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=energy_above_hull&page=12",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10",
"results": [
{
"id": "mp-1520741",
"created_at": "2022-09-04T14:42:44.713113Z",
"structure_string": "Sr1 Sm1 Hf1 Ti1 O6\n1.0\n0.000000 -4.028120 -4.028120\n4.028120 0.000000 -4.028120\n4.028120 -4.028120 0.000000\nSr Sm Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745458 0.254542 0.254542 O\n0.254542 0.745458 0.745458 O\n0.745458 0.254542 0.745458 O\n0.254542 0.745458 0.254542 O\n0.745458 0.745458 0.254542 O\n0.254542 0.254542 0.745458 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sm-Sr-Ti",
"density": 7.118007025613072,
"density_atomic": 0.07650024120233472,
"volume": 130.7185420965027,
"volume_molar": 7.872054604471248,
"formula_full": "Sr1 Sm1 Hf1 Ti1 O6",
"formula_reduced": "SrSmHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.41665145,
"energy_per_atom": -8.941665145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29465145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0499729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.849000Z",
"spacegroup": 216
},
{
"id": "mp-37949",
"created_at": "2022-09-04T14:42:44.715418Z",
"structure_string": "Nd2 Si2 Ag2\n1.0\n2.228118 -3.859214 0.000000\n2.228118 3.859214 0.000000\n0.000000 0.000000 7.860274\nNd Si Ag\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ag"
],
"chemical_system": "Ag-Nd-Si",
"density": 6.883920236782443,
"density_atomic": 0.04438605231362511,
"volume": 135.17759943157168,
"volume_molar": 13.567642189597011,
"formula_full": "Nd2 Si2 Ag2",
"formula_reduced": "NdSiAg",
"formula_anonymous": "ABC",
"energy": -29.11357267,
"energy_per_atom": -4.852262111666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25557267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.120000Z",
"spacegroup": 194
},
{
"id": "mp-725918",
"created_at": "2022-09-04T14:42:44.716782Z",
"structure_string": "S4 N4 O16\n1.0\n8.480069 0.000000 0.000000\n0.000000 6.467618 0.000000\n0.000000 5.600657 8.086760\nS N O\n4 4 16\ndirect\n0.163037 0.563136 0.657701 S\n0.336963 0.563136 0.157701 S\n0.836963 0.436864 0.342299 S\n0.663037 0.436864 0.842299 S\n0.370868 0.106047 0.642444 N\n0.129132 0.106047 0.142444 N\n0.629132 0.893953 0.357556 N\n0.870868 0.893953 0.857556 N\n0.984178 0.570087 0.527478 O\n0.515822 0.570087 0.027478 O\n0.015822 0.429913 0.472522 O\n0.484178 0.429913 0.972522 O\n0.287682 0.653619 0.536936 O\n0.212318 0.653619 0.036936 O\n0.712318 0.346381 0.463064 O\n0.787682 0.346381 0.963064 O\n0.094767 0.733508 0.691209 O\n0.405233 0.733508 0.191209 O\n0.905233 0.266492 0.308791 O\n0.594767 0.266492 0.808791 O\n0.163975 0.297322 0.790601 O\n0.336025 0.297322 0.290601 O\n0.836025 0.702678 0.209399 O\n0.663975 0.702678 0.709399 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 1.6483786923772374,
"density_atomic": 0.054111919570911826,
"volume": 443.5252009226695,
"volume_molar": 11.129046627348323,
"formula_full": "S4 N4 O16",
"formula_reduced": "SNO4",
"formula_anonymous": "ABC4",
"energy": -124.79908389,
"energy_per_atom": -5.19996182875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.22308389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.116000Z",
"spacegroup": 14
},
{
"id": "mp-556485",
"created_at": "2022-09-04T14:42:44.721491Z",
"structure_string": "Zn12 S12\n1.0\n1.916692 -3.319807 0.000000\n1.916692 3.319807 0.000000\n0.000000 0.000000 38.926908\nZn S\n12 12\ndirect\n0.000000 0.000000 0.821092 Zn\n0.333333 0.666667 0.656691 Zn\n0.333333 0.666667 0.250550 Zn\n0.000000 0.000000 0.332918 Zn\n0.000000 0.000000 0.576406 Zn\n0.000000 0.000000 0.168082 Zn\n0.666667 0.333333 0.414663 Zn\n0.666667 0.333333 0.085899 Zn\n0.666667 0.333333 0.736703 Zn\n0.333333 0.666667 0.867340 Zn\n0.333333 0.666667 0.495768 Zn\n0.333333 0.666667 0.004036 Zn\n0.000000 0.000000 0.229501 S\n0.666667 0.333333 0.475563 S\n0.333333 0.666667 0.717069 S\n0.000000 0.000000 0.636966 S\n0.000000 0.000000 0.984688 S\n0.666667 0.333333 0.147259 S\n0.333333 0.666667 0.312046 S\n0.333333 0.666667 0.923636 S\n0.333333 0.666667 0.065584 S\n0.000000 0.000000 0.394088 S\n0.333333 0.666667 0.556402 S\n0.666667 0.333333 0.797048 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9207943263890743,
"density_atomic": 0.04844691986105842,
"volume": 495.3875307001958,
"volume_molar": 12.43038933593917,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -85.21522756,
"energy_per_atom": -3.5506344816666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.17922756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.789821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.023000Z",
"spacegroup": 156
},
{
"id": "mp-1102778",
"created_at": "2022-09-04T14:42:44.724160Z",
"structure_string": "Dy2 In8 Co1\n1.0\n4.671651 0.000000 0.000000\n0.000000 4.671651 0.000000\n0.000000 0.000000 11.865708\nDy In Co\n2 8 1\ndirect\n0.000000 0.000000 0.691897 Dy\n0.000000 0.000000 0.308103 Dy\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.693296 In\n0.500000 0.500000 0.306704 In\n0.500000 0.000000 0.879266 In\n0.000000 0.500000 0.879266 In\n0.500000 0.000000 0.120734 In\n0.000000 0.500000 0.120734 In\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Dy",
"In",
"Co"
],
"chemical_system": "Co-Dy-In",
"density": 8.35189040634677,
"density_atomic": 0.04247743133970548,
"volume": 258.9610447964594,
"volume_molar": 14.177271482917675,
"formula_full": "Dy2 In8 Co1",
"formula_reduced": "Dy2In8Co",
"formula_anonymous": "AB2C8",
"energy": -41.48814442,
"energy_per_atom": -3.7716494927272723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.48814442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0605928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.468000Z",
"spacegroup": 123
},
{
"id": "mp-570529",
"created_at": "2022-09-04T14:42:44.726854Z",
"structure_string": "Eu2 B4 Rh5\n1.0\n0.000000 5.003286 5.657942\n2.770220 0.000000 5.657942\n2.770220 5.003286 0.000000\nEu B Rh\n2 4 5\ndirect\n0.856464 0.856464 0.143536 Eu\n0.143536 0.143536 0.856464 Eu\n0.208764 0.532195 0.467805 B\n0.791236 0.467805 0.532195 B\n0.532195 0.208764 0.791236 B\n0.467805 0.791236 0.208764 B\n0.500000 0.500000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Eu",
"B",
"Rh"
],
"chemical_system": "B-Eu-Rh",
"density": 9.12319299715527,
"density_atomic": 0.07013496894375822,
"volume": 156.84044871854135,
"volume_molar": 8.586502354951069,
"formula_full": "Eu2 B4 Rh5",
"formula_reduced": "Eu2B4Rh5",
"formula_anonymous": "A2B4C5",
"energy": -91.09833769,
"energy_per_atom": -8.281667062727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.09833769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2546121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.812000Z",
"spacegroup": 69
},
{
"id": "mp-776443",
"created_at": "2022-09-04T14:42:44.727150Z",
"structure_string": "Y4 Nb8 N4 O20\n1.0\n15.025916 0.000000 0.000000\n0.000000 5.295265 0.000000\n0.000000 0.034034 5.938561\nY Nb N O\n4 8 4 20\ndirect\n0.249689 0.257435 0.699678 Y\n0.248077 0.757527 0.292542 Y\n0.751923 0.757527 0.792542 Y\n0.750311 0.257435 0.199678 Y\n0.087696 0.743318 0.826670 Nb\n0.081967 0.224347 0.175992 Nb\n0.918033 0.224347 0.675992 Nb\n0.912304 0.743318 0.326670 Nb\n0.586954 0.275848 0.685125 Nb\n0.581383 0.775065 0.314811 Nb\n0.418617 0.775065 0.814811 Nb\n0.413046 0.275848 0.185125 Nb\n0.151601 0.032350 0.923672 N\n0.848399 0.032350 0.423672 N\n0.668489 0.395396 0.883808 N\n0.331511 0.395396 0.383808 N\n0.163623 0.104178 0.393553 O\n0.168311 0.606283 0.613975 O\n0.149734 0.534352 0.090868 O\n0.006271 0.396334 0.872973 O\n0.004330 0.902120 0.133602 O\n0.993729 0.396334 0.372972 O\n0.995670 0.902120 0.633602 O\n0.850266 0.534352 0.590868 O\n0.836377 0.104178 0.893553 O\n0.831689 0.606283 0.113975 O\n0.667113 0.896418 0.113784 O\n0.649234 0.957437 0.581657 O\n0.647848 0.463348 0.407795 O\n0.505845 0.598258 0.628732 O\n0.504461 0.079985 0.360763 O\n0.495539 0.079985 0.860763 O\n0.494155 0.598258 0.128732 O\n0.352152 0.463348 0.907795 O\n0.350766 0.957437 0.081657 O\n0.332887 0.896418 0.613784 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Y",
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Y",
"density": 5.183207878848391,
"density_atomic": 0.07618906135893333,
"volume": 472.50877432917633,
"volume_molar": 7.904206525959374,
"formula_full": "Y4 Nb8 N4 O20",
"formula_reduced": "YNb2NO5",
"formula_anonymous": "ABC2D5",
"energy": -344.86239653,
"energy_per_atom": -9.579511014722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.67839653,
"band_gap": 2.3638000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.524000Z",
"spacegroup": 7
},
{
"id": "mp-19986",
"created_at": "2022-09-04T14:42:44.711566Z",
"structure_string": "Dy4 Ge4 Ru4\n1.0\n4.434612 0.000000 0.000000\n0.000000 7.052622 0.000000\n0.000000 0.000000 7.252422\nDy Ge Ru\n4 4 4\ndirect\n0.250000 0.985563 0.808252 Dy\n0.750000 0.014437 0.191748 Dy\n0.250000 0.485563 0.691748 Dy\n0.750000 0.514437 0.308252 Dy\n0.250000 0.297470 0.106260 Ge\n0.750000 0.702530 0.893740 Ge\n0.250000 0.797470 0.393740 Ge\n0.750000 0.202530 0.606260 Ge\n0.750000 0.845014 0.564125 Ru\n0.250000 0.154986 0.435875 Ru\n0.750000 0.345014 0.935875 Ru\n0.250000 0.654986 0.064125 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Ru"
],
"chemical_system": "Dy-Ge-Ru",
"density": 9.845333078560667,
"density_atomic": 0.05290441835340932,
"volume": 226.8241552121078,
"volume_molar": 11.383058253795005,
"formula_full": "Dy4 Ge4 Ru4",
"formula_reduced": "DyGeRu",
"formula_anonymous": "ABC",
"energy": -82.67117733,
"energy_per_atom": -6.8892647775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.67117733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.467000Z",
"spacegroup": 62
},
{
"id": "mp-673814",
"created_at": "2022-09-04T14:42:44.769319Z",
"structure_string": "La6 U4 O20\n1.0\n6.850993 0.000000 0.000000\n-2.298404 7.458049 0.000000\n-1.182284 -2.213168 8.361940\nLa U O\n6 4 20\ndirect\n0.608298 0.701140 0.700568 La\n0.391702 0.298860 0.299432 La\n0.198992 0.896817 0.896252 La\n0.000000 0.500000 0.500000 La\n0.801008 0.103183 0.103748 La\n0.000000 0.000000 0.500000 La\n0.402631 0.802873 0.302176 U\n0.199553 0.403094 0.902857 U\n0.800447 0.596906 0.097143 U\n0.597369 0.197127 0.697824 U\n0.440717 0.534471 0.132326 O\n0.558672 0.997354 0.835842 O\n0.276873 0.154353 0.748473 O\n0.361716 0.601214 0.435296 O\n0.058085 0.729594 0.323921 O\n0.441328 0.002646 0.164158 O\n0.150310 0.194151 0.028196 O\n0.559283 0.465529 0.867674 O\n0.853564 0.344448 0.947585 O\n0.254147 0.599777 0.766987 O\n0.952351 0.771618 0.653333 O\n0.361262 0.061185 0.457026 O\n0.638738 0.938815 0.542974 O\n0.047649 0.228382 0.346667 O\n0.745853 0.400223 0.233013 O\n0.146436 0.655552 0.052415 O\n0.849690 0.805849 0.971804 O\n0.941915 0.270406 0.676079 O\n0.638284 0.398786 0.564704 O\n0.723127 0.845647 0.251527 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"La",
"U",
"O"
],
"chemical_system": "La-O-U",
"density": 8.183254546829437,
"density_atomic": 0.07021589752895648,
"volume": 427.2536712591083,
"volume_molar": 8.576605828497055,
"formula_full": "La6 U4 O20",
"formula_reduced": "La3U2O10",
"formula_anonymous": "A2B3C10",
"energy": -291.09662494,
"energy_per_atom": -9.703220831333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.35662494,
"band_gap": 1.7558000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.392000Z",
"spacegroup": 2
},
{
"id": "mp-555325",
"created_at": "2022-09-04T14:42:44.777582Z",
"structure_string": "Rb4 Na4 Mo12 O40\n1.0\n7.722395 0.000000 0.000000\n0.000000 7.828975 0.000000\n0.000000 0.000000 15.833120\nRb Na Mo O\n4 4 12 40\ndirect\n0.750000 0.140994 0.145763 Rb\n0.250000 0.859006 0.854237 Rb\n0.750000 0.640994 0.354237 Rb\n0.250000 0.359006 0.645763 Rb\n0.750000 0.062325 0.776582 Na\n0.250000 0.437675 0.276582 Na\n0.750000 0.562325 0.723418 Na\n0.250000 0.937675 0.223418 Na\n0.000676 0.110329 0.398537 Mo\n0.750000 0.737507 0.944014 Mo\n0.500676 0.889671 0.601463 Mo\n0.250000 0.762493 0.444014 Mo\n0.499324 0.110329 0.398537 Mo\n0.250000 0.262493 0.055986 Mo\n0.999324 0.889671 0.601463 Mo\n0.750000 0.237507 0.555986 Mo\n0.999324 0.389671 0.898537 Mo\n0.000676 0.610329 0.101463 Mo\n0.499324 0.610329 0.101463 Mo\n0.500676 0.389671 0.898537 Mo\n0.986156 0.655725 0.964010 O\n0.513844 0.655725 0.964010 O\n0.466976 0.496039 0.802353 O\n0.471012 0.822748 0.131130 O\n0.750000 0.441270 0.911512 O\n0.033024 0.996039 0.697647 O\n0.486156 0.844275 0.464010 O\n0.750000 0.278987 0.666227 O\n0.750000 0.437328 0.509457 O\n0.033024 0.496039 0.802353 O\n0.750000 0.614275 0.073217 O\n0.750000 0.941270 0.588488 O\n0.533024 0.003961 0.302353 O\n0.028988 0.322748 0.368870 O\n0.971012 0.177252 0.868870 O\n0.750000 0.937328 0.990543 O\n0.533024 0.503961 0.197647 O\n0.513844 0.155725 0.535990 O\n0.028988 0.822748 0.131130 O\n0.966976 0.003961 0.302353 O\n0.528988 0.177252 0.868870 O\n0.250000 0.558730 0.088488 O\n0.486156 0.344275 0.035990 O\n0.013844 0.344275 0.035990 O\n0.250000 0.062672 0.009457 O\n0.250000 0.721013 0.333773 O\n0.250000 0.221013 0.166227 O\n0.966976 0.503961 0.197647 O\n0.750000 0.778987 0.833773 O\n0.986156 0.155725 0.535990 O\n0.250000 0.058730 0.411512 O\n0.471012 0.322748 0.368870 O\n0.013844 0.844275 0.464010 O\n0.750000 0.114275 0.426783 O\n0.250000 0.885725 0.573217 O\n0.250000 0.385725 0.926783 O\n0.250000 0.562672 0.490543 O\n0.528988 0.677252 0.631130 O\n0.971012 0.677252 0.631130 O\n0.466976 0.996039 0.697647 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Rb",
"density": 3.859868695942001,
"density_atomic": 0.06267983273044016,
"volume": 957.2456942895014,
"volume_molar": 9.60778052152551,
"formula_full": "Rb4 Na4 Mo12 O40",
"formula_reduced": "RbNaMo3O10",
"formula_anonymous": "ABC3D10",
"energy": -461.7519205,
"energy_per_atom": -7.695865341666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.8479205,
"band_gap": 2.9355,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.424000Z",
"spacegroup": 62
},
{
"id": "mp-556779",
"created_at": "2022-09-04T14:42:45.145550Z",
"structure_string": "Ba4 Mo4 Se4 O24\n1.0\n10.351124 0.000000 0.000000\n0.000000 6.375190 0.000000\n0.000000 0.719806 8.534512\nBa Mo Se O\n4 4 4 24\ndirect\n0.308609 0.264566 0.011673 Ba\n0.191391 0.264566 0.511673 Ba\n0.808609 0.735434 0.488327 Ba\n0.691391 0.735434 0.988327 Ba\n0.079390 0.772953 0.769527 Mo\n0.920610 0.227047 0.230473 Mo\n0.579390 0.227047 0.730473 Mo\n0.420610 0.772953 0.269527 Mo\n0.101706 0.707889 0.177219 Se\n0.601706 0.292111 0.322781 Se\n0.898294 0.292111 0.822781 Se\n0.398294 0.707889 0.677219 Se\n0.412294 0.819030 0.060687 O\n0.153350 0.009257 0.825917 O\n0.614460 0.392305 0.503315 O\n0.885540 0.392305 0.003315 O\n0.088653 0.184849 0.196467 O\n0.981795 0.558721 0.274731 O\n0.587706 0.180970 0.939313 O\n0.588653 0.815151 0.303533 O\n0.738795 0.416165 0.239841 O\n0.653350 0.990743 0.674083 O\n0.261205 0.583835 0.760159 O\n0.761205 0.416165 0.739841 O\n0.385540 0.607695 0.496685 O\n0.346650 0.009257 0.325917 O\n0.238795 0.583835 0.260159 O\n0.911347 0.815151 0.803533 O\n0.114460 0.607695 0.996685 O\n0.481795 0.441279 0.225269 O\n0.087706 0.819030 0.560687 O\n0.518205 0.558721 0.774731 O\n0.411347 0.184849 0.696467 O\n0.912294 0.180970 0.439313 O\n0.018205 0.441279 0.725269 O\n0.846650 0.990743 0.174083 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Mo",
"Se",
"O"
],
"chemical_system": "Ba-Mo-O-Se",
"density": 4.814460713423031,
"density_atomic": 0.06392094156966187,
"volume": 563.1957088862143,
"volume_molar": 9.421232873168792,
"formula_full": "Ba4 Mo4 Se4 O24",
"formula_reduced": "BaMoSeO6",
"formula_anonymous": "ABCD6",
"energy": -261.50574904,
"energy_per_atom": -7.264048584444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.20974904,
"band_gap": 2.9241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.739000Z",
"spacegroup": 14
},
{
"id": "mp-32742",
"created_at": "2022-09-04T14:42:44.335267Z",
"structure_string": "U16 N25\n1.0\n5.328164 -7.544750 0.000000\n5.328164 7.544750 0.000000\n-5.355300 0.000000 7.525513\nU N\n16 25\ndirect\n0.227334 0.749068 0.978632 U\n0.249755 0.021943 0.769102 U\n0.020834 0.020834 0.020834 U\n0.478207 0.731227 0.751757 U\n0.751757 0.478207 0.731227 U\n0.978632 0.227334 0.749068 U\n0.273582 0.250927 0.506254 U\n0.499098 0.995536 0.500385 U\n0.731227 0.751757 0.478207 U\n0.021943 0.769102 0.249755 U\n0.250927 0.506254 0.273582 U\n0.506254 0.273582 0.250927 U\n0.995536 0.500385 0.499098 U\n0.749068 0.978632 0.227334 U\n0.769102 0.249755 0.021943 U\n0.500385 0.499098 0.995536 U\n0.975482 0.739732 0.977200 N\n0.236462 0.265742 0.759541 N\n0.999448 0.472321 0.735176 N\n0.531612 0.505049 0.761258 N\n0.522866 0.264536 0.994109 N\n0.731494 0.232697 0.762760 N\n0.977200 0.975482 0.739732 N\n0.739732 0.977200 0.975482 N\n0.759541 0.236462 0.265742 N\n0.735176 0.999448 0.472321 N\n0.512876 0.230702 0.480137 N\n0.230702 0.480137 0.512876 N\n0.761258 0.531612 0.505049 N\n0.505049 0.761258 0.531612 N\n0.264536 0.994109 0.522866 N\n0.232697 0.762760 0.731494 N\n0.015067 0.019718 0.268985 N\n0.268985 0.015067 0.019718 N\n0.265742 0.759541 0.236462 N\n0.472321 0.735176 0.999448 N\n0.480137 0.512876 0.230702 N\n0.267388 0.267388 0.267388 N\n0.994109 0.522866 0.264536 N\n0.762760 0.731494 0.232697 N\n0.019718 0.268985 0.015067 N\n",
"nsites": 41,
"nelements": 2,
"elements": [
"U",
"N"
],
"chemical_system": "N-U",
"density": 11.413289736354198,
"density_atomic": 0.06776341946079162,
"volume": 605.0462082085878,
"volume_molar": 8.887008371064349,
"formula_full": "U16 N25",
"formula_reduced": "U16N25",
"formula_anonymous": "A16B25",
"energy": -455.59057611,
"energy_per_atom": -11.11196527097561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.56557611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9986615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.187000Z",
"spacegroup": 146
}
]
}