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_per_atom&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12140",
"results": [
{
"id": "mp-1207379",
"created_at": "2022-09-04T14:40:30.685638Z",
"structure_string": "Y3 Tl1 S6\n1.0\n5.579475 -9.697321 0.000000\n5.579475 9.697321 0.000000\n0.000000 0.000000 52.592400\nY Tl S\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.231039 S\n0.000000 0.000000 0.768961 S\n0.280478 0.997133 0.000000 S\n0.719522 0.002867 0.000000 S\n0.997133 0.280478 0.000000 S\n0.002867 0.719522 0.000000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Tl",
"S"
],
"chemical_system": "S-Tl-Y",
"density": 0.19359134723478236,
"density_atomic": 0.0017571219608662027,
"volume": 5691.124590503856,
"volume_molar": 342.7275336671158,
"formula_full": "Y3 Tl1 S6",
"formula_reduced": "Y3TlS6",
"formula_anonymous": "AB3C6",
"energy": -37.6211459,
"energy_per_atom": -3.7621145900000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.6031459,
"band_gap": 0.0005999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.509069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.017000Z",
"spacegroup": 65
},
{
"id": "mp-1173728",
"created_at": "2022-09-04T14:40:30.688871Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.425747 6.143399 0.000000\n-6.425747 6.143399 0.000000\n0.000000 2.749584 6.051796\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.980070 0.019930 0.500000 Na\n0.024637 0.975363 0.000000 Na\n0.501837 0.498279 0.250698 Na\n0.501721 0.498163 0.749302 Na\n0.375348 0.070909 0.611037 Mn\n0.929091 0.624652 0.388963 Mn\n0.270896 0.729104 0.500000 Cd\n0.730117 0.269883 0.000000 Cd\n0.617560 0.933063 0.883785 Fe\n0.066937 0.382440 0.116215 Fe\n0.659187 0.872096 0.375551 P\n0.127904 0.340813 0.624449 P\n0.342829 0.132471 0.121714 P\n0.867529 0.657171 0.878286 P\n0.719726 0.280274 0.500000 P\n0.284530 0.715470 0.000000 P\n0.154161 0.165712 0.656622 O\n0.834288 0.845839 0.343378 O\n0.815365 0.825349 0.874254 O\n0.174651 0.184635 0.125746 O\n0.256381 0.827037 0.792003 O\n0.172963 0.743619 0.207997 O\n0.739701 0.153147 0.709647 O\n0.846853 0.260299 0.290353 O\n0.316548 0.008340 0.350885 O\n0.991660 0.683452 0.649115 O\n0.655342 0.991828 0.149234 O\n0.008172 0.344658 0.850766 O\n0.280284 0.455481 0.571380 O\n0.544519 0.719716 0.428620 O\n0.720881 0.537526 0.924583 O\n0.462474 0.279119 0.075417 O\n0.557632 0.260198 0.466035 O\n0.739802 0.442368 0.533965 O\n0.459479 0.740813 0.001397 O\n0.259187 0.540521 0.998603 O\n0.605012 0.946353 0.566575 O\n0.053647 0.394988 0.433425 O\n0.403276 0.052197 0.938044 O\n0.947803 0.596724 0.061956 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cd",
"Fe",
"P",
"O"
],
"chemical_system": "Cd-Fe-Mn-Na-O-P",
"density": 3.851332001734183,
"density_atomic": 0.08371694484509515,
"volume": 477.80052263031837,
"volume_molar": 7.193455006203357,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -291.49157549,
"energy_per_atom": -7.28728938725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.15557549,
"band_gap": 1.2365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.459000Z",
"spacegroup": 5
},
{
"id": "mp-1187554",
"created_at": "2022-09-04T14:40:30.712340Z",
"structure_string": "Tl3 Ge1\n1.0\n-2.672173 2.672173 3.954706\n2.672173 -2.672173 3.954706\n2.672173 2.672173 -3.954706\nTl Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Ge"
],
"chemical_system": "Ge-Tl",
"density": 10.081771383501042,
"density_atomic": 0.03541250543501129,
"volume": 112.95444789527146,
"volume_molar": 17.00568961733526,
"formula_full": "Tl3 Ge1",
"formula_reduced": "Tl3Ge",
"formula_anonymous": "AB3",
"energy": -11.09869981,
"energy_per_atom": -2.7746749525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.09869981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.956000Z",
"spacegroup": 139
},
{
"id": "mp-754852",
"created_at": "2022-09-04T14:40:30.712917Z",
"structure_string": "Ba1 Sr1 I4\n1.0\n9.515909 -2.935011 0.000000\n9.515909 2.935011 0.000000\n8.610658 0.000000 5.002338\nBa Sr I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.622801 0.622801 0.622801 I\n0.870903 0.870903 0.870903 I\n0.129097 0.129097 0.129097 I\n0.377199 0.377199 0.377199 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.353435852645868,
"density_atomic": 0.021472776721147814,
"volume": 279.42357329552084,
"volume_molar": 28.045468167463394,
"formula_full": "Ba1 Sr1 I4",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -21.612047670000003,
"energy_per_atom": -3.6020079450000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.09604767,
"band_gap": 3.3457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.005000Z",
"spacegroup": 166
},
{
"id": "mp-1178359",
"created_at": "2022-09-04T14:40:30.722077Z",
"structure_string": "Dy1 Zr4 O9\n1.0\n-1.779078 2.614624 9.347780\n1.779078 -2.614624 9.347780\n1.779078 2.614624 -9.347780\nDy Zr O\n1 4 9\ndirect\n0.980783 0.000000 0.980783 Dy\n0.209249 0.197175 0.012073 Zr\n0.407761 0.392250 0.015511 Zr\n0.814898 0.802825 0.012073 Zr\n0.623261 0.607750 0.015511 Zr\n0.167672 0.905927 0.261744 O\n0.060307 0.300000 0.760307 O\n0.556737 0.297283 0.259454 O\n0.355817 0.094073 0.261744 O\n0.460307 0.700000 0.760307 O\n0.658134 0.894080 0.764054 O\n0.622927 0.500000 0.122927 O\n0.962171 0.702717 0.259454 O\n0.869973 0.105920 0.764054 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Zr",
"O"
],
"chemical_system": "Dy-O-Zr",
"density": 6.409905802579952,
"density_atomic": 0.08049248383987484,
"volume": 173.92928298560713,
"volume_molar": 7.48161874589428,
"formula_full": "Dy1 Zr4 O9",
"formula_reduced": "DyZr4O9",
"formula_anonymous": "AB4C9",
"energy": -134.87947032,
"energy_per_atom": -9.63424788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.69647032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.167000Z",
"spacegroup": 44
},
{
"id": "mp-1247418",
"created_at": "2022-09-04T14:40:30.723063Z",
"structure_string": "Li2 Mn1 N2\n1.0\n3.026200 -0.000129 0.000464\n-1.513211 2.620958 0.000000\n-0.000190 -0.000109 5.423215\nLi Mn N\n2 1 2\ndirect\n0.666490 0.333245 0.353737 Li\n0.333510 0.666755 0.646263 Li\n0.000000 0.000000 0.000000 Mn\n0.666799 0.333400 0.800681 N\n0.333201 0.666600 0.199319 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 3.7382699111580324,
"density_atomic": 0.1162428312431008,
"volume": 43.01340518404449,
"volume_molar": 5.1806556117045925,
"formula_full": "Li2 Mn1 N2",
"formula_reduced": "Li2MnN2",
"formula_anonymous": "AB2C2",
"energy": -32.53333578,
"energy_per_atom": -6.506667156000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.81133578,
"band_gap": 0.4918999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0007373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.379000Z",
"spacegroup": 164
},
{
"id": "mp-755816",
"created_at": "2022-09-04T14:40:30.736686Z",
"structure_string": "Na16 Mn4 O16\n1.0\n6.337886 0.020459 -0.000081\n0.026510 7.587907 -0.000239\n-0.000147 -0.000368 11.406362\nNa Mn O\n16 4 16\ndirect\n0.045058 0.665390 0.447145 Na\n0.045109 0.665463 0.947230 Na\n0.544916 0.165433 0.052798 Na\n0.545156 0.165420 0.552755 Na\n0.308625 0.726141 0.155628 Na\n0.308705 0.726159 0.655633 Na\n0.808647 0.226154 0.344405 Na\n0.808644 0.226184 0.844377 Na\n0.227539 0.315080 0.189342 Na\n0.227714 0.315134 0.689389 Na\n0.727574 0.815050 0.310651 Na\n0.727719 0.815159 0.810564 Na\n0.262164 0.001271 0.348669 Na\n0.262071 0.001391 0.848798 Na\n0.762137 0.501242 0.151330 Na\n0.762148 0.501315 0.651231 Na\n0.989947 0.996471 0.591100 Mn\n0.489897 0.496564 0.908869 Mn\n0.989534 0.996423 0.091270 Mn\n0.489765 0.496431 0.408797 Mn\n0.262492 0.025138 0.129240 O\n0.262863 0.025226 0.629234 O\n0.762681 0.525229 0.370709 O\n0.762848 0.525223 0.870768 O\n0.434531 0.476252 0.063369 O\n0.434376 0.476197 0.563262 O\n0.934543 0.976258 0.436578 O\n0.934139 0.976170 0.936863 O\n0.432987 0.269218 0.363163 O\n0.432938 0.269323 0.863203 O\n0.932864 0.769169 0.136882 O\n0.933070 0.769264 0.636751 O\n0.380144 0.704261 0.349845 O\n0.380428 0.704407 0.849819 O\n0.879537 0.204286 0.150174 O\n0.880418 0.204291 0.650155 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.5536779424943297,
"density_atomic": 0.06562870368929791,
"volume": 548.5404704995038,
"volume_molar": 9.176077571957334,
"formula_full": "Na16 Mn4 O16",
"formula_reduced": "Na4MnO4",
"formula_anonymous": "AB4C4",
"energy": -198.02056465,
"energy_per_atom": -5.500571240277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.35656465,
"band_gap": 0.4715,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.593000Z",
"spacegroup": 7
},
{
"id": "mp-1246047",
"created_at": "2022-09-04T14:40:30.806041Z",
"structure_string": "Te2 C2 N4\n1.0\n0.000000 -4.147351 0.000000\n-5.473217 0.000000 0.938390\n1.483394 0.000000 -6.435750\nTe C N\n2 2 4\ndirect\n0.250000 0.793439 0.410867 Te\n0.750000 0.206561 0.589133 Te\n0.250000 0.691662 0.948957 C\n0.750000 0.308338 0.051043 C\n0.250000 0.538838 0.758588 N\n0.750000 0.461162 0.241412 N\n0.750000 0.128623 0.862558 N\n0.250000 0.871377 0.137442 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Te",
"C",
"N"
],
"chemical_system": "C-N-Te",
"density": 3.9674715804724316,
"density_atomic": 0.05701488587180829,
"volume": 140.31423333876563,
"volume_molar": 10.562400797469143,
"formula_full": "Te2 C2 N4",
"formula_reduced": "TeCN2",
"formula_anonymous": "ABC2",
"energy": -55.046165820000006,
"energy_per_atom": -6.880770727500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.60216582,
"band_gap": 0.2469999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.548000Z",
"spacegroup": 11
},
{
"id": "mp-1191203",
"created_at": "2022-09-04T14:40:30.737023Z",
"structure_string": "Cu4 Ni4 Sb4 S12\n1.0\n4.893109 0.000000 0.000000\n0.000000 7.487683 0.000000\n0.000000 0.000000 12.444633\nCu Ni Sb S\n4 4 4 12\ndirect\n0.525207 0.618911 0.937552 Cu\n0.025207 0.881089 0.062448 Cu\n0.474793 0.118911 0.562448 Cu\n0.974793 0.381089 0.437552 Cu\n0.995119 0.871536 0.749437 Ni\n0.495119 0.628464 0.250563 Ni\n0.004881 0.371536 0.750563 Ni\n0.504881 0.128464 0.249437 Ni\n0.558800 0.624984 0.633214 Sb\n0.058800 0.875016 0.366786 Sb\n0.441200 0.124984 0.866786 Sb\n0.941200 0.375016 0.133214 Sb\n0.778432 0.870772 0.907328 S\n0.278432 0.629228 0.092672 S\n0.221568 0.370772 0.592672 S\n0.721568 0.129228 0.407328 S\n0.223605 0.622616 0.795084 S\n0.723605 0.877384 0.204916 S\n0.776395 0.122616 0.704916 S\n0.276395 0.377384 0.295084 S\n0.214881 0.870931 0.591393 S\n0.714881 0.629069 0.408607 S\n0.785119 0.370931 0.908607 S\n0.285119 0.129069 0.091393 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Ni",
"Sb",
"S"
],
"chemical_system": "Cu-Ni-S-Sb",
"density": 4.955891794621884,
"density_atomic": 0.052637688313839075,
"volume": 455.9470745923718,
"volume_molar": 11.440739426272845,
"formula_full": "Cu4 Ni4 Sb4 S12",
"formula_reduced": "CuNiSbS3",
"formula_anonymous": "ABCD3",
"energy": -118.94788816000002,
"energy_per_atom": -4.956162006666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.91188816000002,
"band_gap": 0.3319999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.490000Z",
"spacegroup": 19
},
{
"id": "mp-1195792",
"created_at": "2022-09-04T14:40:30.742318Z",
"structure_string": "Tm4 Co20 P12\n1.0\n3.629335 0.000000 0.000000\n0.000000 10.260262 0.000000\n0.000000 0.000000 11.690139\nTm Co P\n4 20 12\ndirect\n0.250000 0.582872 0.703006 Tm\n0.250000 0.917128 0.203006 Tm\n0.750000 0.417128 0.296994 Tm\n0.750000 0.082872 0.796994 Tm\n0.250000 0.716687 0.990388 Co\n0.250000 0.783313 0.490388 Co\n0.750000 0.283313 0.009612 Co\n0.750000 0.216687 0.509612 Co\n0.250000 0.406990 0.486964 Co\n0.250000 0.093010 0.986964 Co\n0.750000 0.593010 0.513036 Co\n0.750000 0.906990 0.013036 Co\n0.250000 0.220924 0.176476 Co\n0.250000 0.279076 0.676476 Co\n0.750000 0.779076 0.823524 Co\n0.750000 0.720924 0.323524 Co\n0.250000 0.882799 0.698507 Co\n0.250000 0.617201 0.198507 Co\n0.750000 0.117201 0.301493 Co\n0.750000 0.382799 0.801493 Co\n0.250000 0.467385 0.931343 Co\n0.250000 0.032615 0.431343 Co\n0.750000 0.532615 0.068657 Co\n0.750000 0.967385 0.568657 Co\n0.250000 0.418158 0.112527 P\n0.250000 0.081842 0.612527 P\n0.750000 0.581842 0.887473 P\n0.750000 0.918158 0.387473 P\n0.250000 0.269303 0.870012 P\n0.250000 0.230697 0.370012 P\n0.750000 0.730697 0.129988 P\n0.750000 0.769303 0.629988 P\n0.250000 0.600829 0.390449 P\n0.250000 0.899171 0.890449 P\n0.750000 0.399171 0.609551 P\n0.750000 0.100829 0.109551 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tm",
"Co",
"P"
],
"chemical_system": "Co-P-Tm",
"density": 8.491527694287397,
"density_atomic": 0.08269844013636983,
"volume": 435.3165542256414,
"volume_molar": 7.282048790847181,
"formula_full": "Tm4 Co20 P12",
"formula_reduced": "TmCo5P3",
"formula_anonymous": "AB3C5",
"energy": -255.78697664,
"energy_per_atom": -7.1051937955555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.78697664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2221254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.340000Z",
"spacegroup": 62
},
{
"id": "mp-774306",
"created_at": "2022-09-04T14:40:30.749135Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n7.144838 0.000000 -0.062388\n0.000000 10.330963 0.000000\n-1.618930 0.000000 4.710097\nLi Cr P O\n4 4 4 20\ndirect\n0.166958 0.102153 0.125640 Li\n0.333042 0.602153 0.374360 Li\n0.666958 0.397847 0.625640 Li\n0.833042 0.897847 0.874360 Li\n0.178404 0.927003 0.617475 Cr\n0.321596 0.427003 0.882525 Cr\n0.678404 0.572997 0.117475 Cr\n0.821596 0.072997 0.382525 Cr\n0.028391 0.348663 0.218255 P\n0.528391 0.151337 0.718255 P\n0.471609 0.848663 0.281745 P\n0.971609 0.651337 0.781745 P\n0.030767 0.781888 0.685949 O\n0.148284 0.310441 0.020459 O\n0.999467 0.956035 0.270610 O\n0.159868 0.573698 0.948438 O\n0.159034 0.429951 0.472387 O\n0.340132 0.073698 0.551562 O\n0.351716 0.810441 0.479541 O\n0.469233 0.281888 0.814051 O\n0.340966 0.929951 0.027613 O\n0.499467 0.543965 0.770610 O\n0.500533 0.456035 0.229390 O\n0.659034 0.070049 0.972387 O\n0.530767 0.718112 0.185949 O\n0.648284 0.189559 0.520459 O\n0.659868 0.926302 0.448438 O\n0.840966 0.570049 0.527613 O\n0.840132 0.426302 0.051562 O\n0.000533 0.043965 0.729390 O\n0.851716 0.689559 0.979541 O\n0.969233 0.218112 0.314051 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2558539922877756,
"density_atomic": 0.09231926438973505,
"volume": 346.62321251725734,
"volume_molar": 6.523168051444743,
"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
"formula_anonymous": "ABCD5",
"energy": -244.60578616,
"energy_per_atom": -7.6439308175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.86978616,
"band_gap": 0.4550999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.782000Z",
"spacegroup": 14
},
{
"id": "mp-683893",
"created_at": "2022-09-04T14:40:30.766619Z",
"structure_string": "Hf12 Ge24 Rh12\n1.0\n8.082970 0.000000 0.000000\n0.000000 9.314420 0.000000\n0.000000 0.000000 10.566719\nHf Ge Rh\n12 24 12\ndirect\n0.244026 0.829911 0.453568 Hf\n0.244026 0.170089 0.546432 Hf\n0.755974 0.329911 0.046432 Hf\n0.755974 0.670089 0.953568 Hf\n0.755974 0.170089 0.546432 Hf\n0.755974 0.829911 0.453568 Hf\n0.244026 0.670089 0.953568 Hf\n0.244026 0.329911 0.046432 Hf\n0.000000 0.834563 0.182409 Hf\n0.000000 0.165437 0.817591 Hf\n0.000000 0.334563 0.317591 Hf\n0.000000 0.665437 0.682409 Hf\n0.348384 0.845104 0.183113 Ge\n0.348384 0.154896 0.816887 Ge\n0.651616 0.345104 0.316887 Ge\n0.651616 0.654896 0.683113 Ge\n0.651616 0.154896 0.816887 Ge\n0.651616 0.845104 0.183113 Ge\n0.348384 0.654896 0.683113 Ge\n0.348384 0.345104 0.316887 Ge\n0.500000 0.547301 0.112198 Ge\n0.500000 0.452699 0.887802 Ge\n0.500000 0.047301 0.387802 Ge\n0.500000 0.952699 0.612198 Ge\n0.000000 0.537889 0.115482 Ge\n0.000000 0.462111 0.884518 Ge\n0.000000 0.037889 0.384518 Ge\n0.000000 0.962111 0.615482 Ge\n0.500000 0.638716 0.405480 Ge\n0.500000 0.361284 0.594520 Ge\n0.500000 0.138716 0.094520 Ge\n0.500000 0.861284 0.905480 Ge\n0.000000 0.632927 0.400968 Ge\n0.000000 0.367073 0.599032 Ge\n0.000000 0.132927 0.099032 Ge\n0.000000 0.867073 0.900968 Ge\n0.249689 0.599305 0.245283 Rh\n0.249689 0.400695 0.754717 Rh\n0.750311 0.099305 0.254717 Rh\n0.750311 0.900695 0.745283 Rh\n0.750311 0.400695 0.754717 Rh\n0.750311 0.599305 0.245283 Rh\n0.249689 0.900695 0.745283 Rh\n0.249689 0.099305 0.254717 Rh\n0.248075 0.500000 0.500000 Rh\n0.751925 0.000000 0.000000 Rh\n0.751925 0.500000 0.500000 Rh\n0.248075 0.000000 0.000000 Rh\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"Rh"
],
"chemical_system": "Ge-Hf-Rh",
"density": 10.687130370249678,
"density_atomic": 0.06033569158046873,
"volume": 795.5490148974787,
"volume_molar": 9.981058644149902,
"formula_full": "Hf12 Ge24 Rh12",
"formula_reduced": "HfGe2Rh",
"formula_anonymous": "ABC2",
"energy": -349.41378851,
"energy_per_atom": -7.279453927291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.41378851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.872000Z",
"spacegroup": 55
}
]
}