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_stable&page=10377",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10375",
"results": [
{
"id": "mp-720222",
"created_at": "2022-09-04T14:40:09.722737Z",
"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n7.828680 0.000000 0.000000\n2.622961 7.402703 0.000000\n0.025454 0.018861 12.815827\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.194873 0.805242 0.821361 Na\n0.704032 0.297701 0.294374 Na\n0.182303 0.812194 0.173243 Na\n0.101300 0.503878 0.498704 Na\n0.003408 0.374940 0.001714 Na\n0.629621 0.995174 0.001039 Na\n0.678892 0.328834 0.699547 Ca\n0.495951 0.860251 0.500412 Ca\n0.628621 0.628015 0.874713 Al\n0.375365 0.369518 0.873762 Al\n0.116963 0.130490 0.629412 Al\n0.498686 0.997670 0.248585 Al\n0.871283 0.878943 0.630024 Al\n0.003124 0.499235 0.249767 Al\n0.007676 0.505076 0.750014 Si\n0.124703 0.119052 0.377243 Si\n0.493483 0.993871 0.749704 Si\n0.877294 0.872586 0.378014 Si\n0.628082 0.621157 0.123209 Si\n0.380484 0.372164 0.122770 Si\n0.509525 0.500285 0.503668 S\n0.990130 0.010340 0.995639 S\n0.553880 0.861093 0.849733 O\n0.005408 0.701914 0.707830 O\n0.805424 0.511985 0.788244 O\n0.412692 0.606514 0.596856 O\n0.700272 0.503889 0.509250 O\n0.062644 0.362524 0.652124 O\n0.465914 0.534711 0.838804 O\n0.055935 0.333723 0.349955 O\n0.491246 0.209240 0.201725 O\n0.657710 0.939661 0.353574 O\n0.198195 0.083348 0.498272 O\n0.142347 0.442114 0.849447 O\n0.508391 0.312554 0.509580 O\n0.293963 0.996593 0.306154 O\n0.885558 0.113414 0.904583 O\n0.903607 0.096112 0.095368 O\n0.181493 0.009860 0.991309 O\n0.550873 0.836491 0.149641 O\n0.492259 0.194734 0.784720 O\n0.948556 0.047929 0.359547 O\n0.920533 0.076882 0.649692 O\n0.634102 0.928636 0.649331 O\n0.701463 0.593331 0.004135 O\n0.991125 0.818996 0.992176 O\n0.900690 0.806042 0.498854 O\n0.298606 0.993762 0.704519 O\n0.421649 0.598557 0.407632 O\n0.995552 0.708169 0.303651 O\n0.456817 0.543607 0.141795 O\n0.164486 0.450155 0.149615 O\n0.791221 0.509103 0.201080 O\n0.411590 0.297739 0.003881 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"S",
"O"
],
"chemical_system": "Al-Ca-Na-O-S-Si",
"density": 2.514343600672258,
"density_atomic": 0.07270566590062325,
"volume": 742.7206577518892,
"volume_molar": 8.282904345077151,
"formula_full": "Na6 Ca2 Al6 Si6 S2 O32",
"formula_reduced": "Na3CaAl3Si3SO16",
"formula_anonymous": "ABC3D3E3F16",
"energy": -396.35423588,
"energy_per_atom": -7.339893257037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.37023588,
"band_gap": 3.7823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.818000Z",
"spacegroup": 1
},
{
"id": "mp-1178259",
"created_at": "2022-09-04T14:40:10.011605Z",
"structure_string": "Fe4 Co12 O32\n1.0\n8.038677 0.000000 0.000000\n0.047292 8.111378 0.000000\n0.002084 0.040296 8.158413\nFe Co O\n4 12 32\ndirect\n0.126442 0.876495 0.376286 Fe\n0.376212 0.126444 0.875055 Fe\n0.626578 0.626103 0.622305 Fe\n0.876492 0.375369 0.126633 Fe\n0.120262 0.127504 0.626455 Co\n0.124449 0.379629 0.871544 Co\n0.128214 0.626872 0.118869 Co\n0.369873 0.373934 0.617384 Co\n0.374938 0.617368 0.367773 Co\n0.375994 0.870500 0.123154 Co\n0.617528 0.368034 0.376107 Co\n0.626535 0.120078 0.129677 Co\n0.631476 0.875344 0.879815 Co\n0.868913 0.122939 0.379278 Co\n0.875144 0.882104 0.634410 Co\n0.879807 0.632889 0.876228 Co\n0.108130 0.114103 0.394953 O\n0.107243 0.900117 0.626163 O\n0.115832 0.609585 0.885278 O\n0.136047 0.144614 0.858962 O\n0.114375 0.392457 0.107760 O\n0.136992 0.359938 0.637096 O\n0.138996 0.640100 0.354345 O\n0.148884 0.856265 0.120573 O\n0.359379 0.138833 0.640343 O\n0.357915 0.362873 0.856431 O\n0.362620 0.635045 0.136847 O\n0.373977 0.601958 0.596345 O\n0.366889 0.856552 0.352166 O\n0.383358 0.382757 0.384479 O\n0.390037 0.110098 0.108760 O\n0.391137 0.890416 0.890551 O\n0.600601 0.376403 0.602320 O\n0.604636 0.597674 0.375159 O\n0.610406 0.889443 0.112411 O\n0.636932 0.351661 0.142088 O\n0.612635 0.110474 0.892093 O\n0.635243 0.135616 0.363589 O\n0.644012 0.873596 0.652312 O\n0.649992 0.647309 0.873155 O\n0.857900 0.352862 0.363365 O\n0.854507 0.120447 0.149340 O\n0.864198 0.866118 0.867303 O\n0.885297 0.893198 0.398512 O\n0.876496 0.652321 0.647406 O\n0.884867 0.114873 0.614095 O\n0.892991 0.394020 0.889167 O\n0.898621 0.626808 0.105800 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.502957192423528,
"density_atomic": 0.09023111654217551,
"volume": 531.9672618432468,
"volume_molar": 6.674128605274602,
"formula_full": "Fe4 Co12 O32",
"formula_reduced": "FeCo3O8",
"formula_anonymous": "AB3C8",
"energy": -328.08238551,
"energy_per_atom": -6.835049698125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.41838551,
"band_gap": 0.1944,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.487000Z",
"spacegroup": 1
},
{
"id": "mp-1187781",
"created_at": "2022-09-04T14:40:10.063052Z",
"structure_string": "U1 Ir1 O3\n1.0\n4.009328 0.000000 0.000000\n0.000000 4.009328 0.000000\n0.000000 0.000000 4.009328\nU Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Ir",
"O"
],
"chemical_system": "Ir-O-U",
"density": 12.322078365730297,
"density_atomic": 0.07758097679428021,
"volume": 64.44878895065206,
"volume_molar": 7.762393577447188,
"formula_full": "U1 Ir1 O3",
"formula_reduced": "UIrO3",
"formula_anonymous": "ABC3",
"energy": -42.68643775999999,
"energy_per_atom": -8.537287551999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.62543776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7850749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.535000Z",
"spacegroup": 221
},
{
"id": "mp-1210512",
"created_at": "2022-09-04T14:40:09.716246Z",
"structure_string": "Na12 Cr4 O16\n1.0\n7.909053 0.000000 0.000000\n0.000000 7.909053 0.000000\n0.000000 0.000000 7.909053\nNa Cr O\n12 4 16\ndirect\n0.005143 0.005143 0.005143 Na\n0.494857 0.994857 0.505143 Na\n0.994857 0.505143 0.494857 Na\n0.505143 0.494857 0.994857 Na\n0.214642 0.214642 0.214642 Na\n0.285358 0.785358 0.714642 Na\n0.785358 0.714642 0.285358 Na\n0.714642 0.285358 0.785358 Na\n0.741979 0.741979 0.741979 Na\n0.758021 0.258021 0.241979 Na\n0.258021 0.241979 0.758021 Na\n0.241979 0.758021 0.258021 Na\n0.497774 0.497774 0.497774 Cr\n0.002226 0.502226 0.997774 Cr\n0.502226 0.997774 0.002226 Cr\n0.997774 0.002226 0.502226 Cr\n0.373407 0.373407 0.373407 O\n0.126593 0.626593 0.873407 O\n0.626593 0.873407 0.126593 O\n0.873407 0.126593 0.626593 O\n0.970692 0.058114 0.290749 O\n0.529308 0.941886 0.790749 O\n0.029308 0.558114 0.209251 O\n0.290749 0.970692 0.058114 O\n0.470692 0.441886 0.709251 O\n0.790749 0.529308 0.941886 O\n0.209251 0.029308 0.558114 O\n0.709251 0.470692 0.441886 O\n0.058114 0.290749 0.970692 O\n0.558114 0.209251 0.029308 O\n0.441886 0.709251 0.470692 O\n0.941886 0.790749 0.529308 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.4832503794731253,
"density_atomic": 0.06468096948602704,
"volume": 494.7359363083283,
"volume_molar": 9.310529523372336,
"formula_full": "Na12 Cr4 O16",
"formula_reduced": "Na3CrO4",
"formula_anonymous": "AB3C4",
"energy": -193.1280914,
"energy_per_atom": -6.03525285625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.1400914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9199762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.130000Z",
"spacegroup": 198
},
{
"id": "mp-865782",
"created_at": "2022-09-04T14:40:09.721975Z",
"structure_string": "Yb6 Si2 O2\n1.0\n-3.290788 3.294775 4.653852\n3.290788 -3.294775 4.653852\n3.290788 3.294775 -4.653852\nYb Si O\n6 2 2\ndirect\n0.769660 0.250000 0.519660 Yb\n0.230340 0.750000 0.480340 Yb\n0.259969 0.259969 0.500000 Yb\n0.740031 0.240031 0.000000 Yb\n0.740031 0.740031 0.500000 Yb\n0.259969 0.759969 0.000000 Yb\n0.749904 0.750000 0.999904 Si\n0.250096 0.250000 0.000096 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Si",
"O"
],
"chemical_system": "O-Si-Yb",
"density": 9.26717344837519,
"density_atomic": 0.0495452214396005,
"volume": 201.83581200037185,
"volume_molar": 12.154836702751364,
"formula_full": "Yb6 Si2 O2",
"formula_reduced": "Yb3SiO",
"formula_anonymous": "ABC3",
"energy": -47.53344692,
"energy_per_atom": -4.753344692000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.30144692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.842000Z",
"spacegroup": 74
},
{
"id": "mp-1228422",
"created_at": "2022-09-04T14:40:11.431017Z",
"structure_string": "Ba2 Ce1 Nb1 O6\n1.0\n0.000000 4.333509 4.333509\n4.333509 0.000000 4.333509\n4.333509 4.333509 0.000000\nBa Ce Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Nb\n0.763691 0.236309 0.236309 O\n0.236309 0.763690 0.763690 O\n0.236310 0.236310 0.763691 O\n0.763691 0.763691 0.236309 O\n0.236310 0.763691 0.236309 O\n0.763691 0.236309 0.763691 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ba-Ce-Nb-O",
"density": 6.158877795373797,
"density_atomic": 0.061439955964548994,
"volume": 162.7605333208576,
"volume_molar": 9.801668418308747,
"formula_full": "Ba2 Ce1 Nb1 O6",
"formula_reduced": "Ba2CeNbO6",
"formula_anonymous": "ABC2D6",
"energy": -83.22647785,
"energy_per_atom": -8.322647785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.10447785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9318253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.430000Z",
"spacegroup": 225
},
{
"id": "mp-8184",
"created_at": "2022-09-04T14:40:11.440779Z",
"structure_string": "Li4 Zn2 Ge2 O8\n1.0\n5.501216 0.000000 0.000000\n0.000000 5.122283 0.000000\n0.000000 5.098867 6.444219\nLi Zn Ge O\n4 2 2 8\ndirect\n0.837250 0.501542 0.999864 Li\n0.671755 0.752855 0.248215 Li\n0.328245 0.752855 0.748215 Li\n0.162750 0.501542 0.499864 Li\n0.667357 0.247630 0.752054 Zn\n0.332643 0.247630 0.252054 Zn\n0.830329 0.996393 0.499610 Ge\n0.169671 0.996393 0.999610 Ge\n0.176732 0.647317 0.000468 O\n0.678816 0.881144 0.728017 O\n0.823268 0.647317 0.500468 O\n0.321184 0.881144 0.228017 O\n0.136791 0.109592 0.498902 O\n0.863209 0.109592 0.998902 O\n0.678052 0.337527 0.271869 O\n0.321948 0.337527 0.771869 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Zn",
"density": 3.9490870276404304,
"density_atomic": 0.08811045118491656,
"volume": 181.59026295780683,
"volume_molar": 6.834763276108292,
"formula_full": "Li4 Zn2 Ge2 O8",
"formula_reduced": "Li2ZnGeO4",
"formula_anonymous": "ABC2D4",
"energy": -94.59499193,
"energy_per_atom": -5.912186995625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.09899193,
"band_gap": 3.1053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.882000Z",
"spacegroup": 7
},
{
"id": "mp-774577",
"created_at": "2022-09-04T14:40:11.446236Z",
"structure_string": "Li8 Ti8 V2 Cr8 O36\n1.0\n2.961660 0.000000 0.000000\n0.000000 9.147920 0.000000\n0.000000 0.000000 24.808309\nLi Ti V Cr O\n8 8 2 8 36\ndirect\n0.000000 0.191848 0.988221 Li\n0.000000 0.203479 0.189465 Li\n0.000000 0.296521 0.689465 Li\n0.000000 0.308152 0.488221 Li\n0.000000 0.691848 0.511779 Li\n0.000000 0.703479 0.310535 Li\n0.000000 0.796521 0.810535 Li\n0.000000 0.808152 0.011779 Li\n0.000000 0.996793 0.101908 Ti\n0.500000 0.158547 0.804703 Ti\n0.500000 0.341453 0.304703 Ti\n0.000000 0.503207 0.601908 Ti\n0.000000 0.496793 0.398092 Ti\n0.500000 0.658547 0.695297 Ti\n0.500000 0.841453 0.195297 Ti\n0.000000 0.003207 0.898092 Ti\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.002876 0.312354 Cr\n0.500000 0.155840 0.584490 Cr\n0.500000 0.344160 0.084490 Cr\n0.000000 0.497124 0.812354 Cr\n0.000000 0.502876 0.187646 Cr\n0.500000 0.655840 0.915510 Cr\n0.500000 0.844160 0.415510 Cr\n0.000000 0.997124 0.687646 Cr\n0.000000 0.991754 0.423232 O\n0.000000 0.008246 0.576768 O\n0.500000 0.065761 0.942088 O\n0.500000 0.042256 0.158107 O\n0.500000 0.129863 0.663419 O\n0.000000 0.107675 0.754872 O\n0.500000 0.147628 0.502209 O\n0.500000 0.136644 0.289683 O\n0.000000 0.188988 0.854734 O\n0.000000 0.197070 0.081624 O\n0.000000 0.302930 0.581624 O\n0.000000 0.311012 0.354734 O\n0.500000 0.363356 0.789683 O\n0.500000 0.352372 0.002209 O\n0.000000 0.392325 0.254872 O\n0.500000 0.370137 0.163419 O\n0.500000 0.457744 0.658107 O\n0.500000 0.434239 0.442088 O\n0.000000 0.491754 0.076768 O\n0.000000 0.508246 0.923232 O\n0.500000 0.565761 0.557912 O\n0.500000 0.542256 0.341893 O\n0.500000 0.629863 0.836581 O\n0.000000 0.607675 0.745128 O\n0.500000 0.647628 0.997791 O\n0.500000 0.636644 0.210317 O\n0.000000 0.688988 0.645266 O\n0.000000 0.697070 0.418376 O\n0.000000 0.802930 0.918376 O\n0.000000 0.811012 0.145266 O\n0.500000 0.863356 0.710317 O\n0.500000 0.852372 0.497791 O\n0.000000 0.892325 0.245128 O\n0.500000 0.870137 0.336581 O\n0.500000 0.957744 0.841893 O\n0.500000 0.934239 0.057912 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 3.7856157928395504,
"density_atomic": 0.09224375403166708,
"volume": 672.1322289064204,
"volume_molar": 6.5285078900113,
"formula_full": "Li8 Ti8 V2 Cr8 O36",
"formula_reduced": "Li4Ti4VCr4O18",
"formula_anonymous": "AB4C4D4E18",
"energy": -523.3828977,
"energy_per_atom": -8.44165964032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.2588977,
"band_gap": 1.4674,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0250283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.722000Z",
"spacegroup": 55
},
{
"id": "mp-754158",
"created_at": "2022-09-04T14:40:11.451868Z",
"structure_string": "K1 Nd1 O2\n1.0\n6.378848 -1.823888 0.000000\n6.378848 1.823888 0.000000\n5.857348 0.000000 3.115725\nK Nd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Nd\n0.230271 0.230271 0.230271 O\n0.769729 0.769729 0.769729 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Nd",
"O"
],
"chemical_system": "K-Nd-O",
"density": 4.93222019236759,
"density_atomic": 0.05517349012421147,
"volume": 72.49858566124499,
"volume_molar": 10.914917193823376,
"formula_full": "K1 Nd1 O2",
"formula_reduced": "KNdO2",
"formula_anonymous": "ABC2",
"energy": -27.59612102,
"energy_per_atom": -6.899030255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.22212102,
"band_gap": 3.7088,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.877000Z",
"spacegroup": 166
},
{
"id": "mp-1008922",
"created_at": "2022-09-04T14:40:11.480032Z",
"structure_string": "Cu1 N1\n1.0\n0.000000 2.082766 2.082766\n2.082766 0.000000 2.082766\n2.082766 2.082766 0.000000\nCu N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cu",
"N"
],
"chemical_system": "Cu-N",
"density": 7.12680023847094,
"density_atomic": 0.11068239847047316,
"volume": 18.069720458158862,
"volume_molar": 5.440920004644218,
"formula_full": "Cu1 N1",
"formula_reduced": "CuN",
"formula_anonymous": "AB",
"energy": -10.75176543,
"energy_per_atom": -5.375882715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.39076543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.241000Z",
"spacegroup": 225
},
{
"id": "mp-1025337",
"created_at": "2022-09-04T14:40:11.479913Z",
"structure_string": "Tl2 Cd1 Te4\n1.0\n-3.215422 3.215422 6.465557\n3.215422 -3.215422 6.465557\n3.215422 3.215422 -6.465557\nTl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.385310 0.832355 0.000000 Te\n0.832355 0.385310 0.000000 Te\n0.167645 0.167645 0.552955 Te\n0.614690 0.614690 0.447045 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"Te"
],
"chemical_system": "Cd-Te-Tl",
"density": 6.4063270593743304,
"density_atomic": 0.026179186445728385,
"volume": 267.3879883361379,
"volume_molar": 23.00354433276372,
"formula_full": "Tl2 Cd1 Te4",
"formula_reduced": "Tl2CdTe4",
"formula_anonymous": "AB2C4",
"energy": -21.1867591,
"energy_per_atom": -3.026679871428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.4987591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.039000Z",
"spacegroup": 121
},
{
"id": "mp-754495",
"created_at": "2022-09-04T14:40:11.575512Z",
"structure_string": "Nb4 N4 O4\n1.0\n2.004369 6.387069 0.000000\n-2.004369 6.387069 0.000000\n0.000000 1.925398 6.560446\nNb N O\n4 4 4\ndirect\n0.895809 0.895809 0.712971 Nb\n0.791499 0.791499 0.293527 Nb\n0.208501 0.208501 0.706473 Nb\n0.104191 0.104191 0.287029 Nb\n0.360980 0.360980 0.730188 N\n0.740712 0.740712 0.642403 N\n0.259288 0.259288 0.357597 N\n0.639020 0.639020 0.269812 N\n0.943100 0.943100 0.376065 O\n0.871728 0.871728 0.008978 O\n0.128272 0.128272 0.991022 O\n0.056900 0.056900 0.623935 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O",
"density": 4.860292699545467,
"density_atomic": 0.07143953188865296,
"volume": 167.9742249529775,
"volume_molar": 8.429703555989457,
"formula_full": "Nb4 N4 O4",
"formula_reduced": "NbNO",
"formula_anonymous": "ABC",
"energy": -116.57575565,
"energy_per_atom": -9.714646304166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.38375565,
"band_gap": 1.4225,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.516000Z",
"spacegroup": 12
}
]
}