 5.575673\nV Fe O\n4 2 12\ndirect\n0.208709 0.613437 0.757619 V\n0.386569 0.791317 0.257639 V\n0.613415 0.208655 0.742402 V\n0.791307 0.386592 0.242400 V\n0.087349 0.087250 0.750075 Fe\n0.912644 0.912690 0.249944 Fe\n0.039835 0.804989 0.643921 O\n0.095297 0.385391 0.776960 O\n0.195114 0.960217 0.143885 O\n0.368592 0.647778 0.553181 O\n0.385479 0.095287 0.722881 O\n0.352202 0.631372 0.053114 O\n0.647785 0.368664 0.946838 O\n0.614531 0.904676 0.277087 O\n0.631368 0.352233 0.446798 O\n0.804901 0.039770 0.856165 O\n0.904719 0.614610 0.223014 O\n0.960184 0.195071 0.356078 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 3.2207869206792257,
"density_atomic": 0.06880074987230277,
"volume": 261.6250554450176,
"volume_molar": 8.753016167959448,
"formula_full": "V4 Fe2 O12",
"formula_reduced": "V2FeO6",
"formula_anonymous": "AB2C6",
"energy": -152.18447033,
"energy_per_atom": -8.454692796111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.62847033,
"band_gap": 1.3356999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0053996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.069000Z",
"spacegroup": 15
},
{
"id": "mp-1179355",
"created_at": "2022-09-04T14:42:24.298754Z",
"structure_string": "Sr2 N4 O20\n1.0\n7.087851 5.094339 0.000000\n-7.087851 5.094339 0.000000\n0.000000 3.626614 5.751886\nSr N O\n2 4 20\ndirect\n0.205986 0.794014 0.250000 Sr\n0.794014 0.205986 0.750000 Sr\n0.825754 0.654184 0.653982 N\n0.345816 0.174246 0.846018 N\n0.174246 0.345816 0.346018 N\n0.654184 0.825754 0.153982 N\n0.920353 0.813758 0.486678 O\n0.186242 0.079647 0.013322 O\n0.079647 0.186242 0.513322 O\n0.813758 0.920353 0.986678 O\n0.899275 0.543870 0.646945 O\n0.456130 0.100725 0.853055 O\n0.100725 0.456130 0.353055 O\n0.543870 0.899275 0.146945 O\n0.677716 0.602516 0.813439 O\n0.397484 0.322284 0.686561 O\n0.322284 0.397484 0.186561 O\n0.602516 0.677716 0.313439 O\n0.292379 0.612572 0.720441 O\n0.387428 0.707621 0.779559 O\n0.707621 0.387428 0.279559 O\n0.612572 0.292379 0.220441 O\n0.090533 0.807628 0.854488 O\n0.192372 0.909467 0.645512 O\n0.909467 0.192372 0.145512 O\n0.807628 0.090533 0.354488 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"N",
"O"
],
"chemical_system": "N-O-Sr",
"density": 2.20373208709791,
"density_atomic": 0.06259370541369966,
"volume": 415.3772304764286,
"volume_molar": 9.621000578569289,
"formula_full": "Sr2 N4 O20",
"formula_reduced": "Sr(NO5)2",
"formula_anonymous": "AB2C10",
"energy": -156.19453473,
"energy_per_atom": -6.007482104999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.97453473,
"band_gap": 0.8941999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9981262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.839000Z",
"spacegroup": 15
},
{
"id": "mp-1224486",
"created_at": "2022-09-04T14:42:24.311247Z",
"structure_string": "K6 Mn8 P10 H6 O40\n1.0\n5.304836 6.357779 0.000000\n-5.304836 6.357779 0.000000\n0.000000 3.273999 13.459662\nK Mn P H O\n6 8 10 6 40\ndirect\n0.000337 0.999445 0.748209 K\n0.999445 0.000337 0.248209 K\n0.691262 0.838637 0.584406 K\n0.167153 0.312306 0.914747 K\n0.312306 0.167153 0.414747 K\n0.838637 0.691262 0.084406 K\n0.041478 0.477666 0.666756 Mn\n0.521523 0.956681 0.833011 Mn\n0.956681 0.521523 0.333011 Mn\n0.477666 0.041478 0.166756 Mn\n0.502087 0.498644 0.500276 Mn\n0.498644 0.502087 0.000276 Mn\n0.355647 0.645499 0.248875 Mn\n0.645499 0.355647 0.748875 Mn\n0.376866 0.623067 0.749809 P\n0.623067 0.376866 0.249809 P\n0.145633 0.730321 0.463620 P\n0.266254 0.858169 0.036789 P\n0.858169 0.266254 0.536789 P\n0.730321 0.145633 0.963620 P\n0.340596 0.207521 0.657878 P\n0.792334 0.659635 0.842384 P\n0.659635 0.792334 0.342384 P\n0.207521 0.340596 0.157878 P\n0.349828 0.936862 0.668157 H\n0.063108 0.650606 0.831742 H\n0.650606 0.063108 0.331742 H\n0.936862 0.349828 0.168157 H\n0.014062 0.989674 0.494707 H\n0.989674 0.014062 0.994707 H\n0.343775 0.344983 0.565512 O\n0.655014 0.657072 0.934902 O\n0.657072 0.655014 0.434902 O\n0.344983 0.343775 0.065512 O\n0.138559 0.670958 0.363938 O\n0.332984 0.861809 0.135407 O\n0.861809 0.332984 0.635407 O\n0.670958 0.138559 0.863938 O\n0.492998 0.172239 0.712259 O\n0.827528 0.507110 0.788297 O\n0.507110 0.827528 0.288297 O\n0.172239 0.492998 0.212259 O\n0.330864 0.042872 0.615077 O\n0.957176 0.669592 0.884915 O\n0.669592 0.957176 0.384915 O\n0.042872 0.330864 0.115077 O\n0.109348 0.925949 0.442322 O\n0.074682 0.899501 0.057025 O\n0.899501 0.074682 0.557025 O\n0.925949 0.109348 0.942322 O\n0.192247 0.612192 0.744319 O\n0.387546 0.807637 0.755526 O\n0.807637 0.387546 0.255526 O\n0.612192 0.192247 0.244319 O\n0.323821 0.683416 0.489162 O\n0.313484 0.677974 0.011590 O\n0.677974 0.313484 0.511590 O\n0.683416 0.323821 0.989162 O\n0.178726 0.251249 0.728403 O\n0.748398 0.821370 0.771822 O\n0.821370 0.748398 0.271822 O\n0.251249 0.178726 0.228403 O\n0.499903 0.564263 0.658471 O\n0.436253 0.500041 0.841093 O\n0.500041 0.436253 0.341093 O\n0.564263 0.499903 0.158471 O\n0.014509 0.667374 0.548379 O\n0.338253 0.986026 0.951914 O\n0.986026 0.338253 0.451914 O\n0.667374 0.014509 0.048379 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.980963368057032,
"density_atomic": 0.07710037683178561,
"volume": 907.907365391003,
"volume_molar": 7.8107799306076755,
"formula_full": "K6 Mn8 P10 H6 O40",
"formula_reduced": "K3Mn4P5H3O20",
"formula_anonymous": "A3B3C4D5E20",
"energy": -522.91835391,
"energy_per_atom": -7.470262198714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.09435391,
"band_gap": 0.8538000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0018521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.582000Z",
"spacegroup": 9
},
{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-1044749",
"created_at": "2022-09-04T14:42:24.323202Z",
"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n5.241257 0.000000 0.000000\n0.000000 5.416260 0.000000\n0.000000 0.000000 7.491200\nPr Mg Ni O\n2 2 4 12\ndirect\n0.010199 0.703484 0.000000 Pr\n0.510199 0.296516 0.500000 Pr\n0.473025 0.187453 0.000000 Mg\n0.973025 0.812547 0.500000 Mg\n0.998750 0.249531 0.751336 Ni\n0.998750 0.249531 0.248664 Ni\n0.498750 0.750469 0.251336 Ni\n0.498750 0.750469 0.748664 Ni\n0.075169 0.198409 0.500000 O\n0.228305 0.982140 0.805799 O\n0.228305 0.982140 0.194201 O\n0.308781 0.446345 0.192794 O\n0.308781 0.446345 0.807206 O\n0.370267 0.731906 0.500000 O\n0.575169 0.801591 0.000000 O\n0.728305 0.017860 0.694201 O\n0.728305 0.017860 0.305799 O\n0.808781 0.553655 0.692794 O\n0.808781 0.553655 0.307206 O\n0.870267 0.268094 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Pr",
"density": 5.912465109531115,
"density_atomic": 0.09404671799886279,
"volume": 212.6602652975284,
"volume_molar": 6.4033502584032975,
"formula_full": "Pr2 Mg2 Ni4 O12",
"formula_reduced": "PrMg(NiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -134.37762797,
"energy_per_atom": -6.7188813985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.96962797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.613000Z",
"spacegroup": 31
},
{
"id": "mp-1041988",
"created_at": "2022-09-04T14:42:24.330676Z",
"structure_string": "Co4 O8\n1.0\n-2.860220 2.901656 3.751370\n2.860220 -2.901656 3.751370\n2.860220 2.901656 -3.751370\nCo O\n4 8\ndirect\n0.612627 0.862627 0.750000 Co\n0.387373 0.137373 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.244652 0.233957 0.489305 O\n0.215747 0.252688 0.963058 O\n0.244652 0.755346 0.010695 O\n0.789630 0.252688 0.536942 O\n0.210370 0.747312 0.463058 O\n0.784253 0.747312 0.036942 O\n0.755348 0.244654 0.989305 O\n0.755348 0.766043 0.510695 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.849875080277291,
"density_atomic": 0.09635760354297516,
"volume": 124.53609843719329,
"volume_molar": 6.249782620749951,
"formula_full": "Co4 O8",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -77.94080248,
"energy_per_atom": -6.495066873333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.89280248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9979133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.394000Z",
"spacegroup": 74
},
{
"id": "mp-1213947",
"created_at": "2022-09-04T14:42:24.330812Z",
"structure_string": "Cd12 Ga20 O48\n1.0\n-6.234129 6.234129 6.234129\n6.234129 -6.234129 6.234129\n6.234129 6.234129 -6.234129\nCd Ga O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.477008 0.380876 0.299196 O\n0.522992 0.619124 0.700804 O\n0.581680 0.177812 0.200804 O\n0.918320 0.119124 0.596132 O\n0.299196 0.477008 0.380876 O\n0.322187 0.918320 0.299196 O\n0.418320 0.822187 0.799196 O\n0.081680 0.880876 0.403868 O\n0.700804 0.522992 0.619124 O\n0.677812 0.081680 0.700804 O\n0.022992 0.322187 0.903868 O\n0.200804 0.581680 0.177812 O\n0.119124 0.022992 0.200804 O\n0.977008 0.677812 0.096132 O\n0.799196 0.418320 0.822187 O\n0.880876 0.977008 0.799196 O\n0.596132 0.918320 0.119124 O\n0.177812 0.477008 0.596132 O\n0.403868 0.081680 0.880876 O\n0.822187 0.522992 0.403868 O\n0.903868 0.022992 0.322187 O\n0.380876 0.581680 0.903868 O\n0.096132 0.977008 0.677813 O\n0.619124 0.418320 0.096132 O\n0.380876 0.299196 0.477008 O\n0.581680 0.903868 0.380876 O\n0.619124 0.700804 0.522992 O\n0.418320 0.096132 0.619124 O\n0.119124 0.596132 0.918320 O\n0.022992 0.200804 0.119124 O\n0.880876 0.403868 0.081680 O\n0.977008 0.799196 0.880876 O\n0.322187 0.903868 0.022992 O\n0.918320 0.299196 0.322187 O\n0.677812 0.096132 0.977008 O\n0.081680 0.700804 0.677813 O\n0.177812 0.200804 0.581680 O\n0.477008 0.596132 0.177813 O\n0.822187 0.799196 0.418320 O\n0.522992 0.403868 0.822187 O\n0.299196 0.322187 0.918320 O\n0.700804 0.677812 0.081680 O\n0.200804 0.119124 0.022992 O\n0.799196 0.880876 0.977008 O\n0.903868 0.380876 0.581680 O\n0.096132 0.619124 0.418320 O\n0.596132 0.177812 0.477008 O\n0.403868 0.822187 0.522992 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"O"
],
"chemical_system": "Cd-Ga-O",
"density": 6.0164111211071045,
"density_atomic": 0.08254725607161864,
"volume": 969.1418444071766,
"volume_molar": 7.295385754282546,
"formula_full": "Cd12 Ga20 O48",
"formula_reduced": "Cd3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -448.62359861,
"energy_per_atom": -5.607794982625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.64759861,
"band_gap": 9.9999999999989e-05,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9499646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.019000Z",
"spacegroup": 230
},
{
"id": "mp-1207206",
"created_at": "2022-09-04T14:42:27.817182Z",
"structure_string": "Co2 Mo2 P4\n1.0\n1.650219 -2.858262 0.000000\n1.650219 2.858262 0.000000\n0.000000 0.000000 11.338717\nCo Mo P\n2 2 4\ndirect\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666667 0.141743 P\n0.666667 0.333333 0.858257 P\n0.666667 0.333333 0.641743 P\n0.333333 0.666667 0.358257 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Co",
"Mo",
"P"
],
"chemical_system": "Co-Mo-P",
"density": 6.731972653531332,
"density_atomic": 0.07479153673694156,
"volume": 106.9639741209995,
"volume_molar": 8.051901355070703,
"formula_full": "Co2 Mo2 P4",
"formula_reduced": "CoMoP2",
"formula_anonymous": "ABC2",
"energy": -61.48211461,
"energy_per_atom": -7.68526432625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.48211461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.536000Z",
"spacegroup": 194
}
]
}