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=density&page=11462",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=11460",
"results": [
{
"id": "mp-1216002",
"created_at": "2022-09-04T14:40:23.636780Z",
"structure_string": "Y1 Th1 B4 Ru6\n1.0\n0.000000 0.000000 -3.052419\n-2.773562 -4.803951 0.000000\n-8.294798 4.789004 0.000000\nY Th B Ru\n1 1 4 6\ndirect\n0.000000 0.500064 0.500000 Y\n0.000000 0.999939 0.000000 Th\n0.000000 0.999945 0.331739 B\n0.000000 0.499989 0.834019 B\n0.000000 0.499989 0.165981 B\n0.000000 0.999945 0.668261 B\n0.500000 0.000025 0.500000 Ru\n0.500000 0.499984 0.000000 Ru\n0.500000 0.255252 0.255091 Ru\n0.500000 0.744708 0.744924 Ru\n0.500000 0.744708 0.255076 Ru\n0.500000 0.255252 0.744909 Ru\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Y",
"Th",
"B",
"Ru"
],
"chemical_system": "B-Ru-Th-Y",
"density": 9.938152765253784,
"density_atomic": 0.07399357155548923,
"volume": 162.17625055442775,
"volume_molar": 8.138735073064934,
"formula_full": "Y1 Th1 B4 Ru6",
"formula_reduced": "YTh(B2Ru3)2",
"formula_anonymous": "ABC4D6",
"energy": -102.10439082,
"energy_per_atom": -8.508699235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.10439082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0617539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.603000Z",
"spacegroup": 47
},
{
"id": "mp-1063517",
"created_at": "2022-09-04T14:43:18.968672Z",
"structure_string": "Yb1 Pd2\n1.0\n-1.926636 1.926636 4.342278\n1.926636 -1.926636 4.342278\n1.926636 1.926636 -4.342278\nYb Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Yb",
"Pd"
],
"chemical_system": "Pd-Yb",
"density": 9.938581643440424,
"density_atomic": 0.04653120475191805,
"volume": 64.472863232202,
"volume_molar": 12.942155252818301,
"formula_full": "Yb1 Pd2",
"formula_reduced": "YbPd2",
"formula_anonymous": "AB2",
"energy": -13.48549629,
"energy_per_atom": -4.49516543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.48549629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.245000Z",
"spacegroup": 139
},
{
"id": "mp-1103171",
"created_at": "2022-09-04T14:41:52.775772Z",
"structure_string": "U2 B8 Mo2\n1.0\n0.000000 0.000000 -3.672408\n-3.668613 -4.677866 0.000000\n-3.668613 4.677866 0.000000\nU B Mo\n2 8 2\ndirect\n0.000000 0.301008 0.698992 U\n0.000000 0.698992 0.301008 U\n0.500000 0.935165 0.616443 B\n0.500000 0.064835 0.383557 B\n0.500000 0.616443 0.935165 B\n0.500000 0.383557 0.064835 B\n0.500000 0.619824 0.619824 B\n0.500000 0.380176 0.380176 B\n0.500000 0.093155 0.906845 B\n0.500000 0.906845 0.093155 B\n0.000000 0.817414 0.817414 Mo\n0.000000 0.182586 0.182586 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"B",
"Mo"
],
"chemical_system": "B-Mo-U",
"density": 9.93882497996301,
"density_atomic": 0.09520300305579467,
"volume": 126.04644407033337,
"volume_molar": 6.325578570741791,
"formula_full": "U2 B8 Mo2",
"formula_reduced": "UB4Mo",
"formula_anonymous": "ABC4",
"energy": -104.11580456,
"energy_per_atom": -8.676317046666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.11580456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0396234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.697000Z",
"spacegroup": 65
},
{
"id": "mp-1188110",
"created_at": "2022-09-04T14:42:48.085588Z",
"structure_string": "Lu2 B8 Rh8\n1.0\n5.325657 0.000000 0.000000\n0.000000 5.325657 0.000000\n0.000000 0.000000 7.420215\nLu B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.831272 0.500000 0.149495 B\n0.168728 0.500000 0.149495 B\n0.000000 0.331272 0.649495 B\n0.000000 0.668728 0.649495 B\n0.668728 0.000000 0.350505 B\n0.331272 0.000000 0.350505 B\n0.500000 0.168728 0.850505 B\n0.500000 0.831272 0.850505 B\n0.250941 0.500000 0.854111 Rh\n0.749059 0.500000 0.854111 Rh\n0.000000 0.750941 0.354111 Rh\n0.000000 0.249059 0.354111 Rh\n0.249059 0.000000 0.645889 Rh\n0.750941 0.000000 0.645889 Rh\n0.500000 0.749059 0.145889 Rh\n0.500000 0.250941 0.145889 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"B",
"Rh"
],
"chemical_system": "B-Lu-Rh",
"density": 9.938975758699431,
"density_atomic": 0.08552825899058958,
"volume": 210.45675677766909,
"volume_molar": 7.041112295601151,
"formula_full": "Lu2 B8 Rh8",
"formula_reduced": "Lu(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -131.70499157,
"energy_per_atom": -7.316943976111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.70499157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.930000Z",
"spacegroup": 137
},
{
"id": "mp-867822",
"created_at": "2022-09-04T14:43:15.136181Z",
"structure_string": "Li1 Y1 Au2\n1.0\n0.000000 3.445820 3.445820\n3.445820 0.000000 3.445820\n3.445820 3.445820 0.000000\nLi Y Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Au"
],
"chemical_system": "Au-Li-Y",
"density": 9.938992798326492,
"density_atomic": 0.04888236770084831,
"volume": 81.82909683261073,
"volume_molar": 12.3196584847413,
"formula_full": "Li1 Y1 Au2",
"formula_reduced": "LiYAu2",
"formula_anonymous": "ABC2",
"energy": -17.77307913,
"energy_per_atom": -4.4432697825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.77307913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.170000Z",
"spacegroup": 225
},
{
"id": "mp-1203650",
"created_at": "2022-09-04T14:46:22.953355Z",
"structure_string": "Lu30 C38\n1.0\n7.926455 0.000000 0.000000\n0.000000 7.926455 0.000000\n0.000000 0.000000 15.171185\nLu C\n30 38\ndirect\n0.702874 0.907055 0.500000 Lu\n0.202874 0.592945 0.000000 Lu\n0.297126 0.092945 0.500000 Lu\n0.797126 0.407055 0.000000 Lu\n0.907055 0.297126 0.500000 Lu\n0.592945 0.797126 0.000000 Lu\n0.092945 0.702874 0.500000 Lu\n0.407055 0.202874 0.000000 Lu\n0.784071 0.598393 0.648791 Lu\n0.284071 0.901607 0.851209 Lu\n0.215929 0.401607 0.648791 Lu\n0.715929 0.098393 0.851209 Lu\n0.598393 0.215929 0.351209 Lu\n0.901607 0.715929 0.148791 Lu\n0.401607 0.784071 0.351209 Lu\n0.098393 0.284071 0.148791 Lu\n0.598393 0.215929 0.648791 Lu\n0.098393 0.284071 0.851209 Lu\n0.401607 0.784071 0.648791 Lu\n0.901607 0.715929 0.851209 Lu\n0.215929 0.401607 0.351209 Lu\n0.284071 0.901607 0.148791 Lu\n0.784071 0.598393 0.351209 Lu\n0.715929 0.098393 0.148791 Lu\n0.000000 0.000000 0.331619 Lu\n0.500000 0.500000 0.168381 Lu\n0.000000 0.000000 0.668381 Lu\n0.500000 0.500000 0.831619 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.602605 0.197500 0.500000 C\n0.102605 0.302500 0.000000 C\n0.397395 0.802500 0.500000 C\n0.897395 0.697500 0.000000 C\n0.197500 0.397395 0.500000 C\n0.302500 0.897395 0.000000 C\n0.802500 0.602605 0.500000 C\n0.697500 0.102605 0.000000 C\n0.697283 0.905712 0.667428 C\n0.197283 0.594288 0.832572 C\n0.302717 0.094288 0.667428 C\n0.802717 0.405712 0.832572 C\n0.905712 0.302717 0.332572 C\n0.594288 0.802717 0.167428 C\n0.094288 0.697283 0.332572 C\n0.405712 0.197283 0.167428 C\n0.650895 0.849105 0.750000 C\n0.150895 0.650895 0.750000 C\n0.349105 0.150895 0.750000 C\n0.849105 0.349105 0.750000 C\n0.849105 0.349105 0.250000 C\n0.650895 0.849105 0.250000 C\n0.150895 0.650895 0.250000 C\n0.349105 0.150895 0.250000 C\n0.905712 0.302717 0.667428 C\n0.405712 0.197283 0.832572 C\n0.094288 0.697283 0.667428 C\n0.594288 0.802717 0.832572 C\n0.302717 0.094288 0.332572 C\n0.197283 0.594288 0.167428 C\n0.697283 0.905712 0.332572 C\n0.802717 0.405712 0.167428 C\n0.500000 0.500000 0.663110 C\n0.000000 0.000000 0.836890 C\n0.500000 0.500000 0.336890 C\n0.000000 0.000000 0.163110 C\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Lu",
"C"
],
"chemical_system": "C-Lu",
"density": 9.939372288254155,
"density_atomic": 0.07133972184342247,
"volume": 953.1856621090766,
"volume_molar": 8.441497393580379,
"formula_full": "Lu30 C38",
"formula_reduced": "Lu15C19",
"formula_anonymous": "A15B19",
"energy": -511.46881912,
"energy_per_atom": -7.52160028117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.46881912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3146743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.390000Z",
"spacegroup": 128
},
{
"id": "mp-1194441",
"created_at": "2022-09-04T14:45:23.874555Z",
"structure_string": "Ti6 Ga16 Os7\n1.0\n0.000000 6.112717 6.112717\n6.112717 0.000000 6.112717\n6.112717 6.112717 0.000000\nTi Ga Os\n6 16 7\ndirect\n0.728069 0.728069 0.271931 Ti\n0.271931 0.728069 0.271931 Ti\n0.728069 0.271931 0.271931 Ti\n0.271931 0.271931 0.728069 Ti\n0.728069 0.271931 0.728069 Ti\n0.271931 0.728069 0.728069 Ti\n0.876064 0.876064 0.371808 Ga\n0.876064 0.371808 0.876064 Ga\n0.371808 0.876064 0.876064 Ga\n0.876064 0.876064 0.876064 Ga\n0.123936 0.123936 0.628192 Ga\n0.123936 0.628192 0.123936 Ga\n0.628192 0.123936 0.123936 Ga\n0.123936 0.123936 0.123936 Ga\n0.647250 0.647250 0.058249 Ga\n0.647250 0.058249 0.647250 Ga\n0.058249 0.647250 0.647250 Ga\n0.647250 0.647250 0.647250 Ga\n0.352750 0.352750 0.941751 Ga\n0.352750 0.941751 0.352750 Ga\n0.941751 0.352750 0.352750 Ga\n0.352750 0.352750 0.352750 Ga\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Os"
],
"chemical_system": "Ga-Os-Ti",
"density": 9.93974176091341,
"density_atomic": 0.06348412424994855,
"volume": 456.80712056169705,
"volume_molar": 9.486057862733896,
"formula_full": "Ti6 Ga16 Os7",
"formula_reduced": "Ti6Ga16Os7",
"formula_anonymous": "A6B7C16",
"energy": -181.09420639,
"energy_per_atom": -6.2446278065517244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.09420639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.260000Z",
"spacegroup": 225
},
{
"id": "mp-1187606",
"created_at": "2022-09-04T14:45:19.021559Z",
"structure_string": "Tm1 Lu1 Cu2\n1.0\n0.000000 3.401077 3.401077\n3.401077 0.000000 3.401077\n3.401077 3.401077 0.000000\nTm Lu Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Lu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Lu",
"Cu"
],
"chemical_system": "Cu-Lu-Tm",
"density": 9.93995354661282,
"density_atomic": 0.05083708058232933,
"volume": 78.68272438505008,
"volume_molar": 11.8459610406764,
"formula_full": "Tm1 Lu1 Cu2",
"formula_reduced": "TmLuCu2",
"formula_anonymous": "ABC2",
"energy": -18.38295488,
"energy_per_atom": -4.59573872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38295488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.820000Z",
"spacegroup": 225
},
{
"id": "mp-1216635",
"created_at": "2022-09-04T14:45:14.733030Z",
"structure_string": "Ti1 Sn1 Ir1\n1.0\n0.000000 3.106169 3.106169\n3.106169 0.000000 3.106169\n3.106169 3.106169 0.000000\nTi Sn Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"Ir"
],
"chemical_system": "Ir-Sn-Ti",
"density": 9.940060562457983,
"density_atomic": 0.05005137534969919,
"volume": 59.938412861576445,
"volume_molar": 12.031918639446927,
"formula_full": "Ti1 Sn1 Ir1",
"formula_reduced": "TiSnIr",
"formula_anonymous": "ABC",
"energy": -22.44964244,
"energy_per_atom": -7.4832141466666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.44964244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1684965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.926000Z",
"spacegroup": 216
},
{
"id": "mp-1102359",
"created_at": "2022-09-04T14:48:14.154967Z",
"structure_string": "Pb4 O8\n1.0\n0.000000 0.000000 3.799880\n5.544225 0.000000 0.000000\n0.000000 7.586712 0.000000\nPb O\n4 8\ndirect\n0.250000 0.767100 0.412498 Pb\n0.250000 0.267100 0.087502 Pb\n0.750000 0.232900 0.587502 Pb\n0.750000 0.732900 0.912498 Pb\n0.250000 0.884203 0.113395 O\n0.250000 0.384203 0.386605 O\n0.750000 0.115797 0.886605 O\n0.750000 0.615797 0.613395 O\n0.750000 0.476745 0.133934 O\n0.750000 0.976745 0.366066 O\n0.250000 0.523255 0.866066 O\n0.250000 0.023255 0.633934 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.940397663888033,
"density_atomic": 0.07507873028166877,
"volume": 159.83221819255942,
"volume_molar": 8.021100966155213,
"formula_full": "Pb4 O8",
"formula_reduced": "PbO2",
"formula_anonymous": "AB2",
"energy": -68.46365447,
"energy_per_atom": -5.705304539166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.96765447,
"band_gap": 0.5355999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.192000Z",
"spacegroup": 62
},
{
"id": "mp-28001",
"created_at": "2022-09-04T14:41:25.284978Z",
"structure_string": "Lu6 B24 Rh24\n1.0\n3.753669 -11.192811 0.000000\n3.753669 11.192811 0.000000\n0.000000 0.000000 7.512710\nLu B Rh\n6 24 24\ndirect\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.666832 0.333168 0.500000 Lu\n0.333168 0.666832 0.500000 Lu\n0.833168 0.166832 0.000000 Lu\n0.166832 0.833168 0.000000 Lu\n0.408978 0.302084 0.334258 B\n0.302084 0.408978 0.665742 B\n0.591022 0.697916 0.334258 B\n0.697916 0.591022 0.665742 B\n0.091022 0.197916 0.165742 B\n0.197916 0.091022 0.834258 B\n0.947933 0.391048 0.636329 B\n0.391048 0.947933 0.363671 B\n0.052067 0.608952 0.636329 B\n0.608952 0.052067 0.363671 B\n0.552067 0.108952 0.863671 B\n0.108952 0.552067 0.136329 B\n0.447933 0.891048 0.863671 B\n0.891048 0.447933 0.136329 B\n0.026567 0.247401 0.328028 B\n0.247401 0.026567 0.671972 B\n0.973433 0.752599 0.328028 B\n0.752599 0.973433 0.671972 B\n0.473433 0.252599 0.171972 B\n0.252599 0.473433 0.828028 B\n0.526567 0.747401 0.171972 B\n0.747401 0.526567 0.828028 B\n0.908978 0.802084 0.165742 B\n0.802084 0.908978 0.834258 B\n0.106434 0.192258 0.875989 Rh\n0.192258 0.106434 0.124011 Rh\n0.606434 0.692258 0.624011 Rh\n0.692258 0.606434 0.375989 Rh\n0.393566 0.307742 0.624011 Rh\n0.307742 0.393566 0.375989 Rh\n0.028565 0.279633 0.614352 Rh\n0.279633 0.028565 0.385648 Rh\n0.971435 0.720367 0.614352 Rh\n0.720367 0.971435 0.385648 Rh\n0.471435 0.220367 0.885648 Rh\n0.220367 0.471435 0.114352 Rh\n0.528565 0.779633 0.885648 Rh\n0.779633 0.528565 0.114352 Rh\n0.907511 0.324916 0.344051 Rh\n0.324916 0.907511 0.655949 Rh\n0.092489 0.675084 0.344051 Rh\n0.675084 0.092489 0.655949 Rh\n0.592489 0.175084 0.155949 Rh\n0.175084 0.592489 0.844051 Rh\n0.407511 0.824916 0.155949 Rh\n0.824916 0.407511 0.844051 Rh\n0.807742 0.893566 0.124011 Rh\n0.893566 0.807742 0.875989 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Lu",
"B",
"Rh"
],
"chemical_system": "B-Lu-Rh",
"density": 9.940403072135538,
"density_atomic": 0.08554054150703672,
"volume": 631.279613720447,
"volume_molar": 7.040101282857331,
"formula_full": "Lu6 B24 Rh24",
"formula_reduced": "Lu(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -395.23760201,
"energy_per_atom": -7.319214852037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.23760201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0099767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.112000Z",
"spacegroup": 68
},
{
"id": "mp-1103999",
"created_at": "2022-09-04T14:41:31.821141Z",
"structure_string": "Ba3 In1 Hg10\n1.0\n-2.681894 5.070012 7.778848\n2.681894 -5.070012 7.778848\n2.681894 5.070012 -7.778848\nBa In Hg\n3 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.701097 0.701097 0.000000 Ba\n0.298903 0.298903 0.000000 Ba\n0.500000 0.000000 0.500000 In\n0.142893 0.858706 0.284187 Hg\n0.857107 0.141294 0.715813 Hg\n0.425481 0.141294 0.284187 Hg\n0.574519 0.858706 0.715813 Hg\n0.017621 0.662210 0.355410 Hg\n0.982379 0.337790 0.644590 Hg\n0.693200 0.337790 0.355410 Hg\n0.306800 0.662210 0.644590 Hg\n0.678831 0.500000 0.178831 Hg\n0.321169 0.500000 0.821169 Hg\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"In",
"Hg"
],
"chemical_system": "Ba-Hg-In",
"density": 9.940467362446002,
"density_atomic": 0.03309041112920736,
"volume": 423.0832897583087,
"volume_molar": 18.19905088663144,
"formula_full": "Ba3 In1 Hg10",
"formula_reduced": "Ba3InHg10",
"formula_anonymous": "AB3C10",
"energy": -16.8281161,
"energy_per_atom": -1.2020082928571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.8281161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4085588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.393000Z",
"spacegroup": 71
}
]
}