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=-decomposes_to&page=10184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10182",
"results": [
{
"id": "mp-23810",
"created_at": "2022-09-04T14:40:53.794751Z",
"structure_string": "Ba16 As16 H16 O64\n1.0\n8.714696 0.000000 0.000000\n0.000000 10.095865 0.000000\n0.000000 0.000000 19.799158\nBa As H O\n16 16 16 64\ndirect\n0.367153 0.682646 0.381852 Ba\n0.867153 0.817354 0.618148 Ba\n0.632847 0.182646 0.118148 Ba\n0.132847 0.317354 0.881852 Ba\n0.632847 0.317354 0.618148 Ba\n0.132847 0.182646 0.381852 Ba\n0.367153 0.817354 0.881852 Ba\n0.867153 0.682646 0.118148 Ba\n0.623907 0.322065 0.374416 Ba\n0.123907 0.177935 0.625584 Ba\n0.376093 0.822065 0.125584 Ba\n0.876093 0.677935 0.874416 Ba\n0.376093 0.677935 0.625584 Ba\n0.876093 0.822065 0.374416 Ba\n0.623907 0.177935 0.874416 Ba\n0.123907 0.322065 0.125584 Ba\n0.020446 0.478728 0.293308 As\n0.520446 0.021272 0.706692 As\n0.979554 0.978728 0.206692 As\n0.479554 0.521272 0.793308 As\n0.979554 0.521272 0.706692 As\n0.479554 0.978728 0.293308 As\n0.020446 0.021272 0.793308 As\n0.520446 0.478728 0.206692 As\n0.745108 0.076051 0.495619 As\n0.245108 0.423949 0.504381 As\n0.254892 0.576051 0.004381 As\n0.754892 0.923949 0.995619 As\n0.254892 0.923949 0.504381 As\n0.754892 0.576051 0.495619 As\n0.745108 0.423949 0.995619 As\n0.245108 0.076051 0.004381 As\n0.286566 0.424500 0.280019 H\n0.786566 0.075500 0.719981 H\n0.713434 0.924500 0.219981 H\n0.213434 0.575500 0.780019 H\n0.713434 0.575500 0.719981 H\n0.213434 0.924500 0.280019 H\n0.286566 0.075500 0.780019 H\n0.786566 0.424500 0.219981 H\n0.583054 0.884189 0.499813 H\n0.083054 0.615811 0.500187 H\n0.416946 0.384189 0.000187 H\n0.916946 0.115811 0.999813 H\n0.416946 0.115811 0.500187 H\n0.916946 0.384189 0.499813 H\n0.583054 0.615811 0.999813 H\n0.083054 0.884189 0.000187 H\n0.918091 0.378772 0.345500 O\n0.418091 0.121228 0.654500 O\n0.081909 0.878772 0.154500 O\n0.581909 0.621228 0.845500 O\n0.081909 0.621228 0.654500 O\n0.581909 0.878772 0.345500 O\n0.918091 0.121228 0.845500 O\n0.418091 0.378772 0.154500 O\n0.937623 0.494085 0.214363 O\n0.437623 0.005915 0.785637 O\n0.062377 0.994085 0.285637 O\n0.562377 0.505915 0.714363 O\n0.062377 0.505915 0.785637 O\n0.562377 0.994085 0.214363 O\n0.937623 0.005915 0.714363 O\n0.437623 0.494085 0.285637 O\n0.182157 0.374541 0.275061 O\n0.682157 0.125459 0.724939 O\n0.817843 0.874541 0.224939 O\n0.317843 0.625459 0.775061 O\n0.817843 0.625459 0.724939 O\n0.317843 0.874541 0.275061 O\n0.182157 0.125459 0.775061 O\n0.682157 0.374541 0.224939 O\n0.075956 0.626402 0.326249 O\n0.575956 0.873598 0.673751 O\n0.924044 0.126402 0.173751 O\n0.424044 0.373598 0.826249 O\n0.924044 0.373598 0.673751 O\n0.424044 0.126402 0.326249 O\n0.075956 0.873598 0.826249 O\n0.575956 0.626402 0.173751 O\n0.700401 0.903006 0.498710 O\n0.200401 0.596994 0.501290 O\n0.299599 0.403006 0.001290 O\n0.799599 0.096994 0.998710 O\n0.299599 0.096994 0.501290 O\n0.799599 0.403006 0.498710 O\n0.700401 0.596994 0.998710 O\n0.200401 0.903006 0.001290 O\n0.842901 0.102171 0.569108 O\n0.342901 0.397829 0.430892 O\n0.157099 0.602171 0.930892 O\n0.657099 0.897829 0.069108 O\n0.157099 0.897829 0.430892 O\n0.657099 0.602171 0.569108 O\n0.842901 0.397829 0.069108 O\n0.342901 0.102171 0.930892 O\n0.843786 0.095262 0.421805 O\n0.343786 0.404738 0.578195 O\n0.156214 0.595262 0.078195 O\n0.656214 0.904738 0.921805 O\n0.156214 0.904738 0.578195 O\n0.656214 0.595262 0.421805 O\n0.843786 0.404738 0.921805 O\n0.343786 0.095262 0.078195 O\n0.580042 0.168638 0.494438 O\n0.080042 0.331362 0.505562 O\n0.419958 0.668638 0.005562 O\n0.919958 0.831362 0.994438 O\n0.419958 0.831362 0.505562 O\n0.919958 0.668638 0.494438 O\n0.580042 0.331362 0.994438 O\n0.080042 0.168638 0.005562 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Ba",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-H-O",
"density": 4.228678055144261,
"density_atomic": 0.06429475188331374,
"volume": 1741.9773265983642,
"volume_molar": 9.366457733485573,
"formula_full": "Ba16 As16 H16 O64",
"formula_reduced": "BaAsHO4",
"formula_anonymous": "ABCD4",
"energy": -729.0544169899999,
"energy_per_atom": -6.5094144374107135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.08641699,
"band_gap": 3.774,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.335000Z",
"spacegroup": 61
},
{
"id": "mp-310",
"created_at": "2022-09-04T14:40:53.800537Z",
"structure_string": "Np2 Co4\n1.0\n4.260472 0.000000 2.459785\n1.420157 4.016812 2.459785\n0.000000 0.000000 4.919569\nNp Co\n2 4\ndirect\n0.875000 0.875000 0.875000 Np\n0.125000 0.125000 0.125000 Np\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Np",
"Co"
],
"chemical_system": "Co-Np",
"density": 13.998376954444538,
"density_atomic": 0.07126642491587112,
"volume": 84.19111814691006,
"volume_molar": 8.450179403708047,
"formula_full": "Np2 Co4",
"formula_reduced": "NpCo2",
"formula_anonymous": "AB2",
"energy": -54.76613372,
"energy_per_atom": -9.127688953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.76613372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4611785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.263000Z",
"spacegroup": 227
},
{
"id": "mp-1216593",
"created_at": "2022-09-04T14:40:53.801350Z",
"structure_string": "U1 Ti1\n1.0\n-1.507162 -1.743606 1.743606\n-1.507162 1.743606 -1.743606\n0.000000 -3.567201 -3.567201\nU Ti\n1 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 2,
"nelements": 2,
"elements": [
"U",
"Ti"
],
"chemical_system": "Ti-U",
"density": 12.660800831770208,
"density_atomic": 0.05333768137473107,
"volume": 37.496943032613856,
"volume_molar": 11.290593450605096,
"formula_full": "U1 Ti1",
"formula_reduced": "UTi",
"formula_anonymous": "AB",
"energy": -18.90261023,
"energy_per_atom": -9.451305115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.90261023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0361338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.964000Z",
"spacegroup": 65
},
{
"id": "mp-761100",
"created_at": "2022-09-04T14:40:53.802062Z",
"structure_string": "Li4 Nb3 Cr2 Fe3 O16\n1.0\n3.034922 5.259764 0.000000\n-3.034922 5.259764 0.000000\n0.000000 0.271479 9.758070\nLi Nb Cr Fe O\n4 3 2 3 16\ndirect\n0.333921 0.333921 0.097510 Li\n0.990507 0.990507 0.999476 Li\n0.983471 0.983471 0.512817 Li\n0.664874 0.664874 0.615360 Li\n0.173143 0.173143 0.789485 Nb\n0.339190 0.838527 0.287932 Nb\n0.838527 0.339190 0.287932 Nb\n0.343286 0.343286 0.523006 Cr\n0.672637 0.672637 0.009442 Cr\n0.166508 0.663427 0.786163 Fe\n0.663427 0.166508 0.786163 Fe\n0.830170 0.830170 0.282790 Fe\n0.177520 0.674590 0.401340 O\n0.477992 0.477992 0.658289 O\n0.332102 0.332102 0.899011 O\n0.004896 0.004896 0.693821 O\n0.007971 0.007971 0.184252 O\n0.674590 0.177520 0.401340 O\n0.044459 0.474322 0.650745 O\n0.474322 0.044459 0.650745 O\n0.834597 0.834597 0.898895 O\n0.169328 0.169328 0.397148 O\n0.518661 0.959955 0.154354 O\n0.959955 0.518661 0.154354 O\n0.659925 0.659925 0.403948 O\n0.339085 0.847206 0.901683 O\n0.522272 0.522272 0.161711 O\n0.847206 0.339085 0.901683 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Nb-O",
"density": 4.445368998686228,
"density_atomic": 0.0898773614739769,
"volume": 311.5356252208975,
"volume_molar": 6.700397810124468,
"formula_full": "Li4 Nb3 Cr2 Fe3 O16",
"formula_reduced": "Li4Nb3Cr2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -228.2886723,
"energy_per_atom": -8.153166867857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.5306723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.682873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.848000Z",
"spacegroup": 8
},
{
"id": "mp-554410",
"created_at": "2022-09-04T14:40:53.807577Z",
"structure_string": "Ba2 La1 Ru1 O6\n1.0\n3.040985 5.278218 0.000000\n-3.040985 5.278218 0.000000\n0.000000 3.547451 5.025329\nBa La Ru O\n2 1 1 6\ndirect\n0.751157 0.751157 0.245650 Ba\n0.248843 0.248843 0.754350 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Ru\n0.272670 0.272670 0.278300 O\n0.727330 0.727330 0.721700 O\n0.247651 0.701824 0.794707 O\n0.752349 0.298176 0.205293 O\n0.701824 0.247651 0.794707 O\n0.298176 0.752349 0.205293 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Ru",
"O"
],
"chemical_system": "Ba-La-O-Ru",
"density": 6.285331682313968,
"density_atomic": 0.06198746890180539,
"volume": 161.3229282815377,
"volume_molar": 9.715093819268052,
"formula_full": "Ba2 La1 Ru1 O6",
"formula_reduced": "Ba2LaRuO6",
"formula_anonymous": "ABC2D6",
"energy": -75.52541685,
"energy_per_atom": -7.552541685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.40341685,
"band_gap": 0.2196000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0155076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.725000Z",
"spacegroup": 12
},
{
"id": "mp-561076",
"created_at": "2022-09-04T14:40:53.812742Z",
"structure_string": "La12 Ga4 S20 O4\n1.0\n4.049313 0.000000 0.000000\n0.000000 10.855571 0.000000\n0.000000 0.000000 20.069108\nLa Ga S O\n12 4 20 4\ndirect\n0.750000 0.099418 0.336846 La\n0.250000 0.020329 0.897038 La\n0.250000 0.647348 0.990323 La\n0.750000 0.352652 0.009677 La\n0.250000 0.147348 0.509677 La\n0.750000 0.479671 0.397038 La\n0.750000 0.852652 0.490323 La\n0.250000 0.400582 0.836846 La\n0.750000 0.599418 0.163154 La\n0.250000 0.900582 0.663154 La\n0.750000 0.979671 0.102962 La\n0.250000 0.520329 0.602962 La\n0.250000 0.293513 0.210599 Ga\n0.750000 0.706487 0.789401 Ga\n0.750000 0.206487 0.710599 Ga\n0.250000 0.793513 0.289401 Ga\n0.750000 0.872667 0.965462 S\n0.750000 0.584758 0.879968 S\n0.250000 0.647693 0.738188 S\n0.750000 0.721557 0.615381 S\n0.250000 0.087947 0.211997 S\n0.250000 0.278443 0.384619 S\n0.250000 0.915242 0.379968 S\n0.250000 0.627333 0.465462 S\n0.250000 0.147693 0.761812 S\n0.250000 0.587947 0.288003 S\n0.250000 0.127333 0.034538 S\n0.250000 0.778443 0.115381 S\n0.750000 0.084758 0.620032 S\n0.750000 0.221557 0.884619 S\n0.750000 0.372667 0.534538 S\n0.750000 0.912053 0.788003 S\n0.250000 0.415242 0.120032 S\n0.750000 0.352307 0.261812 S\n0.750000 0.852307 0.238188 S\n0.750000 0.412053 0.711997 S\n0.250000 0.425166 0.957905 O\n0.750000 0.574834 0.042095 O\n0.750000 0.074834 0.457905 O\n0.250000 0.925166 0.542095 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Ga",
"S",
"O"
],
"chemical_system": "Ga-La-O-S",
"density": 4.990060196658525,
"density_atomic": 0.04534171066995321,
"volume": 882.1899176050932,
"volume_molar": 13.281679652176683,
"formula_full": "La12 Ga4 S20 O4",
"formula_reduced": "La3GaS5O",
"formula_anonymous": "ABC3D5",
"energy": -269.67404206,
"energy_per_atom": -6.741851051499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.86604206,
"band_gap": 1.2433999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0481762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.118000Z",
"spacegroup": 62
},
{
"id": "mp-558022",
"created_at": "2022-09-04T14:40:53.818555Z",
"structure_string": "Sr3 B3 P3 O15\n1.0\n3.467682 -6.006202 0.000000\n3.467682 6.006202 0.000000\n0.000000 0.000000 6.895677\nSr B P O\n3 3 3 15\ndirect\n0.000000 0.394110 0.833333 Sr\n0.394110 0.000000 0.166667 Sr\n0.605890 0.605890 0.500000 Sr\n0.098469 0.098469 0.500000 B\n0.000000 0.901531 0.833333 B\n0.901531 0.000000 0.166667 B\n0.595512 0.595512 0.000000 P\n0.404488 0.000000 0.666667 P\n0.000000 0.404488 0.333333 P\n0.956833 0.000000 0.666667 O\n0.862010 0.448836 0.477586 O\n0.043167 0.043167 0.000000 O\n0.850740 0.187537 0.204762 O\n0.812463 0.663203 0.871428 O\n0.336797 0.149260 0.538095 O\n0.413174 0.551164 0.855747 O\n0.586826 0.137990 0.810919 O\n0.187537 0.850740 0.795238 O\n0.663203 0.812463 0.128572 O\n0.551164 0.413174 0.144253 O\n0.448836 0.862010 0.522414 O\n0.000000 0.956833 0.333333 O\n0.137990 0.586826 0.189081 O\n0.149260 0.336797 0.461905 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"B",
"P",
"O"
],
"chemical_system": "B-O-P-Sr",
"density": 3.631654954950762,
"density_atomic": 0.08355359431224985,
"volume": 287.2407847627609,
"volume_molar": 7.207518491059206,
"formula_full": "Sr3 B3 P3 O15",
"formula_reduced": "SrBPO5",
"formula_anonymous": "ABCD5",
"energy": -190.48970501,
"energy_per_atom": -7.937071042083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.18470501,
"band_gap": 5.393599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.782000Z",
"spacegroup": 154
},
{
"id": "mp-1271166",
"created_at": "2022-09-04T14:40:53.819588Z",
"structure_string": "Co4 F12\n1.0\n-2.745342 -1.581510 -2.229164\n5.454507 -0.004072 -6.637302\n-0.010058 -6.247116 4.412352\nCo F\n4 12\ndirect\n0.999626 0.000072 0.499955 Co\n0.000370 0.499923 0.750035 Co\n0.998813 0.999472 0.999722 Co\n0.001210 0.500516 0.250266 Co\n0.499766 0.007593 0.003972 F\n0.500236 0.492435 0.246046 F\n0.499670 0.989622 0.494609 F\n0.500331 0.510362 0.755384 F\n0.999974 0.249999 0.625015 F\n0.001925 0.760423 0.880219 F\n0.000021 0.250015 0.125032 F\n0.998053 0.739573 0.369756 F\n0.999223 0.502425 0.507622 F\n0.000782 0.997637 0.742408 F\n0.001281 0.502527 0.994899 F\n0.998720 0.997405 0.255061 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Co",
"F"
],
"chemical_system": "Co-F",
"density": 3.380254125055497,
"density_atomic": 0.07023771688371729,
"volume": 227.7978372572809,
"volume_molar": 8.573941504918235,
"formula_full": "Co4 F12",
"formula_reduced": "CoF3",
"formula_anonymous": "AB3",
"energy": -85.32773514,
"energy_per_atom": -5.33298344625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.23173514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0077809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.263000Z",
"spacegroup": 65
},
{
"id": "mp-1195686",
"created_at": "2022-09-04T14:40:53.872592Z",
"structure_string": "Ba2 Ho8 Si10 O34\n1.0\n19.943701 0.000000 0.000000\n0.000000 5.570477 0.000000\n0.000000 1.984377 6.632694\nBa Ho Si O\n2 8 10 34\ndirect\n0.250000 0.756383 0.812719 Ba\n0.750000 0.243617 0.187281 Ba\n0.038913 0.698598 0.117000 Ho\n0.538913 0.301402 0.883000 Ho\n0.961087 0.301402 0.883000 Ho\n0.461087 0.698598 0.117000 Ho\n0.158327 0.352016 0.481390 Ho\n0.658327 0.647984 0.518610 Ho\n0.841673 0.647984 0.518610 Ho\n0.341673 0.352016 0.481390 Ho\n0.250000 0.935355 0.281950 Si\n0.750000 0.064645 0.718050 Si\n0.135653 0.229392 0.007172 Si\n0.635653 0.770608 0.992828 Si\n0.864347 0.770608 0.992828 Si\n0.364347 0.229392 0.007172 Si\n0.060827 0.802603 0.595234 Si\n0.560827 0.197397 0.404766 Si\n0.939173 0.197397 0.404766 Si\n0.439173 0.802603 0.595234 Si\n0.250000 0.134266 0.416145 O\n0.750000 0.865734 0.583855 O\n0.250000 0.641281 0.418611 O\n0.750000 0.358719 0.581389 O\n0.183619 0.981418 0.130701 O\n0.683619 0.018582 0.869299 O\n0.816381 0.018582 0.869299 O\n0.316381 0.981418 0.130701 O\n0.173496 0.361539 0.795223 O\n0.673496 0.638461 0.204777 O\n0.826504 0.638461 0.204777 O\n0.326504 0.361539 0.795223 O\n0.129877 0.422419 0.147746 O\n0.629877 0.577581 0.852254 O\n0.870123 0.577581 0.852254 O\n0.370123 0.422419 0.147746 O\n0.063086 0.102536 0.981773 O\n0.563086 0.897464 0.018227 O\n0.936914 0.897464 0.018227 O\n0.436914 0.102536 0.981773 O\n0.128172 0.958587 0.614861 O\n0.628172 0.041413 0.385139 O\n0.871828 0.041413 0.385139 O\n0.371828 0.958587 0.614861 O\n0.033570 0.625329 0.813699 O\n0.533570 0.374671 0.186301 O\n0.966430 0.374671 0.186301 O\n0.466430 0.625329 0.813699 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.073421 0.629716 0.439872 O\n0.573421 0.370284 0.560128 O\n0.926579 0.370284 0.560128 O\n0.426579 0.629716 0.439872 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Si",
"O"
],
"chemical_system": "Ba-Ho-O-Si",
"density": 5.451104466122254,
"density_atomic": 0.07328340810678767,
"volume": 736.8652931822148,
"volume_molar": 8.217604660559196,
"formula_full": "Ba2 Ho8 Si10 O34",
"formula_reduced": "BaHo4Si5O17",
"formula_anonymous": "AB4C5D17",
"energy": -459.80164763,
"energy_per_atom": -8.514845326481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.44364763,
"band_gap": 4.7704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.543000Z",
"spacegroup": 11
},
{
"id": "mp-775980",
"created_at": "2022-09-04T14:40:53.876119Z",
"structure_string": "Zr12 O24\n1.0\n4.957159 0.000000 0.000000\n0.000000 5.916337 0.000000\n0.000000 0.000000 16.316733\nZr O\n12 24\ndirect\n0.002462 0.345849 0.084053 Zr\n0.000000 0.017065 0.250000 Zr\n0.997538 0.345849 0.415947 Zr\n0.000000 0.982935 0.750000 Zr\n0.002462 0.654151 0.584053 Zr\n0.997538 0.654151 0.915947 Zr\n0.502462 0.154151 0.915947 Zr\n0.497538 0.154151 0.584053 Zr\n0.500000 0.482935 0.750000 Zr\n0.502462 0.845849 0.415947 Zr\n0.497538 0.845849 0.084053 Zr\n0.500000 0.517065 0.250000 Zr\n0.202783 0.628805 0.030218 O\n0.202783 0.371195 0.530218 O\n0.280800 0.193510 0.695934 O\n0.280800 0.806490 0.195934 O\n0.209297 0.067601 0.362649 O\n0.209297 0.932399 0.862649 O\n0.290703 0.567601 0.362649 O\n0.290703 0.432399 0.862649 O\n0.219200 0.306490 0.195934 O\n0.219200 0.693510 0.695934 O\n0.297217 0.128805 0.030218 O\n0.297217 0.871195 0.530218 O\n0.702783 0.128805 0.469782 O\n0.702783 0.871195 0.969782 O\n0.780800 0.306490 0.304066 O\n0.780800 0.693510 0.804066 O\n0.709297 0.432399 0.637351 O\n0.709297 0.567601 0.137351 O\n0.790703 0.067601 0.137351 O\n0.790703 0.932399 0.637351 O\n0.719200 0.193510 0.804066 O\n0.719200 0.806490 0.304066 O\n0.797217 0.371195 0.969782 O\n0.797217 0.628805 0.469782 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 5.131005222681535,
"density_atomic": 0.07522869721016305,
"volume": 478.5407874262186,
"volume_molar": 8.005111059116462,
"formula_full": "Zr12 O24",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -356.78080868,
"energy_per_atom": -9.91057801888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.29280868,
"band_gap": 3.576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.716000Z",
"spacegroup": 60
},
{
"id": "mp-1215022",
"created_at": "2022-09-04T14:40:53.878484Z",
"structure_string": "Ag2 Sb2 O24\n1.0\n7.666245 0.000000 0.000000\n0.000000 7.666245 0.000000\n0.000000 0.000000 7.435820\nAg Sb O\n2 2 24\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.627256 0.147203 0.990739 O\n0.372744 0.852797 0.990739 O\n0.647203 0.872744 0.490739 O\n0.872744 0.352797 0.509261 O\n0.352797 0.127256 0.490739 O\n0.127256 0.647203 0.509261 O\n0.852797 0.627256 0.009261 O\n0.147203 0.372744 0.009261 O\n0.283237 0.976350 0.050858 O\n0.716763 0.023650 0.050858 O\n0.476350 0.216763 0.550858 O\n0.216763 0.523650 0.449142 O\n0.523650 0.783237 0.550858 O\n0.783237 0.476350 0.449142 O\n0.023650 0.283237 0.949142 O\n0.976350 0.716763 0.949142 O\n0.177537 0.080526 0.662469 O\n0.822463 0.919474 0.662469 O\n0.580526 0.322463 0.162469 O\n0.322463 0.419474 0.837531 O\n0.419474 0.677537 0.162469 O\n0.677537 0.580526 0.837531 O\n0.919474 0.177537 0.337531 O\n0.080526 0.822463 0.337531 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"O"
],
"chemical_system": "Ag-O-Sb",
"density": 3.2041074372222993,
"density_atomic": 0.0640713351690195,
"volume": 437.0129001703539,
"volume_molar": 9.399118567006068,
"formula_full": "Ag2 Sb2 O24",
"formula_reduced": "AgSbO12",
"formula_anonymous": "ABC12",
"energy": -134.6333258,
"energy_per_atom": -4.808333064285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.7693258,
"band_gap": 0.1423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.273000Z",
"spacegroup": 86
},
{
"id": "mp-753924",
"created_at": "2022-09-04T14:40:53.880419Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.184907 0.000000 0.000000\n0.000000 8.240662 0.000000\n0.000000 2.331804 8.136059\nLi Co P O\n2 4 4 16\ndirect\n0.329777 0.497827 0.280934 Li\n0.670223 0.497827 0.780934 Li\n0.313453 0.116772 0.212531 Co\n0.825708 0.644828 0.380149 Co\n0.686547 0.116772 0.712531 Co\n0.174292 0.644828 0.880149 Co\n0.669544 0.751351 0.010743 P\n0.815471 0.262713 0.333695 P\n0.330456 0.751351 0.510743 P\n0.184529 0.262713 0.833695 P\n0.193856 0.129607 0.005323 O\n0.390962 0.685069 0.055003 O\n0.663057 0.195148 0.208125 O\n0.805229 0.785456 0.157922 O\n0.105812 0.289610 0.278187 O\n0.694808 0.429268 0.347271 O\n0.806144 0.129607 0.505323 O\n0.189719 0.620020 0.438746 O\n0.333731 0.922424 0.372821 O\n0.609038 0.685069 0.555003 O\n0.336943 0.195148 0.708125 O\n0.194771 0.785456 0.657922 O\n0.894188 0.289610 0.778187 O\n0.305192 0.429268 0.847271 O\n0.810281 0.620020 0.938746 O\n0.666269 0.922424 0.872821 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.006961222373138,
"density_atomic": 0.07479217901546407,
"volume": 347.62993059239824,
"volume_molar": 8.051832209294048,
"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -191.16369724,
"energy_per_atom": -7.352449893846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.61969724,
"band_gap": 0.3360999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.362000Z",
"spacegroup": 7
}
]
}