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=-formation_energy&page=2",
"previous": null,
"results": [
{
"id": "mp-22463",
"created_at": "2022-09-04T14:46:23.562970Z",
"structure_string": "Ti1 In1 Ni2\n1.0\n0.000000 3.063165 3.063165\n3.063165 0.000000 3.063165\n3.063165 3.063165 0.000000\nTi In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"In",
"Ni"
],
"chemical_system": "In-Ni-Ti",
"density": 8.090536306612785,
"density_atomic": 0.0695855112569707,
"volume": 57.483230743660044,
"volume_molar": 8.654302671947008,
"formula_full": "Ti1 In1 Ni2",
"formula_reduced": "TiInNi2",
"formula_anonymous": "ABC2",
"energy": -23.55888795,
"energy_per_atom": -5.8897219875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.55888795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.816000Z",
"spacegroup": 225
},
{
"id": "mp-1096641",
"created_at": "2022-09-04T14:46:23.573325Z",
"structure_string": "Be2 Tc1 Pt1\n1.0\n-4.340096 4.748506 6.729195\n4.340096 -4.748506 6.729195\n4.340096 4.748506 -6.729195\nBe Tc Pt\n2 1 1\ndirect\n0.000000 0.261323 0.261323 Be\n0.000000 0.738677 0.738677 Be\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Tc",
"Pt"
],
"chemical_system": "Be-Pt-Tc",
"density": 0.9312823081856054,
"density_atomic": 0.007210752005535318,
"volume": 554.7271625663188,
"volume_molar": 83.51612640924438,
"formula_full": "Be2 Tc1 Pt1",
"formula_reduced": "Be2TcPt",
"formula_anonymous": "ABC2",
"energy": -12.73026638,
"energy_per_atom": -3.182566595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.73026638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.834792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.684000Z",
"spacegroup": 71
},
{
"id": "mp-1220212",
"created_at": "2022-09-04T14:46:23.575829Z",
"structure_string": "Pr3 Ni36 Ge16\n1.0\n8.326933 0.000000 0.000000\n0.000000 8.326933 0.000000\n0.000000 0.000000 11.112224\nPr Ni Ge\n3 36 16\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.315428 0.819229 0.131328 Ni\n0.817344 0.317613 0.631044 Ni\n0.684572 0.180771 0.131328 Ni\n0.182656 0.682387 0.631044 Ni\n0.180771 0.315428 0.131328 Ni\n0.682387 0.817344 0.631044 Ni\n0.819229 0.684572 0.131328 Ni\n0.317613 0.182656 0.631044 Ni\n0.180771 0.684572 0.868672 Ni\n0.682387 0.182656 0.368956 Ni\n0.819229 0.315428 0.868672 Ni\n0.317613 0.817344 0.368956 Ni\n0.315428 0.180771 0.868672 Ni\n0.817344 0.682387 0.368956 Ni\n0.684572 0.819229 0.868672 Ni\n0.182656 0.317613 0.368956 Ni\n0.000000 0.500000 0.250170 Ni\n0.500000 0.000000 0.749830 Ni\n0.500000 0.000000 0.250170 Ni\n0.000000 0.500000 0.749830 Ni\n0.112037 0.614987 0.070310 Ni\n0.613061 0.115301 0.570973 Ni\n0.887963 0.385013 0.070310 Ni\n0.386939 0.884699 0.570973 Ni\n0.385013 0.112037 0.070310 Ni\n0.884699 0.613061 0.570973 Ni\n0.614987 0.887963 0.070310 Ni\n0.115301 0.386939 0.570973 Ni\n0.385013 0.887963 0.929690 Ni\n0.884699 0.386939 0.429027 Ni\n0.614987 0.112037 0.929690 Ni\n0.115301 0.613061 0.429027 Ni\n0.112037 0.385013 0.929690 Ni\n0.613061 0.884699 0.429027 Ni\n0.887963 0.614987 0.929690 Ni\n0.386939 0.115301 0.429027 Ni\n0.555047 0.715559 0.245145 Ge\n0.056011 0.217724 0.749170 Ge\n0.444953 0.284441 0.245145 Ge\n0.943989 0.782276 0.749170 Ge\n0.943989 0.217724 0.250830 Ge\n0.444953 0.715559 0.754855 Ge\n0.555047 0.284441 0.754855 Ge\n0.056011 0.782276 0.250830 Ge\n0.715559 0.444953 0.245145 Ge\n0.217724 0.943989 0.749170 Ge\n0.782276 0.056011 0.749170 Ge\n0.284441 0.555047 0.245145 Ge\n0.715559 0.555047 0.754855 Ge\n0.217724 0.056011 0.250830 Ge\n0.782276 0.943989 0.250830 Ge\n0.284441 0.444953 0.754855 Ge\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Pr",
"density": 7.969592385355383,
"density_atomic": 0.07138246838476876,
"volume": 770.4973117984196,
"volume_molar": 8.436442303366713,
"formula_full": "Pr3 Ni36 Ge16",
"formula_reduced": "Pr3(Ni9Ge4)4",
"formula_anonymous": "A3B16C36",
"energy": -302.9006575,
"energy_per_atom": -5.507284681818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.9006575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0372011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.849000Z",
"spacegroup": 89
},
{
"id": "mp-1187434",
"created_at": "2022-09-04T14:46:23.605116Z",
"structure_string": "Ti2 Fe1 Tc1\n1.0\n0.000000 3.036516 3.036516\n3.036516 0.000000 3.036516\n3.036516 3.036516 0.000000\nTi Fe Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Tc"
],
"chemical_system": "Fe-Tc-Ti",
"density": 7.401170694449369,
"density_atomic": 0.07143372114827577,
"volume": 55.995962910810086,
"volume_molar": 8.430389266015942,
"formula_full": "Ti2 Fe1 Tc1",
"formula_reduced": "Ti2FeTc",
"formula_anonymous": "ABC2",
"energy": -36.42048166,
"energy_per_atom": -9.105120415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.42048166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3094082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.795000Z",
"spacegroup": 225
},
{
"id": "mp-1218716",
"created_at": "2022-09-04T14:46:23.610605Z",
"structure_string": "Sr2 Pr2 Tl1 Ni2 O9\n1.0\n0.000000 2.718942 15.041442\n2.693121 0.000000 15.041442\n2.693121 2.718942 0.000000\nSr Pr Tl Ni O\n2 2 1 2 9\ndirect\n0.591407 0.576244 0.423756 Sr\n0.423756 0.408593 0.591407 Sr\n0.703124 0.701515 0.298485 Pr\n0.298485 0.296876 0.703124 Pr\n0.044234 0.955766 0.044234 Tl\n0.147090 0.144527 0.855473 Ni\n0.855473 0.852910 0.147090 Ni\n0.219225 0.218273 0.781727 O\n0.781727 0.780775 0.219225 O\n0.650539 0.646131 0.853139 O\n0.149808 0.146862 0.353869 O\n0.353869 0.349461 0.149808 O\n0.853138 0.850192 0.650539 O\n0.474670 0.525330 0.474670 O\n0.069753 0.070296 0.929704 O\n0.929704 0.930247 0.069753 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Tl",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pr-Sr-Tl",
"density": 6.956500439523601,
"density_atomic": 0.0726347931051175,
"volume": 220.28010703967595,
"volume_molar": 8.29098632012997,
"formula_full": "Sr2 Pr2 Tl1 Ni2 O9",
"formula_reduced": "Sr2Pr2TlNi2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -110.63300592,
"energy_per_atom": -6.91456287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.36800592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.560000Z",
"spacegroup": 42
},
{
"id": "mp-619128",
"created_at": "2022-09-04T14:46:23.617353Z",
"structure_string": "V12 Pb2 O22\n1.0\n2.968448 -5.141503 0.000000\n2.968448 5.141503 0.000000\n0.000000 0.000000 13.582604\nV Pb O\n12 2 22\ndirect\n0.666667 0.333333 0.255313 V\n0.498297 0.501703 0.496431 V\n0.000000 0.000000 0.146053 V\n0.501703 0.003406 0.996431 V\n0.000000 0.000000 0.851874 V\n0.498297 0.996594 0.496431 V\n0.000000 0.000000 0.646053 V\n0.003406 0.501703 0.496431 V\n0.333333 0.666667 0.755313 V\n0.501703 0.498297 0.996431 V\n0.996594 0.498297 0.996431 V\n0.000000 0.000000 0.351874 V\n0.333333 0.666667 0.221115 Pb\n0.666667 0.333333 0.721115 Pb\n0.823002 0.646005 0.578370 O\n0.852082 0.147918 0.249205 O\n0.852082 0.704164 0.249205 O\n0.830042 0.169958 0.924117 O\n0.660084 0.830042 0.424117 O\n0.169958 0.339916 0.424117 O\n0.666667 0.333333 0.415167 O\n0.176998 0.823002 0.078370 O\n0.147918 0.295836 0.749205 O\n0.830042 0.660084 0.924117 O\n0.704164 0.852082 0.749205 O\n0.295836 0.147918 0.249205 O\n0.666667 0.333333 0.079009 O\n0.176998 0.353995 0.078370 O\n0.333333 0.666667 0.579009 O\n0.646005 0.823002 0.078370 O\n0.339916 0.169958 0.924117 O\n0.333333 0.666667 0.915167 O\n0.823002 0.176998 0.578370 O\n0.353995 0.176998 0.578370 O\n0.147918 0.852082 0.749205 O\n0.169958 0.830042 0.424117 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 5.517805535373057,
"density_atomic": 0.08683002518029159,
"volume": 414.6031274924836,
"volume_molar": 6.935551092488784,
"formula_full": "V12 Pb2 O22",
"formula_reduced": "V6PbO11",
"formula_anonymous": "AB6C11",
"energy": -311.22117612,
"energy_per_atom": -8.645032669999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.70717612,
"band_gap": 0.0060999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9992605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.239000Z",
"spacegroup": 186
},
{
"id": "mp-1019568",
"created_at": "2022-09-04T14:46:23.564049Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n5.330499 0.000000 0.000000\n-0.037142 8.738753 0.000000\n-2.594953 -0.028562 9.361553\nCa Al Si O\n4 8 4 24\ndirect\n0.243253 0.309592 0.996239 Ca\n0.757301 0.813827 0.513163 Ca\n0.743731 0.687486 0.996474 Ca\n0.257361 0.188482 0.513551 Ca\n0.920536 0.096857 0.712224 Al\n0.573552 0.402721 0.782815 Al\n0.419249 0.901647 0.710687 Al\n0.924953 0.401569 0.215104 Al\n0.249750 0.909850 0.997626 Al\n0.764111 0.407197 0.504405 Al\n0.747260 0.093530 0.995333 Al\n0.261523 0.588837 0.501501 Al\n0.424820 0.596617 0.208225 Si\n0.567878 0.094523 0.285504 Si\n0.076647 0.596377 0.790887 Si\n0.067915 0.902410 0.286996 Si\n0.019736 0.072838 0.902652 O\n0.956690 0.274742 0.636623 O\n0.609053 0.024972 0.635482 O\n0.517786 0.585056 0.385195 O\n0.444279 0.764049 0.136612 O\n0.131659 0.524650 0.145589 O\n0.479432 0.081410 0.110959 O\n0.571919 0.258139 0.363242 O\n0.856103 0.010601 0.344822 O\n0.987320 0.588950 0.613340 O\n0.060314 0.762023 0.866304 O\n0.367692 0.524336 0.853324 O\n0.987205 0.906852 0.112014 O\n0.064458 0.742617 0.369246 O\n0.356758 0.988226 0.346455 O\n0.488073 0.418494 0.594069 O\n0.552246 0.232332 0.870786 O\n0.882184 0.487198 0.855626 O\n0.520167 0.918406 0.903256 O\n0.455455 0.726042 0.630201 O\n0.109416 0.975538 0.635768 O\n0.021004 0.427469 0.402872 O\n0.945005 0.227667 0.131729 O\n0.616205 0.485869 0.143100 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3223491783143495,
"density_atomic": 0.09172648690856752,
"volume": 436.07905794835233,
"volume_molar": 6.565323673632936,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -314.90133104,
"energy_per_atom": -7.872533276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.41333104,
"band_gap": 4.484,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.896000Z",
"spacegroup": 1
},
{
"id": "mp-1073693",
"created_at": "2022-09-04T14:46:23.579520Z",
"structure_string": "Mg6 Si6\n1.0\n1.874790 -14.743110 0.000000\n1.874790 14.743110 0.000000\n0.000000 0.000000 4.058036\nMg Si\n6 6\ndirect\n0.117387 0.882613 0.750000 Mg\n0.450951 0.549049 0.750000 Mg\n0.284455 0.715545 0.250000 Mg\n0.549049 0.450951 0.250000 Mg\n0.882613 0.117387 0.250000 Mg\n0.715545 0.284455 0.750000 Mg\n0.639769 0.360231 0.250000 Si\n0.975377 0.024623 0.250000 Si\n0.807072 0.192928 0.750000 Si\n0.024623 0.975377 0.750000 Si\n0.360231 0.639769 0.750000 Si\n0.192928 0.807072 0.250000 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3268332745829143,
"density_atomic": 0.053492589341321305,
"volume": 224.3301389549746,
"volume_molar": 11.257897279143469,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -41.34963882,
"energy_per_atom": -3.445803235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.77563882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.339000Z",
"spacegroup": 63
},
{
"id": "mp-1184819",
"created_at": "2022-09-04T14:46:23.599858Z",
"structure_string": "In2 C2\n1.0\n1.817630 -3.148228 0.000000\n1.817630 3.148228 0.000000\n0.000000 0.000000 6.061418\nIn C\n2 2\ndirect\n0.666667 0.333333 0.871360 In\n0.333333 0.666667 0.371360 In\n0.666667 0.333333 0.503640 C\n0.333333 0.666667 0.003640 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"C"
],
"chemical_system": "C-In",
"density": 6.071845954656573,
"density_atomic": 0.05766125652098417,
"volume": 69.37067003637554,
"volume_molar": 10.443998489364198,
"formula_full": "In2 C2",
"formula_reduced": "InC",
"formula_anonymous": "AB",
"energy": -18.13756111,
"energy_per_atom": -4.5343902775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.13756111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.650000Z",
"spacegroup": 186
},
{
"id": "mp-21838",
"created_at": "2022-09-04T14:46:23.602346Z",
"structure_string": "Ce8 Se16 O64\n1.0\n9.409866 0.000000 0.000000\n0.000000 9.966413 0.000000\n0.000000 0.000000 14.079854\nCe Se O\n8 16 64\ndirect\n0.220581 0.036439 0.897500 Ce\n0.779419 0.463561 0.397500 Ce\n0.720581 0.463561 0.897500 Ce\n0.279419 0.536439 0.102500 Ce\n0.779419 0.963561 0.102500 Ce\n0.720581 0.963561 0.602500 Ce\n0.279419 0.036439 0.397500 Ce\n0.220581 0.536439 0.602500 Ce\n0.998966 0.275451 0.059332 Se\n0.498966 0.224549 0.059332 Se\n0.816914 0.606338 0.654308 Se\n0.683086 0.606338 0.154308 Se\n0.683086 0.106338 0.345692 Se\n0.183086 0.893662 0.154308 Se\n0.316914 0.393662 0.845692 Se\n0.501034 0.775451 0.940668 Se\n0.316914 0.893662 0.654308 Se\n0.816914 0.106338 0.845692 Se\n0.001034 0.724549 0.940668 Se\n0.498966 0.724549 0.440668 Se\n0.183086 0.393662 0.345692 Se\n0.501034 0.275451 0.559332 Se\n0.001034 0.224549 0.559332 Se\n0.998966 0.775451 0.440668 Se\n0.240158 0.421924 0.456581 O\n0.740158 0.078076 0.456581 O\n0.887441 0.186604 0.126087 O\n0.579975 0.356175 0.470073 O\n0.920025 0.356175 0.970073 O\n0.507048 0.585482 0.159527 O\n0.612559 0.186604 0.626087 O\n0.761505 0.500200 0.228971 O\n0.914710 0.113939 0.627434 O\n0.585290 0.613939 0.372566 O\n0.238495 0.999800 0.728971 O\n0.759842 0.578076 0.543419 O\n0.738495 0.500200 0.728971 O\n0.730068 0.762576 0.184015 O\n0.992952 0.085482 0.840473 O\n0.007048 0.414518 0.340473 O\n0.920025 0.856175 0.529927 O\n0.761505 0.000200 0.271029 O\n0.492952 0.914518 0.659527 O\n0.085290 0.386061 0.127434 O\n0.112559 0.313396 0.626087 O\n0.769932 0.262576 0.815985 O\n0.612559 0.686604 0.873913 O\n0.414710 0.386061 0.627434 O\n0.579975 0.856175 0.029927 O\n0.079975 0.143825 0.470073 O\n0.079975 0.643825 0.029927 O\n0.116368 0.165727 0.013555 O\n0.616368 0.834273 0.486445 O\n0.420025 0.143825 0.970073 O\n0.112559 0.813396 0.873913 O\n0.769932 0.762576 0.684015 O\n0.259842 0.921924 0.543419 O\n0.738495 0.000200 0.771029 O\n0.887441 0.686604 0.373913 O\n0.383632 0.165727 0.513555 O\n0.240158 0.921924 0.043419 O\n0.883632 0.334273 0.513555 O\n0.387441 0.313396 0.126087 O\n0.230068 0.237424 0.315985 O\n0.585290 0.113939 0.127434 O\n0.269932 0.737424 0.684015 O\n0.420025 0.643825 0.529927 O\n0.740158 0.578076 0.043419 O\n0.261505 0.499800 0.271029 O\n0.269932 0.237424 0.815985 O\n0.383632 0.665727 0.986445 O\n0.259842 0.421924 0.956581 O\n0.992952 0.585482 0.659527 O\n0.730068 0.262576 0.315985 O\n0.492952 0.414518 0.840473 O\n0.116368 0.665727 0.486445 O\n0.883632 0.834273 0.986445 O\n0.238495 0.499800 0.771029 O\n0.759842 0.078076 0.956581 O\n0.414710 0.886061 0.872566 O\n0.914710 0.613939 0.872566 O\n0.007048 0.914518 0.159527 O\n0.085290 0.886061 0.372566 O\n0.230068 0.737424 0.184015 O\n0.261505 0.999800 0.228971 O\n0.387441 0.813396 0.373913 O\n0.507048 0.085482 0.340473 O\n0.616368 0.334273 0.013555 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ce",
"Se",
"O"
],
"chemical_system": "Ce-O-Se",
"density": 4.286077498596716,
"density_atomic": 0.06664417586109135,
"volume": 1320.445468234483,
"volume_molar": 9.036259631377462,
"formula_full": "Ce8 Se16 O64",
"formula_reduced": "Ce(SeO4)2",
"formula_anonymous": "AB2C8",
"energy": -582.6508801599999,
"energy_per_atom": -6.621032729090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.68288016,
"band_gap": 1.2028,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.919000Z",
"spacegroup": 61
},
{
"id": "mp-21839",
"created_at": "2022-09-04T14:46:23.605376Z",
"structure_string": "Ba8 Ge40 Au6\n1.0\n11.003711 0.000000 0.000000\n0.000000 11.003711 0.000000\n0.000000 0.000000 11.003711\nBa Ge Au\n8 40 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.500000 0.000000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.000000 0.250000 0.500000 Ba\n0.183050 0.183050 0.183050 Ge\n0.683050 0.316950 0.683050 Ge\n0.683050 0.683050 0.316950 Ge\n0.316950 0.683050 0.683050 Ge\n0.816950 0.816950 0.183050 Ge\n0.183050 0.816950 0.816950 Ge\n0.816950 0.183050 0.816950 Ge\n0.316950 0.316950 0.316950 Ge\n0.816950 0.816950 0.816950 Ge\n0.316950 0.683050 0.316950 Ge\n0.316950 0.316950 0.683050 Ge\n0.683050 0.316950 0.316950 Ge\n0.183050 0.183050 0.816950 Ge\n0.816950 0.183050 0.183050 Ge\n0.183050 0.816950 0.183050 Ge\n0.683050 0.683050 0.683050 Ge\n0.000000 0.308623 0.116704 Ge\n0.500000 0.383296 0.808623 Ge\n0.500000 0.616704 0.191377 Ge\n0.616704 0.808623 0.500000 Ge\n0.383296 0.808623 0.500000 Ge\n0.191377 0.500000 0.616704 Ge\n0.808623 0.500000 0.616704 Ge\n0.116704 0.000000 0.308623 Ge\n0.308623 0.116704 0.000000 Ge\n0.691377 0.883296 0.000000 Ge\n0.116704 0.000000 0.691377 Ge\n0.691377 0.116704 0.000000 Ge\n0.883296 0.000000 0.308623 Ge\n0.883296 0.000000 0.691377 Ge\n0.308623 0.883296 0.000000 Ge\n0.000000 0.691377 0.883296 Ge\n0.000000 0.308623 0.883296 Ge\n0.000000 0.691377 0.116704 Ge\n0.808623 0.500000 0.383296 Ge\n0.191377 0.500000 0.383296 Ge\n0.616704 0.191377 0.500000 Ge\n0.383296 0.191377 0.500000 Ge\n0.500000 0.616704 0.808623 Ge\n0.500000 0.383296 0.191377 Ge\n0.250000 0.000000 0.500000 Au\n0.750000 0.000000 0.500000 Au\n0.000000 0.500000 0.250000 Au\n0.000000 0.500000 0.750000 Au\n0.500000 0.750000 0.000000 Au\n0.500000 0.250000 0.000000 Au\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Au"
],
"chemical_system": "Au-Ba-Ge",
"density": 6.463464590018124,
"density_atomic": 0.040529965398943366,
"volume": 1332.347547511299,
"volume_molar": 14.858489763618202,
"formula_full": "Ba8 Ge40 Au6",
"formula_reduced": "Ba4Ge20Au3",
"formula_anonymous": "A3B4C20",
"energy": -233.0239643,
"energy_per_atom": -4.315258598148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.0239643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.293251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.433000Z",
"spacegroup": 223
},
{
"id": "mp-1198862",
"created_at": "2022-09-04T14:46:23.546026Z",
"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.9296793098872127,
"density_atomic": 0.0878974008968412,
"volume": 591.5988353401783,
"volume_molar": 6.8513297305204155,
"formula_full": "Zn2 H20 C4 S6 N12 O8",
"formula_reduced": "ZnH10C2S3(N3O2)2",
"formula_anonymous": "AB2C3D4E6F10",
"energy": -305.59454709,
"energy_per_atom": -5.876818213269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.76654709,
"band_gap": 3.8465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2578324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.338000Z",
"spacegroup": 2
}
]
}