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=10198",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10196",
"results": [
{
"id": "mp-1223503",
"created_at": "2022-09-04T14:41:06.991062Z",
"structure_string": "K5 As4\n1.0\n2.614829 5.924531 0.000000\n-2.614829 5.924531 0.000000\n0.000000 4.037776 9.709565\nK As\n5 4\ndirect\n0.392784 0.392784 0.897110 K\n0.607346 0.607346 0.098303 K\n0.748957 0.748957 0.667614 K\n0.259089 0.259089 0.330565 K\n0.517406 0.517406 0.488984 K\n0.095218 0.095218 0.892322 As\n0.903928 0.903928 0.106927 As\n0.042329 0.042329 0.689323 As\n0.956644 0.956644 0.310852 As\n",
"nsites": 9,
"nelements": 2,
"elements": [
"K",
"As"
],
"chemical_system": "As-K",
"density": 2.7332748981459196,
"density_atomic": 0.02991682294441635,
"volume": 300.8340831084055,
"volume_molar": 20.12961326538174,
"formula_full": "K5 As4",
"formula_reduced": "K5As4",
"formula_anonymous": "A4B5",
"energy": -28.12282525,
"energy_per_atom": -3.124758361111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.12282525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.730000Z",
"spacegroup": 8
},
{
"id": "mp-1221691",
"created_at": "2022-09-04T14:41:07.000477Z",
"structure_string": "Mn2 Cr2 In2 S8\n1.0\n-3.672333 3.723346 5.251597\n3.672333 -3.723346 5.251597\n3.672333 3.723346 -5.251597\nMn Cr In S\n2 2 2 8\ndirect\n0.376958 0.626958 0.750000 Mn\n0.623042 0.373042 0.250000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.233183 0.736027 0.002844 S\n0.233183 0.230339 0.497156 S\n0.221823 0.749340 0.472483 S\n0.776857 0.749340 0.027517 S\n0.766817 0.263973 0.997156 S\n0.766817 0.769661 0.502844 S\n0.778177 0.250660 0.527517 S\n0.223143 0.250660 0.972483 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"In",
"S"
],
"chemical_system": "Cr-In-Mn-S",
"density": 4.047020210261143,
"density_atomic": 0.04874175940730806,
"volume": 287.2280395750532,
"volume_molar": 12.355197746713008,
"formula_full": "Mn2 Cr2 In2 S8",
"formula_reduced": "MnCrInS4",
"formula_anonymous": "ABCD4",
"energy": -88.80600593,
"energy_per_atom": -6.343286137857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.78200593,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.873000Z",
"spacegroup": 74
},
{
"id": "mp-753338",
"created_at": "2022-09-04T14:41:07.372160Z",
"structure_string": "Li1 V1 F4\n1.0\n3.130653 0.000000 0.000000\n0.000000 4.941623 0.000000\n0.000000 2.089707 5.026497\nLi V F\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.192246 0.247801 F\n0.500000 0.773704 0.219847 F\n0.500000 0.226296 0.780153 F\n0.000000 0.807754 0.752199 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.8587897780938047,
"density_atomic": 0.07715805647239954,
"volume": 77.7624563696246,
"volume_molar": 7.804940968353965,
"formula_full": "Li1 V1 F4",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -37.544304,
"energy_per_atom": -6.257383999999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.996304,
"band_gap": 1.8669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.812000Z",
"spacegroup": 10
},
{
"id": "mp-1174566",
"created_at": "2022-09-04T14:41:06.921831Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.462166 14.663205 0.000000\n-1.462166 14.663205 0.000000\n0.000000 0.644088 5.847399\nLi Mn Co O\n8 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.142533 0.142533 0.427480 Li\n0.285348 0.285348 0.857687 Li\n0.566986 0.566986 0.710339 Li\n0.714652 0.714652 0.142313 Li\n0.857467 0.857467 0.572520 Li\n0.433014 0.433014 0.289661 Li\n0.000000 0.000000 0.500000 Li\n0.432078 0.432078 0.779596 Mn\n0.567922 0.567922 0.220404 Mn\n0.713958 0.713958 0.642518 Co\n0.857291 0.857291 0.072051 Co\n0.142709 0.142709 0.927949 Co\n0.286042 0.286042 0.357482 Co\n0.927305 0.927305 0.011114 O\n0.071899 0.071899 0.437221 O\n0.212425 0.212425 0.879445 O\n0.494276 0.494276 0.753676 O\n0.639231 0.639231 0.162696 O\n0.784501 0.784501 0.591107 O\n0.356444 0.356444 0.304092 O\n0.072695 0.072695 0.988886 O\n0.215499 0.215499 0.408893 O\n0.360769 0.360769 0.837304 O\n0.643556 0.643556 0.695908 O\n0.787575 0.787575 0.120555 O\n0.928101 0.928101 0.562779 O\n0.505724 0.505724 0.246324 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.139997355190385,
"density_atomic": 0.11167082362651018,
"volume": 250.73693459670085,
"volume_molar": 5.392761120972308,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.69834372,
"energy_per_atom": -6.560655132857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.19234372,
"band_gap": 0.8591000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.368000Z",
"spacegroup": 12
},
{
"id": "mp-1205222",
"created_at": "2022-09-04T14:41:06.924853Z",
"structure_string": "Na8 P4 O34\n1.0\n0.000000 5.954707 0.000000\n-9.412531 2.977354 -3.929833\n-7.344902 2.977354 10.082600\nNa P O\n8 4 34\ndirect\n0.584086 0.832340 0.541255 Na\n0.042318 0.332340 0.041255 Na\n0.415914 0.167660 0.458745 Na\n0.957682 0.667660 0.958745 Na\n0.436291 0.044771 0.831679 Na\n0.687259 0.544771 0.331679 Na\n0.563709 0.955229 0.168321 Na\n0.312741 0.455229 0.668321 Na\n0.169808 0.800116 0.353903 P\n0.676173 0.300116 0.853903 P\n0.830192 0.199884 0.646097 P\n0.323827 0.699884 0.146097 P\n0.137156 0.750000 0.250000 O\n0.862844 0.250000 0.750000 O\n0.396165 0.702580 0.395583 O\n0.505671 0.202580 0.895583 O\n0.603835 0.297420 0.604417 O\n0.494329 0.797420 0.104417 O\n0.946505 0.782088 0.437911 O\n0.833495 0.282088 0.937911 O\n0.053495 0.217912 0.562089 O\n0.166505 0.717912 0.062089 O\n0.203088 0.944959 0.304175 O\n0.547778 0.444959 0.804175 O\n0.796912 0.055041 0.695825 O\n0.452222 0.555041 0.195825 O\n0.364307 0.670664 0.573459 O\n0.391571 0.170664 0.073459 O\n0.635693 0.329336 0.426541 O\n0.608429 0.829336 0.926541 O\n0.785821 0.005336 0.540210 O\n0.668633 0.505336 0.040210 O\n0.214179 0.994664 0.459790 O\n0.331367 0.494664 0.959790 O\n0.205191 0.809393 0.782787 O\n0.202629 0.309393 0.282787 O\n0.794809 0.190607 0.217213 O\n0.797371 0.690607 0.717213 O\n0.365903 0.090629 0.649195 O\n0.894272 0.590629 0.149195 O\n0.634097 0.909371 0.350805 O\n0.105728 0.409371 0.850805 O\n0.161629 0.895978 0.836646 O\n0.105748 0.395978 0.336646 O\n0.838371 0.104022 0.163354 O\n0.894252 0.604022 0.663354 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 1.9191888878405516,
"density_atomic": 0.06241550499785722,
"volume": 736.9963601444741,
"volume_molar": 9.648469174777558,
"formula_full": "Na8 P4 O34",
"formula_reduced": "Na4P2O17",
"formula_anonymous": "A2B4C17",
"energy": -229.8484514,
"energy_per_atom": -4.996705465217391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.3744514,
"band_gap": 0.2665999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9988323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.871000Z",
"spacegroup": 15
},
{
"id": "mp-1223857",
"created_at": "2022-09-04T14:41:06.925684Z",
"structure_string": "In3 Ga1 Te4\n1.0\n-4.306968 4.306968 3.510046\n4.306968 -4.306968 3.510046\n4.306968 4.306968 -3.510046\nIn Ga Te\n3 1 4\ndirect\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Ga\n0.408691 0.408691 0.351592 Te\n0.057099 0.057099 0.648408 Te\n0.591309 0.942901 0.000000 Te\n0.942901 0.591309 0.000000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"Ga",
"Te"
],
"chemical_system": "Ga-In-Te",
"density": 5.894895268702065,
"density_atomic": 0.030716653419542012,
"volume": 260.44503907155394,
"volume_molar": 19.605458569157467,
"formula_full": "In3 Ga1 Te4",
"formula_reduced": "In3GaTe4",
"formula_anonymous": "AB3C4",
"energy": -27.80138593,
"energy_per_atom": -3.47517324125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.11338593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.618000Z",
"spacegroup": 121
},
{
"id": "mp-1247209",
"created_at": "2022-09-04T14:41:06.926055Z",
"structure_string": "Ta6 Mn2 N12\n1.0\n5.001103 0.000000 0.034407\n0.000000 7.586292 0.000000\n0.031330 0.000000 5.506323\nTa Mn N\n6 2 12\ndirect\n0.049953 0.250000 0.928985 Ta\n0.950047 0.750000 0.071015 Ta\n0.477761 0.250000 0.407182 Ta\n0.522239 0.750000 0.592818 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.841853 0.250000 0.573632 N\n0.158147 0.750000 0.426368 N\n0.671077 0.250000 0.064738 N\n0.328923 0.750000 0.935262 N\n0.189102 0.419716 0.183680 N\n0.810898 0.919716 0.816320 N\n0.810898 0.580284 0.816320 N\n0.189102 0.080284 0.183680 N\n0.330317 0.423600 0.689146 N\n0.669683 0.923600 0.310854 N\n0.669683 0.576400 0.310854 N\n0.330317 0.076400 0.689146 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"N"
],
"chemical_system": "Mn-N-Ta",
"density": 10.839518566931984,
"density_atomic": 0.09573923635973675,
"volume": 208.90076796571384,
"volume_molar": 6.290149147808139,
"formula_full": "Ta6 Mn2 N12",
"formula_reduced": "Ta3MnN6",
"formula_anonymous": "AB3C6",
"energy": -207.98098128,
"energy_per_atom": -10.399049064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.64898128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.360856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.437000Z",
"spacegroup": 11
},
{
"id": "mp-1309506",
"created_at": "2022-09-04T14:41:06.930940Z",
"structure_string": "Li4 Fe6 Sn2 O16\n1.0\n-2.931857 5.111536 0.000948\n-2.965155 -1.720787 9.600048\n3.135276 5.229393 0.064129\nLi Fe Sn O\n4 6 2 16\ndirect\n0.313732 0.561523 0.372098 Li\n0.816554 0.056673 0.356760 Li\n0.182533 0.941860 0.632735 Li\n0.684255 0.441358 0.642894 Li\n0.248548 0.749950 0.000108 Fe\n0.249071 0.250472 0.999041 Fe\n0.004327 0.501249 0.002894 Fe\n0.751614 0.249722 0.998833 Fe\n0.753219 0.745466 0.999025 Fe\n0.495856 0.999250 0.997961 Fe\n0.750326 0.748483 0.498725 Sn\n0.249682 0.252082 0.500982 Sn\n0.112278 0.628005 0.792163 O\n0.589046 0.133977 0.801831 O\n0.389844 0.877863 0.202862 O\n0.911846 0.360240 0.198616 O\n0.888952 0.857911 0.230115 O\n0.384548 0.355406 0.219118 O\n0.119775 0.628112 0.227771 O\n0.613737 0.125261 0.218382 O\n0.654315 0.623093 0.231663 O\n0.158423 0.128918 0.217975 O\n0.833701 0.882022 0.776812 O\n0.350841 0.366128 0.776361 O\n0.381885 0.876131 0.777064 O\n0.884696 0.372008 0.777652 O\n0.609167 0.642522 0.771411 O\n0.117229 0.144313 0.778147 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.703001840569561,
"density_atomic": 0.09261606785056019,
"volume": 302.32335111850296,
"volume_molar": 6.502263483823315,
"formula_full": "Li4 Fe6 Sn2 O16",
"formula_reduced": "Li2Fe3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -196.16003916,
"energy_per_atom": -7.005715684285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.63203916,
"band_gap": 0.1095000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9998407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.549000Z",
"spacegroup": 2
},
{
"id": "mp-1209989",
"created_at": "2022-09-04T14:41:06.944380Z",
"structure_string": "Nd16 Cd4 Pt4\n1.0\n0.000000 7.086311 7.086311\n7.086311 0.000000 7.086311\n7.086311 7.086311 0.000000\nNd Cd Pt\n16 4 4\ndirect\n0.349151 0.349151 0.349151 Nd\n0.349151 0.349151 0.952547 Nd\n0.349151 0.952547 0.349151 Nd\n0.952547 0.349151 0.349151 Nd\n0.808368 0.191632 0.191632 Nd\n0.191632 0.808368 0.808368 Nd\n0.191632 0.808368 0.191632 Nd\n0.808368 0.191632 0.808368 Nd\n0.191632 0.191632 0.808368 Nd\n0.808368 0.808368 0.191632 Nd\n0.934551 0.565449 0.565449 Nd\n0.565449 0.934551 0.934551 Nd\n0.565449 0.934551 0.565449 Nd\n0.934551 0.565449 0.934551 Nd\n0.565449 0.565449 0.934551 Nd\n0.934551 0.934551 0.565449 Nd\n0.580373 0.580373 0.580373 Cd\n0.580373 0.580373 0.258882 Cd\n0.580373 0.258882 0.580373 Cd\n0.258882 0.580373 0.580373 Cd\n0.142322 0.142322 0.142322 Pt\n0.142322 0.142322 0.573034 Pt\n0.142322 0.573034 0.142322 Pt\n0.573034 0.142322 0.142322 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Pt"
],
"chemical_system": "Cd-Nd-Pt",
"density": 8.254639994248445,
"density_atomic": 0.03372256656457216,
"volume": 711.6896026891862,
"volume_molar": 17.857895686761477,
"formula_full": "Nd16 Cd4 Pt4",
"formula_reduced": "Nd4CdPt",
"formula_anonymous": "ABC4",
"energy": -117.12788689,
"energy_per_atom": -4.880328620416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.12788689,
"band_gap": 0.0353000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.206000Z",
"spacegroup": 216
},
{
"id": "mp-972884",
"created_at": "2022-09-04T14:41:06.950250Z",
"structure_string": "Sc2 Al1 Cu1\n1.0\n0.000000 3.340302 3.340302\n3.340302 0.000000 3.340302\n3.340302 3.340302 0.000000\nSc Al Cu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Sc",
"density": 4.01969577488346,
"density_atomic": 0.05366273395845161,
"volume": 74.53962377498324,
"volume_molar": 11.22220266425979,
"formula_full": "Sc2 Al1 Cu1",
"formula_reduced": "Sc2AlCu",
"formula_anonymous": "ABC2",
"energy": -21.88078214,
"energy_per_atom": -5.470195535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.88078214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.502000Z",
"spacegroup": 225
},
{
"id": "mp-1235748",
"created_at": "2022-09-04T14:41:06.960449Z",
"structure_string": "Li1 Ti1 H6 O2 F6\n1.0\n0.000000 0.000000 -5.615189\n-3.067955 -5.313855 0.000000\n-3.067955 5.313855 0.000000\nLi Ti H O F\n1 1 6 2 6\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.723937 0.814069 0.307217 H\n0.723937 0.493148 0.185931 H\n0.276063 0.506852 0.692783 H\n0.723937 0.692783 0.506852 H\n0.276063 0.307217 0.814069 H\n0.276063 0.185931 0.493148 H\n0.677015 0.666667 0.333333 O\n0.322985 0.333333 0.666667 O\n0.765864 0.749898 0.761758 F\n0.765864 0.011860 0.250102 F\n0.234135 0.988140 0.238242 F\n0.765864 0.238242 0.988140 F\n0.234135 0.761758 0.749898 F\n0.234135 0.250102 0.011860 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Ti",
"density": 1.876034281123916,
"density_atomic": 0.0873910431933453,
"volume": 183.085124234086,
"volume_molar": 6.891027432498458,
"formula_full": "Li1 Ti1 H6 O2 F6",
"formula_reduced": "LiTiH6(OF3)2",
"formula_anonymous": "ABC2D6E6",
"energy": -86.84675105,
"energy_per_atom": -5.427921940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.70075105,
"band_gap": 0.0271999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9984665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.372000Z",
"spacegroup": 150
},
{
"id": "mp-1224560",
"created_at": "2022-09-04T14:41:06.953423Z",
"structure_string": "Hf16 Ge2 Mo10\n1.0\n-4.130276 -7.396582 0.000000\n-8.469040 0.120501 0.000000\n0.000000 0.000000 -8.787658\nHf Ge Mo\n16 2 10\ndirect\n0.193538 0.604967 0.547248 Hf\n0.604841 0.193654 0.547170 Hf\n0.199077 0.199097 0.548818 Hf\n0.806709 0.395428 0.458567 Hf\n0.395547 0.806618 0.458597 Hf\n0.794109 0.794045 0.471539 Hf\n0.806709 0.395428 0.041433 Hf\n0.395547 0.806618 0.041403 Hf\n0.794109 0.794045 0.028461 Hf\n0.193538 0.604967 0.952752 Hf\n0.604841 0.193654 0.952830 Hf\n0.199077 0.199097 0.951182 Hf\n0.550505 0.550333 0.750000 Hf\n0.467646 0.070114 0.250000 Hf\n0.070247 0.467579 0.250000 Hf\n0.459973 0.460100 0.250000 Hf\n0.337020 0.337301 0.750000 Ge\n0.664145 0.663972 0.250000 Ge\n0.997859 0.997836 0.501093 Mo\n0.997859 0.997836 0.998907 Mo\n0.892889 0.220318 0.750000 Mo\n0.220357 0.892851 0.750000 Mo\n0.887310 0.887338 0.750000 Mo\n0.107320 0.779074 0.250000 Mo\n0.779160 0.107222 0.250000 Mo\n0.109913 0.109773 0.250000 Mo\n0.524128 0.946393 0.750000 Mo\n0.946026 0.524342 0.750000 Mo\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"Mo"
],
"chemical_system": "Ge-Hf-Mo",
"density": 11.85293719271892,
"density_atomic": 0.05046412021962975,
"volume": 554.8496610688645,
"volume_molar": 11.933509855696409,
"formula_full": "Hf16 Ge2 Mo10",
"formula_reduced": "Hf8GeMo5",
"formula_anonymous": "AB5C8",
"energy": -280.68857765,
"energy_per_atom": -10.024592058928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.68857765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1232991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.228000Z",
"spacegroup": 38
}
]
}