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=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12154",
"results": [
{
"id": "mp-510564",
"created_at": "2022-09-04T14:47:18.569991Z",
"structure_string": "Nd1 In5 Rh1\n1.0\n4.734198 0.000000 0.000000\n0.000000 4.734198 0.000000\n0.000000 0.000000 7.688127\nNd In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.303427 In\n0.500000 0.000000 0.303427 In\n0.000000 0.500000 0.696573 In\n0.500000 0.000000 0.696573 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Nd",
"In",
"Rh"
],
"chemical_system": "In-Nd-Rh",
"density": 7.914153795686466,
"density_atomic": 0.04062418450115558,
"volume": 172.31115125033168,
"volume_molar": 14.82402867638782,
"formula_full": "Nd1 In5 Rh1",
"formula_reduced": "NdIn5Rh",
"formula_anonymous": "ABC5",
"energy": -28.97881853,
"energy_per_atom": -4.1398312185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.97881853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0199231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.629000Z",
"spacegroup": 123
},
{
"id": "mp-8952",
"created_at": "2022-09-04T14:47:18.802859Z",
"structure_string": "Ho4 As4 Pd4\n1.0\n4.129004 0.000000 0.000000\n0.000000 7.047071 0.000000\n0.000000 0.000000 7.954769\nHo As Pd\n4 4 4\ndirect\n0.250000 0.031124 0.191055 Ho\n0.750000 0.968876 0.808945 Ho\n0.250000 0.531124 0.308945 Ho\n0.750000 0.468876 0.691055 Ho\n0.250000 0.748471 0.620963 As\n0.750000 0.251529 0.379037 As\n0.250000 0.248471 0.879037 As\n0.750000 0.751529 0.120963 As\n0.750000 0.357063 0.062267 Pd\n0.250000 0.642937 0.937733 Pd\n0.750000 0.857063 0.437733 Pd\n0.250000 0.142937 0.562267 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"As",
"Pd"
],
"chemical_system": "As-Ho-Pd",
"density": 9.93676091471637,
"density_atomic": 0.05184414573457295,
"volume": 231.46297098685997,
"volume_molar": 11.615854933422225,
"formula_full": "Ho4 As4 Pd4",
"formula_reduced": "HoAsPd",
"formula_anonymous": "ABC",
"energy": -71.98668794,
"energy_per_atom": -5.998890661666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.98668794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.846000Z",
"spacegroup": 62
},
{
"id": "mp-579071",
"created_at": "2022-09-04T14:47:18.573504Z",
"structure_string": "Ba2 Eu4 Mn4 O14\n1.0\n2.828651 -10.039979 0.000000\n2.828651 10.039979 0.000000\n0.000000 0.000000 5.598318\nBa Eu Mn O\n2 4 4 14\ndirect\n0.747583 0.747583 0.750000 Ba\n0.252417 0.252417 0.250000 Ba\n0.447838 0.082517 0.250000 Eu\n0.082517 0.447838 0.250000 Eu\n0.917483 0.552162 0.750000 Eu\n0.552162 0.917483 0.750000 Eu\n0.651712 0.851163 0.250000 Mn\n0.348288 0.148837 0.750000 Mn\n0.148837 0.348288 0.750000 Mn\n0.851163 0.651712 0.250000 Mn\n0.398951 0.601049 0.000000 O\n0.601049 0.398951 0.500000 O\n0.916441 0.513737 0.250000 O\n0.083559 0.486263 0.750000 O\n0.110876 0.889124 0.500000 O\n0.889124 0.110876 0.000000 O\n0.767621 0.767621 0.250000 O\n0.398951 0.601049 0.500000 O\n0.486263 0.083559 0.750000 O\n0.889124 0.110876 0.500000 O\n0.601049 0.398951 0.000000 O\n0.110876 0.889124 0.000000 O\n0.513737 0.916441 0.250000 O\n0.232379 0.232379 0.750000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Mn",
"O"
],
"chemical_system": "Ba-Eu-Mn-O",
"density": 6.9258965569496524,
"density_atomic": 0.0754764578517945,
"volume": 317.9799461061935,
"volume_molar": 7.978833309619629,
"formula_full": "Ba2 Eu4 Mn4 O14",
"formula_reduced": "BaEu2Mn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -216.02956141,
"energy_per_atom": -9.001231725416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.73956141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9998723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.846000Z",
"spacegroup": 63
},
{
"id": "mp-1743",
"created_at": "2022-09-04T14:47:18.583618Z",
"structure_string": "Mo5 As4\n1.0\n-4.845038 4.845038 1.650086\n4.845038 -4.845038 1.650086\n4.845038 4.845038 -1.650086\nMo As\n5 4\ndirect\n0.379161 0.298865 0.678027 Mo\n0.298865 0.620839 0.919704 Mo\n0.701135 0.379161 0.080296 Mo\n0.620839 0.701135 0.321973 Mo\n0.000000 0.000000 0.000000 Mo\n0.285753 0.057254 0.343008 As\n0.057254 0.714247 0.771501 As\n0.942746 0.285753 0.228499 As\n0.714247 0.942746 0.656992 As\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Mo",
"As"
],
"chemical_system": "As-Mo",
"density": 8.352971018830312,
"density_atomic": 0.058087349909213555,
"volume": 154.93907045279855,
"volume_molar": 10.367387683225664,
"formula_full": "Mo5 As4",
"formula_reduced": "Mo5As4",
"formula_anonymous": "A4B5",
"energy": -75.43054802,
"energy_per_atom": -8.381172002222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.43054802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.992000Z",
"spacegroup": 87
},
{
"id": "mp-1204334",
"created_at": "2022-09-04T14:47:18.588866Z",
"structure_string": "Sm6 Co8 Ge26\n1.0\n8.858489 0.000000 0.000000\n0.000000 8.858489 0.000000\n0.000000 0.000000 8.858489\nSm Co Ge\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Sm\n0.500000 0.250000 0.000000 Sm\n0.750000 0.000000 0.500000 Sm\n0.000000 0.500000 0.250000 Sm\n0.500000 0.750000 0.000000 Sm\n0.250000 0.000000 0.500000 Sm\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.801176 0.346796 0.500000 Ge\n0.653204 0.500000 0.801176 Ge\n0.500000 0.198824 0.653204 Ge\n0.198824 0.653204 0.500000 Ge\n0.346796 0.500000 0.198824 Ge\n0.500000 0.801176 0.346796 Ge\n0.801176 0.653204 0.500000 Ge\n0.653204 0.500000 0.198824 Ge\n0.198824 0.346796 0.500000 Ge\n0.346796 0.500000 0.801176 Ge\n0.500000 0.801176 0.653204 Ge\n0.500000 0.198824 0.346796 Ge\n0.301176 0.000000 0.846796 Ge\n0.153204 0.301176 0.000000 Ge\n0.000000 0.153204 0.698824 Ge\n0.698824 0.000000 0.153204 Ge\n0.846796 0.698824 0.000000 Ge\n0.000000 0.846796 0.301176 Ge\n0.301176 0.000000 0.153204 Ge\n0.153204 0.698824 0.000000 Ge\n0.698824 0.000000 0.846796 Ge\n0.846796 0.301176 0.000000 Ge\n0.000000 0.153204 0.301176 Ge\n0.000000 0.846796 0.698824 Ge\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Sm",
"density": 7.792726928825435,
"density_atomic": 0.05754148167612314,
"volume": 695.1506779951065,
"volume_molar": 10.465738080739918,
"formula_full": "Sm6 Co8 Ge26",
"formula_reduced": "Sm3Co4Ge13",
"formula_anonymous": "A3B4C13",
"energy": -221.80959038,
"energy_per_atom": -5.5452397595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.80959038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.749000Z",
"spacegroup": 223
},
{
"id": "mp-1191893",
"created_at": "2022-09-04T14:47:18.596917Z",
"structure_string": "Ce8 P16\n1.0\n-8.615157 0.000000 -0.014012\n-0.017838 0.000000 -8.533896\n4.316497 -6.790062 4.273954\nCe P\n8 16\ndirect\n0.244047 0.093052 0.915837 Ce\n0.328210 0.677215 0.084163 Ce\n0.725220 0.475053 0.084021 Ce\n0.641200 0.891032 0.915979 Ce\n0.882022 0.492950 0.552151 Ce\n0.329871 0.440799 0.447849 Ce\n0.707856 0.122421 0.616804 Ce\n0.091052 0.005617 0.383196 Ce\n0.119553 0.625977 0.251449 P\n0.868104 0.874527 0.748551 P\n0.006672 0.305509 0.058940 P\n0.947731 0.746569 0.941060 P\n0.264911 0.707066 0.744183 P\n0.520728 0.462884 0.255817 P\n0.929843 0.242004 0.232313 P\n0.697530 0.509691 0.767687 P\n0.061566 0.732342 0.491706 P\n0.569860 0.740636 0.508294 P\n0.343427 0.063799 0.261471 P\n0.081956 0.302328 0.738529 P\n0.711025 0.862771 0.250494 P\n0.460532 0.112277 0.749506 P\n0.597148 0.098347 0.255213 P\n0.341935 0.343134 0.744787 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"P"
],
"chemical_system": "Ce-P",
"density": 5.377051569496916,
"density_atomic": 0.048076012130442186,
"volume": 499.20945886447544,
"volume_molar": 12.526290125022086,
"formula_full": "Ce8 P16",
"formula_reduced": "CeP2",
"formula_anonymous": "AB2",
"energy": -158.16478776,
"energy_per_atom": -6.59019949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.16478776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9053195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.655000Z",
"spacegroup": 9
},
{
"id": "mp-571514",
"created_at": "2022-09-04T14:47:18.598738Z",
"structure_string": "Cd8 I16\n1.0\n2.165350 -3.750497 0.000000\n2.165350 3.750497 0.000000\n0.000000 0.000000 59.400964\nCd I\n8 16\ndirect\n0.000000 0.000000 0.781249 Cd\n0.000000 0.000000 0.406230 Cd\n0.000000 0.000000 0.906226 Cd\n0.666667 0.333333 0.031286 Cd\n0.000000 0.000000 0.156229 Cd\n0.000000 0.000000 0.656228 Cd\n0.666667 0.333333 0.281288 Cd\n0.000000 0.000000 0.531251 Cd\n0.333333 0.666667 0.810327 I\n0.333333 0.666667 0.560327 I\n0.666667 0.333333 0.127150 I\n0.000000 0.000000 0.252233 I\n0.333333 0.666667 0.060350 I\n0.666667 0.333333 0.877147 I\n0.333333 0.666667 0.435313 I\n0.666667 0.333333 0.752177 I\n0.333333 0.666667 0.185310 I\n0.666667 0.333333 0.502178 I\n0.666667 0.333333 0.627148 I\n0.333333 0.666667 0.310351 I\n0.333333 0.666667 0.935308 I\n0.666667 0.333333 0.377148 I\n0.000000 0.000000 0.002232 I\n0.333333 0.666667 0.685311 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.042439035464987,
"density_atomic": 0.02487544314691007,
"volume": 964.8069326146331,
"volume_molar": 24.209179810121483,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -51.87984777,
"energy_per_atom": -2.16166032375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.81584777,
"band_gap": 2.36,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.113000Z",
"spacegroup": 156
},
{
"id": "mp-1311449",
"created_at": "2022-09-04T14:47:18.599646Z",
"structure_string": "Li8 Co4 O2 F14\n1.0\n4.261955 4.262187 0.000008\n-4.172471 4.172208 0.028320\n-0.027751 0.027845 8.497952\nLi Co O F\n8 4 2 14\ndirect\n0.502325 0.509730 0.490813 Li\n0.997667 0.009733 0.990814 Li\n0.499431 0.991799 0.259472 Li\n0.000563 0.491794 0.759472 Li\n0.998929 0.249482 0.373833 Li\n0.501062 0.749487 0.873840 Li\n0.000759 0.745395 0.378012 Li\n0.499237 0.245401 0.878006 Li\n0.769841 0.022061 0.625630 Co\n0.730256 0.522060 0.125620 Co\n0.255838 0.508564 0.124081 Co\n0.244149 0.008581 0.624083 Co\n0.511520 0.716348 0.123837 O\n0.988476 0.216315 0.623858 O\n0.507884 0.251566 0.118389 F\n0.992083 0.751558 0.618396 F\n0.994422 0.741999 0.130693 F\n0.505600 0.242022 0.630689 F\n0.986684 0.283667 0.126383 F\n0.513303 0.783671 0.626387 F\n0.765980 0.493930 0.360079 F\n0.264783 0.996686 0.862844 F\n0.235216 0.496681 0.362835 F\n0.734013 0.993938 0.860080 F\n0.760208 0.993100 0.389906 F\n0.267425 0.495663 0.886028 F\n0.232561 0.995662 0.386025 F\n0.739790 0.493102 0.889898 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.237459367184062,
"density_atomic": 0.09264523448342972,
"volume": 302.22817348482187,
"volume_molar": 6.500216437011774,
"formula_full": "Li8 Co4 O2 F14",
"formula_reduced": "Li4Co2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -154.43229815,
"energy_per_atom": -5.515439219642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.03829815,
"band_gap": 1.4086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.255000Z",
"spacegroup": 7
},
{
"id": "mp-1436662",
"created_at": "2022-09-04T14:47:18.602370Z",
"structure_string": "Y1 Ti1 O3\n1.0\n3.893020 0.000000 0.000000\n0.000000 3.893020 0.000000\n0.000000 0.000000 3.893020\nY Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ti\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": [
"Y",
"Ti",
"O"
],
"chemical_system": "O-Ti-Y",
"density": 5.200236792322234,
"density_atomic": 0.084744222537886,
"volume": 59.0010722886116,
"volume_molar": 7.1062552462590896,
"formula_full": "Y1 Ti1 O3",
"formula_reduced": "YTiO3",
"formula_anonymous": "ABC3",
"energy": -46.03855224,
"energy_per_atom": -9.207710448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.97755224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.787000Z",
"spacegroup": 221
},
{
"id": "mp-504640",
"created_at": "2022-09-04T14:47:18.611904Z",
"structure_string": "U6 Ni6 Sb8\n1.0\n-4.691286 4.691286 4.691286\n4.691286 -4.691286 4.691286\n4.691286 4.691286 -4.691286\nU Ni Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.250000 0.125000 0.875000 U\n0.750000 0.375000 0.625000 U\n0.125000 0.875000 0.250000 U\n0.375000 0.625000 0.750000 U\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.668289 0.500000 0.000000 Sb\n0.500000 0.000000 0.668289 Sb\n0.000000 0.668289 0.500000 Sb\n0.831711 0.831711 0.831711 Sb\n0.500000 0.000000 0.168289 Sb\n0.168289 0.500000 0.000000 Sb\n0.000000 0.168289 0.500000 Sb\n0.331711 0.331711 0.331711 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-U",
"density": 11.074970314406094,
"density_atomic": 0.04842774801403543,
"volume": 412.986372899346,
"volume_molar": 12.435310347808556,
"formula_full": "U6 Ni6 Sb8",
"formula_reduced": "U3Ni3Sb4",
"formula_anonymous": "A3B3C4",
"energy": -145.85580872,
"energy_per_atom": -7.292790436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.31980872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.350000Z",
"spacegroup": 220
},
{
"id": "mp-782638",
"created_at": "2022-09-04T14:47:18.613007Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.772402 0.000000 0.000000\n0.512407 5.638784 0.000000\n0.400932 0.758050 7.606130\nFe O F\n6 8 4\ndirect\n0.500000 0.500000 0.500000 Fe\n0.459524 0.142621 0.821734 Fe\n0.540476 0.857379 0.178266 Fe\n0.000000 0.000000 0.500000 Fe\n0.988133 0.319695 0.165704 Fe\n0.011867 0.680305 0.834296 Fe\n0.820736 0.042097 0.278193 O\n0.695625 0.873912 0.935956 O\n0.690076 0.200571 0.600415 O\n0.696617 0.539678 0.271455 O\n0.309924 0.799429 0.399585 O\n0.304375 0.126088 0.064044 O\n0.303383 0.460322 0.728545 O\n0.179264 0.957903 0.721807 O\n0.802652 0.699575 0.602644 F\n0.812592 0.383342 0.933054 F\n0.187408 0.616658 0.066946 F\n0.197348 0.300425 0.397356 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.373196846705093,
"density_atomic": 0.08793996398618062,
"volume": 204.6850963326369,
"volume_molar": 6.848013675496107,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -130.2126171,
"energy_per_atom": -7.234034283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.3326171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0009114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.319000Z",
"spacegroup": 2
},
{
"id": "mp-1207881",
"created_at": "2022-09-04T14:47:18.618121Z",
"structure_string": "Yb8 Ge6 O30\n1.0\n5.536742 -7.856458 0.000000\n5.536742 7.856458 0.000000\n0.000000 0.000000 6.953950\nYb Ge O\n8 6 30\ndirect\n0.068662 0.327934 0.250000 Yb\n0.931338 0.672066 0.750000 Yb\n0.327934 0.068662 0.250000 Yb\n0.672066 0.931338 0.750000 Yb\n0.735117 0.417147 0.250000 Yb\n0.264883 0.582853 0.750000 Yb\n0.417147 0.735117 0.250000 Yb\n0.582853 0.264883 0.750000 Yb\n0.049397 0.735996 0.250000 Ge\n0.950603 0.264004 0.750000 Ge\n0.735996 0.049397 0.250000 Ge\n0.264004 0.950603 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.990759 0.541501 0.250000 O\n0.009241 0.458499 0.750000 O\n0.541501 0.990759 0.250000 O\n0.458499 0.009241 0.750000 O\n0.964185 0.791836 0.047977 O\n0.035815 0.208164 0.952023 O\n0.035815 0.208164 0.547977 O\n0.791836 0.964185 0.452023 O\n0.964185 0.791836 0.452023 O\n0.208164 0.035815 0.547977 O\n0.208164 0.035815 0.952023 O\n0.791836 0.964185 0.047977 O\n0.066717 0.066717 0.250000 O\n0.933283 0.933283 0.750000 O\n0.406110 0.406110 0.250000 O\n0.593890 0.593890 0.750000 O\n0.240039 0.531090 0.094396 O\n0.759961 0.468910 0.905604 O\n0.759961 0.468910 0.594396 O\n0.531090 0.240039 0.405604 O\n0.240039 0.531090 0.405604 O\n0.468910 0.759961 0.594396 O\n0.468910 0.759961 0.905604 O\n0.531090 0.240039 0.094396 O\n0.521218 0.521218 0.250000 O\n0.478782 0.478782 0.750000 O\n0.822223 0.239066 0.250000 O\n0.177777 0.760934 0.750000 O\n0.239066 0.822223 0.250000 O\n0.760934 0.177777 0.750000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"O"
],
"chemical_system": "Ge-O-Yb",
"density": 6.31336802354704,
"density_atomic": 0.0727294054239858,
"volume": 604.9822591494611,
"volume_molar": 8.280200731592847,
"formula_full": "Yb8 Ge6 O30",
"formula_reduced": "Yb4(GeO5)3",
"formula_anonymous": "A3B4C15",
"energy": -265.15576118,
"energy_per_atom": -6.026267299545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.32576118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1224181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.568000Z",
"spacegroup": 63
}
]
}