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=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12140",
"results": [
{
"id": "mp-1235944",
"created_at": "2022-09-04T14:47:16.875514Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.603472 -0.060415 -0.079892\n-2.852588 5.773843 -0.605155\n-0.095626 -0.930127 7.408384\nBa Li Ti O\n3 1 3 8\ndirect\n0.977431 0.940525 0.040284 Ba\n0.294814 0.589521 0.704028 Ba\n0.698757 0.380880 0.318050 Ba\n0.484776 0.991153 0.489337 Li\n0.967701 0.970422 0.543273 Ti\n0.321216 0.607275 0.174589 Ti\n0.644064 0.287896 0.850766 Ti\n0.008940 0.523669 0.002205 O\n0.193380 0.383922 0.306005 O\n0.529209 0.048003 0.969035 O\n0.669497 0.840189 0.332921 O\n0.341291 0.177109 0.642192 O\n0.511709 0.507387 0.990559 O\n0.861601 0.726913 0.655561 O\n0.828943 0.191806 0.647895 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 4.879343393956297,
"density_atomic": 0.06383052483975543,
"volume": 234.9972844130146,
"volume_molar": 9.434578166352852,
"formula_full": "Ba3 Li1 Ti3 O8",
"formula_reduced": "Ba3LiTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -116.56746411,
"energy_per_atom": -7.771164274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.07146411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1976449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.501000Z",
"spacegroup": 1
},
{
"id": "mp-1190747",
"created_at": "2022-09-04T14:47:17.073111Z",
"structure_string": "Ta2 Fe1 N6 F12\n1.0\n0.000000 6.337109 6.337109\n6.337109 0.000000 6.337109\n6.337109 6.337109 0.000000\nTa Fe N F\n2 1 6 12\ndirect\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Fe\n0.658771 0.658771 0.341229 N\n0.341229 0.658771 0.341229 N\n0.658771 0.341229 0.341229 N\n0.341229 0.341229 0.658771 N\n0.658771 0.341229 0.658771 N\n0.341229 0.658771 0.658771 N\n0.901266 0.901266 0.598734 F\n0.598734 0.901266 0.598734 F\n0.901266 0.598734 0.598734 F\n0.598734 0.598734 0.901266 F\n0.901266 0.598734 0.901266 F\n0.598734 0.901266 0.901266 F\n0.098734 0.098734 0.401266 F\n0.401266 0.098734 0.401266 F\n0.098734 0.401266 0.401266 F\n0.401266 0.401266 0.098734 F\n0.098734 0.401266 0.098734 F\n0.401266 0.098734 0.098734 F\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ta",
"Fe",
"N",
"F"
],
"chemical_system": "F-Fe-N-Ta",
"density": 2.3808207306653997,
"density_atomic": 0.04125872162895409,
"volume": 508.983293007868,
"volume_molar": 14.596043023722405,
"formula_full": "Ta2 Fe1 N6 F12",
"formula_reduced": "Ta2Fe(NF2)6",
"formula_anonymous": "AB2C6D12",
"energy": -121.62031096,
"energy_per_atom": -5.791443379047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.82031096,
"band_gap": 0.0130999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0672757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.714000Z",
"spacegroup": 225
},
{
"id": "mp-1333926",
"created_at": "2022-09-04T14:47:16.742728Z",
"structure_string": "Ca6 W12 O24\n1.0\n6.638563 0.000000 0.000000\n-3.296972 5.803896 0.000000\n-0.261182 -0.304294 16.100571\nCa W O\n6 12 24\ndirect\n0.839560 0.690400 0.958784 Ca\n0.505876 0.999450 0.624847 Ca\n0.179256 0.342530 0.665076 Ca\n0.161642 0.312311 0.281382 Ca\n0.491186 0.008698 0.002392 Ca\n0.500904 0.981064 0.375945 Ca\n0.337895 0.690693 0.831340 W\n0.834522 0.190902 0.836513 W\n0.004447 0.989778 0.499354 W\n0.345883 0.196319 0.836561 W\n0.502400 0.487818 0.499695 W\n0.833164 0.647880 0.334082 W\n0.913498 0.742635 0.708058 W\n0.653062 0.317124 0.168535 W\n0.004054 0.487144 0.497422 W\n0.158460 0.817077 0.165919 W\n0.657337 0.812116 0.168772 W\n0.102914 0.340289 0.042265 W\n0.640315 0.320798 0.905784 O\n0.502306 0.025158 0.766626 O\n0.201772 0.886751 0.899024 O\n0.656342 0.873547 0.905129 O\n0.309867 0.630036 0.564911 O\n0.004163 0.490444 0.751824 O\n0.164578 0.318137 0.429497 O\n0.461205 0.483189 0.765822 O\n0.185049 0.369742 0.903765 O\n0.868442 0.190030 0.563735 O\n0.326086 0.176676 0.570401 O\n0.019311 0.051863 0.766328 O\n0.969673 0.931241 0.249055 O\n0.687994 0.793721 0.422923 O\n0.126672 0.787867 0.425875 O\n0.819149 0.644969 0.101708 O\n0.845301 0.650410 0.569362 O\n0.538537 0.508908 0.247772 O\n0.976882 0.506228 0.244854 O\n0.696570 0.360853 0.424830 O\n0.324681 0.140211 0.100270 O\n0.805560 0.131941 0.101268 O\n0.494439 0.986311 0.235852 O\n0.349054 0.686746 0.086444 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.576740809886785,
"density_atomic": 0.06770399709608095,
"volume": 620.3474211485096,
"volume_molar": 8.894808310141253,
"formula_full": "Ca6 W12 O24",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -368.82397317,
"energy_per_atom": -8.781523170714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.07997317,
"band_gap": 0.4181000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.000501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.810000Z",
"spacegroup": 1
},
{
"id": "mp-1025252",
"created_at": "2022-09-04T14:47:16.747402Z",
"structure_string": "Cs2 Mn1 Cl4\n1.0\n-2.612579 2.612579 8.539798\n2.612579 -2.612579 8.539798\n2.612579 2.612579 -8.539798\nCs Mn Cl\n2 1 4\ndirect\n0.356477 0.356477 0.000000 Cs\n0.643523 0.643523 0.000000 Cs\n0.000000 0.000000 0.000000 Mn\n0.147189 0.147189 0.000000 Cl\n0.852811 0.852811 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"Cl"
],
"chemical_system": "Cl-Cs-Mn",
"density": 3.294364201117717,
"density_atomic": 0.030022827250142204,
"volume": 233.15592304741534,
"volume_molar": 20.05853982313233,
"formula_full": "Cs2 Mn1 Cl4",
"formula_reduced": "Cs2MnCl4",
"formula_anonymous": "AB2C4",
"energy": -32.16878099,
"energy_per_atom": -4.595540141428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.71278099,
"band_gap": 1.2688,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0044635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.998000Z",
"spacegroup": 139
},
{
"id": "mp-1247695",
"created_at": "2022-09-04T14:47:16.754065Z",
"structure_string": "Ca8 Ti1 Mn7 O22\n1.0\n7.699512 0.000000 0.000000\n0.000000 7.699512 0.000000\n0.000000 0.000000 7.651531\nCa Ti Mn O\n8 1 7 22\ndirect\n0.251793 0.251793 0.252194 Ca\n0.254914 0.254914 0.740318 Ca\n0.251793 0.748207 0.252194 Ca\n0.254914 0.745086 0.740318 Ca\n0.748207 0.251793 0.252194 Ca\n0.745086 0.254914 0.740318 Ca\n0.748207 0.748207 0.252194 Ca\n0.745086 0.745086 0.740318 Ca\n0.000000 0.000000 0.985238 Ti\n0.000000 0.000000 0.495260 Mn\n0.000000 0.500000 0.009370 Mn\n0.000000 0.500000 0.493379 Mn\n0.500000 0.000000 0.009370 Mn\n0.500000 0.000000 0.493379 Mn\n0.500000 0.500000 0.995325 Mn\n0.500000 0.500000 0.502732 Mn\n0.000000 0.000000 0.754062 O\n0.000000 0.500000 0.250989 O\n0.000000 0.500000 0.751898 O\n0.500000 0.000000 0.250989 O\n0.500000 0.000000 0.751898 O\n0.500000 0.500000 0.749847 O\n0.246529 0.000000 0.024524 O\n0.247514 0.000000 0.481729 O\n0.254240 0.500000 0.023184 O\n0.254460 0.500000 0.479618 O\n0.753471 0.000000 0.024524 O\n0.752486 0.000000 0.481729 O\n0.745760 0.500000 0.023184 O\n0.745540 0.500000 0.479618 O\n0.000000 0.246529 0.024524 O\n0.000000 0.247514 0.481729 O\n0.000000 0.753471 0.024524 O\n0.000000 0.752486 0.481729 O\n0.500000 0.254240 0.023184 O\n0.500000 0.254460 0.479618 O\n0.500000 0.745760 0.023184 O\n0.500000 0.745540 0.479618 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.0453301473591825,
"density_atomic": 0.08377392317106906,
"volume": 453.60177202639505,
"volume_molar": 7.188562421390478,
"formula_full": "Ca8 Ti1 Mn7 O22",
"formula_reduced": "Ca8TiMn7O22",
"formula_anonymous": "AB7C8D22",
"energy": -295.49859803000004,
"energy_per_atom": -7.776278895526317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.70859803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0000482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.627000Z",
"spacegroup": 99
},
{
"id": "mp-977378",
"created_at": "2022-09-04T14:47:16.756451Z",
"structure_string": "Er1 Cd1 Ag2\n1.0\n0.000000 3.488146 3.488146\n3.488146 0.000000 3.488146\n3.488146 3.488146 0.000000\nEr Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Er",
"density": 9.691628338041133,
"density_atomic": 0.04712442153791961,
"volume": 84.88167853225147,
"volume_molar": 12.779235401657212,
"formula_full": "Er1 Cd1 Ag2",
"formula_reduced": "ErCdAg2",
"formula_anonymous": "ABC2",
"energy": -12.28916171,
"energy_per_atom": -3.0722904275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.28916171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.002000Z",
"spacegroup": 225
},
{
"id": "mp-1221224",
"created_at": "2022-09-04T14:47:16.759344Z",
"structure_string": "Na3 Br1 Cl2\n1.0\n2.056849 -3.562567 0.000000\n2.056849 3.562567 0.000000\n0.000000 0.000000 10.084490\nNa Br Cl\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.175369 Na\n0.666667 0.333333 0.824631 Na\n0.000000 0.000000 0.000000 Br\n0.333333 0.666667 0.663435 Cl\n0.666667 0.333333 0.336565 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Na",
"density": 2.4693719626633,
"density_atomic": 0.04059774061329101,
"volume": 147.79147581517634,
"volume_molar": 14.833684508118793,
"formula_full": "Na3 Br1 Cl2",
"formula_reduced": "Na3BrCl2",
"formula_anonymous": "AB2C3",
"energy": -21.40414627,
"energy_per_atom": -3.5673577116666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.64214627,
"band_gap": 4.1498,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0158397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.587000Z",
"spacegroup": 164
},
{
"id": "mp-1177694",
"created_at": "2022-09-04T14:47:16.763641Z",
"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.261428 0.000000 0.000000\n-1.699917 4.984157 0.000000\n-1.752988 -2.470474 8.995087\nLi Fe O F\n6 4 2 10\ndirect\n0.794490 0.539600 0.083320 Li\n0.875640 0.121992 0.241850 Li\n0.540232 0.787594 0.582963 Li\n0.466071 0.216872 0.436878 Li\n0.113861 0.863059 0.729425 Li\n0.217203 0.462686 0.925899 Li\n0.292392 0.043391 0.082478 Fe\n0.039500 0.290477 0.583595 Fe\n0.369397 0.622628 0.239742 Fe\n0.709519 0.963809 0.926987 Fe\n0.045080 0.296474 0.085298 O\n0.546630 0.794747 0.082922 O\n0.125439 0.889221 0.253915 F\n0.800979 0.528017 0.583160 F\n0.621203 0.357961 0.249959 F\n0.678151 0.968155 0.420975 F\n0.360041 0.650566 0.743889 F\n0.241380 0.451910 0.421890 F\n0.277194 0.052359 0.583480 F\n0.447962 0.212579 0.912212 F\n0.876683 0.087445 0.746591 F\n0.977618 0.715125 0.915902 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.4283505387790623,
"density_atomic": 0.09326570274155764,
"volume": 235.88521131892108,
"volume_molar": 6.45697248074949,
"formula_full": "Li6 Fe4 O2 F10",
"formula_reduced": "Li3Fe2OF5",
"formula_anonymous": "AB2C3D5",
"energy": -131.70445884,
"energy_per_atom": -5.986566310909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.68645884,
"band_gap": 2.8709,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0037953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.747000Z",
"spacegroup": 1
},
{
"id": "mp-1227812",
"created_at": "2022-09-04T14:47:16.775492Z",
"structure_string": "Ca2 Al4 Si8 O30\n1.0\n7.676736 0.000000 0.000000\n2.750554 9.714456 0.000000\n2.812812 0.483958 9.719535\nCa Al Si O\n2 4 8 30\ndirect\n0.754535 0.258773 0.262821 Ca\n0.245465 0.741227 0.737179 Ca\n0.736686 0.179538 0.571611 Al\n0.739565 0.569289 0.178905 Al\n0.263314 0.820462 0.428389 Al\n0.260435 0.430711 0.821095 Al\n0.331109 0.300411 0.534600 Si\n0.333640 0.533255 0.299735 Si\n0.668891 0.699589 0.465400 Si\n0.666360 0.466745 0.700265 Si\n0.159419 0.143769 0.378382 Si\n0.160470 0.377754 0.143535 Si\n0.840581 0.856231 0.621618 Si\n0.839530 0.622246 0.856465 Si\n0.275387 0.447257 0.447100 O\n0.724613 0.552743 0.552900 O\n0.719432 0.303901 0.681398 O\n0.725449 0.677912 0.303231 O\n0.280568 0.696099 0.318602 O\n0.274551 0.322088 0.696769 O\n0.929151 0.173126 0.420407 O\n0.930697 0.418742 0.174130 O\n0.070849 0.826874 0.579593 O\n0.069303 0.581258 0.825870 O\n0.222201 0.194431 0.501718 O\n0.225059 0.500972 0.193694 O\n0.777799 0.805569 0.498282 O\n0.774941 0.499028 0.806306 O\n0.256766 0.983793 0.351131 O\n0.258248 0.352246 0.983293 O\n0.743234 0.016207 0.648869 O\n0.741752 0.647754 0.016707 O\n0.220687 0.234578 0.234813 O\n0.779313 0.765422 0.765187 O\n0.559152 0.235405 0.478507 O\n0.561775 0.474516 0.235291 O\n0.440848 0.764595 0.521493 O\n0.438225 0.525484 0.764709 O\n0.902600 0.157037 0.023503 O\n0.097400 0.842963 0.976497 O\n0.343383 0.915724 0.854144 O\n0.222306 0.910468 0.972274 O\n0.656617 0.084276 0.145856 O\n0.777694 0.089532 0.027726 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.045207983401112,
"density_atomic": 0.060703271503289385,
"volume": 724.8373754883331,
"volume_molar": 9.920619780226627,
"formula_full": "Ca2 Al4 Si8 O30",
"formula_reduced": "CaAl2Si4O15",
"formula_anonymous": "AB2C4D15",
"energy": -318.79002887,
"energy_per_atom": -7.2452279288636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.79002887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.656000Z",
"spacegroup": 2
},
{
"id": "mp-1080740",
"created_at": "2022-09-04T14:47:17.343011Z",
"structure_string": "Pr3 Mg3 Pd3\n1.0\n3.858772 -6.683589 0.000000\n3.858772 6.683589 0.000000\n0.000000 0.000000 4.121679\nPr Mg Pd\n3 3 3\ndirect\n0.414700 0.414700 0.500000 Pr\n0.585300 0.000000 0.500000 Pr\n0.000000 0.585300 0.500000 Pr\n0.760186 0.760186 0.000000 Mg\n0.239814 0.000000 0.000000 Mg\n0.000000 0.239814 0.000000 Mg\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd-Pr",
"density": 6.364866624061213,
"density_atomic": 0.042333043625612056,
"volume": 212.59988012189325,
"volume_molar": 14.225626707257412,
"formula_full": "Pr3 Mg3 Pd3",
"formula_reduced": "PrMgPd",
"formula_anonymous": "ABC",
"energy": -40.47978991,
"energy_per_atom": -4.4977544344444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.47978991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0512518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.235000Z",
"spacegroup": 189
},
{
"id": "mp-1190773",
"created_at": "2022-09-04T14:47:16.793169Z",
"structure_string": "Y8 Si12 Rh4\n1.0\n4.090243 -7.084508 0.000000\n4.090243 7.084508 0.000000\n0.000000 0.000000 7.942550\nY Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.508585 0.491415 0.250000 Y\n0.508585 0.017170 0.250000 Y\n0.982830 0.491415 0.250000 Y\n0.491415 0.508585 0.750000 Y\n0.491415 0.982830 0.750000 Y\n0.017170 0.508585 0.750000 Y\n0.166929 0.833071 0.499468 Si\n0.166929 0.333858 0.499468 Si\n0.666142 0.833071 0.499468 Si\n0.833071 0.166929 0.500532 Si\n0.833071 0.666142 0.500532 Si\n0.333858 0.166929 0.500532 Si\n0.833071 0.166929 0.999468 Si\n0.833071 0.666142 0.999468 Si\n0.333858 0.166929 0.999468 Si\n0.166929 0.833071 0.000532 Si\n0.166929 0.333858 0.000532 Si\n0.666142 0.833071 0.000532 Si\n0.333333 0.666667 0.468108 Rh\n0.666667 0.333333 0.531892 Rh\n0.666667 0.333333 0.968108 Rh\n0.333333 0.666667 0.031892 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Y",
"density": 5.266497724326837,
"density_atomic": 0.052138974319096615,
"volume": 460.3082495086535,
"volume_molar": 11.5501711313763,
"formula_full": "Y8 Si12 Rh4",
"formula_reduced": "Y2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -168.84094514,
"energy_per_atom": -7.035039380833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.84094514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.778000Z",
"spacegroup": 194
},
{
"id": "mp-776082",
"created_at": "2022-09-04T14:47:16.882117Z",
"structure_string": "Ti6 Nb2 O16\n1.0\n2.987225 -5.174026 0.000000\n2.987225 5.174026 0.000000\n0.000000 0.000000 9.401404\nTi Nb O\n6 2 16\ndirect\n0.662634 0.831317 0.214089 Ti\n0.337366 0.168683 0.714089 Ti\n0.831317 0.168683 0.714089 Ti\n0.168683 0.831317 0.214089 Ti\n0.168683 0.337366 0.214089 Ti\n0.831317 0.662634 0.714089 Ti\n0.333333 0.666667 0.490535 Nb\n0.666667 0.333333 0.990535 Nb\n0.169255 0.830745 0.600480 O\n0.042768 0.521384 0.336132 O\n0.333333 0.666667 0.105977 O\n0.000000 0.000000 0.309380 O\n0.000000 0.000000 0.809380 O\n0.169255 0.338510 0.600480 O\n0.478616 0.957232 0.336132 O\n0.478616 0.521384 0.336132 O\n0.338510 0.169255 0.100480 O\n0.661490 0.830745 0.600480 O\n0.521384 0.478616 0.836132 O\n0.521384 0.042768 0.836132 O\n0.666667 0.333333 0.605977 O\n0.830745 0.661490 0.100480 O\n0.957232 0.478616 0.836132 O\n0.830745 0.169255 0.100480 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.165435811117882,
"density_atomic": 0.08258325345175481,
"volume": 290.6158209669085,
"volume_molar": 7.292205753940342,
"formula_full": "Ti6 Nb2 O16",
"formula_reduced": "Ti3NbO8",
"formula_anonymous": "AB3C8",
"energy": -224.93888845,
"energy_per_atom": -9.372453685416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.94688845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8931723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.307000Z",
"spacegroup": 186
}
]
}