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=-updated_at&page=10411",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10409",
"results": [
{
"id": "mp-1235522",
"created_at": "2022-09-04T14:40:25.864642Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.919346 -0.034495 0.570426\n-2.989359 5.108974 -0.570955\n0.635243 -0.368454 7.637333\nBa Li Ti O\n3 1 3 8\ndirect\n0.991367 0.008296 0.029199 Ba\n0.362774 0.636672 0.704443 Ba\n0.615815 0.383766 0.282069 Ba\n0.842084 0.158133 0.445772 Li\n0.061287 0.938155 0.589225 Ti\n0.316505 0.683264 0.157616 Ti\n0.681373 0.318162 0.846849 Ti\n0.981747 0.519301 0.986388 O\n0.110746 0.412703 0.297268 O\n0.480114 0.018049 0.986180 O\n0.587334 0.890187 0.296981 O\n0.392775 0.133889 0.658095 O\n0.488461 0.511696 0.984024 O\n0.865982 0.606631 0.658043 O\n0.881356 0.117905 0.679733 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 5.035200449728058,
"density_atomic": 0.06586941344968868,
"volume": 227.72329696630834,
"volume_molar": 9.142544991082598,
"formula_full": "Ba3 Li1 Ti3 O8",
"formula_reduced": "Ba3LiTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -116.08688542,
"energy_per_atom": -7.739125694666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.59088542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9911477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.546000Z",
"spacegroup": 8
},
{
"id": "mp-1210526",
"created_at": "2022-09-04T14:40:23.533105Z",
"structure_string": "Na4 Ho2 Nb10 O30\n1.0\n12.650702 0.000000 0.000000\n0.000000 12.650702 0.000000\n0.000000 0.000000 3.936604\nNa Ho Nb O\n4 2 10 30\ndirect\n0.673106 0.173106 0.500000 Na\n0.326894 0.826894 0.500000 Na\n0.173106 0.326894 0.500000 Na\n0.826894 0.673106 0.500000 Na\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.211912 0.078363 0.000000 Nb\n0.788088 0.921637 0.000000 Nb\n0.078363 0.788088 0.000000 Nb\n0.711912 0.421637 0.000000 Nb\n0.921637 0.211912 0.000000 Nb\n0.288088 0.578363 0.000000 Nb\n0.578363 0.711912 0.000000 Nb\n0.421637 0.288088 0.000000 Nb\n0.186705 0.081521 0.500000 O\n0.813295 0.918479 0.500000 O\n0.081521 0.813295 0.500000 O\n0.686705 0.418479 0.500000 O\n0.918479 0.186705 0.500000 O\n0.313295 0.581521 0.500000 O\n0.581521 0.686705 0.500000 O\n0.418479 0.313295 0.500000 O\n0.224788 0.724788 0.000000 O\n0.775212 0.275212 0.000000 O\n0.724788 0.775212 0.000000 O\n0.275212 0.224788 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.055917 0.129905 0.000000 O\n0.944083 0.870095 0.000000 O\n0.129905 0.944083 0.000000 O\n0.555917 0.370095 0.000000 O\n0.870095 0.055917 0.000000 O\n0.444083 0.629905 0.000000 O\n0.629905 0.555917 0.000000 O\n0.370095 0.444083 0.000000 O\n0.340751 0.997631 0.000000 O\n0.659249 0.002369 0.000000 O\n0.997631 0.659249 0.000000 O\n0.840751 0.502369 0.000000 O\n0.002369 0.340751 0.000000 O\n0.159249 0.497631 0.000000 O\n0.497631 0.840751 0.000000 O\n0.502369 0.159249 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Ho",
"Nb",
"O"
],
"chemical_system": "Ho-Na-Nb-O",
"density": 4.8256360245169825,
"density_atomic": 0.07301411928870147,
"volume": 630.0151319789767,
"volume_molar": 8.247912621102989,
"formula_full": "Na4 Ho2 Nb10 O30",
"formula_reduced": "Na2HoNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -402.49702388,
"energy_per_atom": -8.74993530173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.88702388,
"band_gap": 1.923,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.545000Z",
"spacegroup": 127
},
{
"id": "mp-1041911",
"created_at": "2022-09-04T14:40:06.920231Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n-2.966724 2.981610 4.020463\n2.966724 -2.981610 4.020463\n2.966724 2.981610 -4.020463\nMg Ni O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.615840 0.865840 0.750000 Ni\n0.384160 0.134160 0.250000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.777087 0.265378 0.511709 O\n0.253711 0.740745 0.987033 O\n0.253669 0.265378 0.988291 O\n0.253711 0.266678 0.512967 O\n0.746289 0.733322 0.487033 O\n0.746289 0.259255 0.012967 O\n0.746331 0.734622 0.011709 O\n0.222913 0.734622 0.488291 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.802053145219926,
"density_atomic": 0.09841561106822298,
"volume": 142.25385432291853,
"volume_molar": 6.119090959893927,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.3619277,
"energy_per_atom": -6.168709121428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.7019277,
"band_gap": 0.0354999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.540000Z",
"spacegroup": 74
},
{
"id": "mp-1192664",
"created_at": "2022-09-04T14:39:58.696000Z",
"structure_string": "Ce6 Mg23 As1\n1.0\n0.000000 7.256585 7.256585\n7.256585 0.000000 7.256585\n7.256585 7.256585 0.000000\nCe Mg As\n6 23 1\ndirect\n0.794927 0.794927 0.205073 Ce\n0.205073 0.794927 0.205073 Ce\n0.794927 0.205073 0.205073 Ce\n0.205073 0.205073 0.794927 Ce\n0.794927 0.205073 0.794927 Ce\n0.205073 0.794927 0.794927 Ce\n0.827412 0.827412 0.517765 Mg\n0.827412 0.517765 0.827412 Mg\n0.517765 0.827412 0.827412 Mg\n0.827412 0.827412 0.827412 Mg\n0.172588 0.172588 0.482235 Mg\n0.172588 0.482235 0.172588 Mg\n0.482235 0.172588 0.172588 Mg\n0.172588 0.172588 0.172588 Mg\n0.619697 0.619697 0.140910 Mg\n0.619697 0.140910 0.619697 Mg\n0.140910 0.619697 0.619697 Mg\n0.619697 0.619697 0.619697 Mg\n0.380303 0.380303 0.859090 Mg\n0.380303 0.859090 0.380303 Mg\n0.859090 0.380303 0.380303 Mg\n0.380303 0.380303 0.380303 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 As\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"As"
],
"chemical_system": "As-Ce-Mg",
"density": 3.2041000763113843,
"density_atomic": 0.03925494731774278,
"volume": 764.2348812028681,
"volume_molar": 15.341100094351834,
"formula_full": "Ce6 Mg23 As1",
"formula_reduced": "Ce6Mg23As",
"formula_anonymous": "AB6C23",
"energy": -80.55610098,
"energy_per_atom": -2.685203366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.55610098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.182628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.539000Z",
"spacegroup": 225
},
{
"id": "mp-3688",
"created_at": "2022-09-04T14:40:14.795339Z",
"structure_string": "Er4 Sn4 O14\n1.0\n0.000000 5.223732 5.223732\n5.223732 0.000000 5.223732\n5.223732 5.223732 0.000000\nEr Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Er\n0.125000 0.625000 0.125000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.534423 0.965577 0.534423 O\n0.284423 0.715577 0.284423 O\n0.534423 0.534423 0.965577 O\n0.965577 0.534423 0.534423 O\n0.534423 0.965577 0.965577 O\n0.965577 0.965577 0.534423 O\n0.965577 0.534423 0.965577 O\n0.715577 0.284423 0.284423 O\n0.284423 0.715577 0.715577 O\n0.715577 0.284423 0.715577 O\n0.284423 0.284423 0.715577 O\n0.715577 0.715577 0.284423 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Sn",
"O"
],
"chemical_system": "Er-O-Sn",
"density": 7.967471186788343,
"density_atomic": 0.0771702704342605,
"volume": 285.083878496205,
"volume_molar": 7.803705657776744,
"formula_full": "Er4 Sn4 O14",
"formula_reduced": "Er2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -170.26131845,
"energy_per_atom": -7.739150838636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.64331845,
"band_gap": 2.6825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.538000Z",
"spacegroup": 227
},
{
"id": "mp-1022683",
"created_at": "2022-09-04T14:39:57.748504Z",
"structure_string": "Y2 Mg12 Mo2\n1.0\n5.012829 0.000000 0.000000\n0.000000 6.290864 0.000000\n0.000000 0.000000 11.270474\nY Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.310483 Y\n0.000000 0.000000 0.810483 Y\n0.000000 0.262280 0.076388 Mg\n0.000000 0.737720 0.076388 Mg\n0.000000 0.000000 0.332392 Mg\n0.500000 0.752879 0.425293 Mg\n0.500000 0.247121 0.425293 Mg\n0.500000 0.000000 0.170212 Mg\n0.000000 0.762280 0.576388 Mg\n0.000000 0.237720 0.576388 Mg\n0.000000 0.500000 0.832392 Mg\n0.500000 0.252879 0.925293 Mg\n0.500000 0.747121 0.925293 Mg\n0.500000 0.500000 0.670212 Mg\n0.500000 0.500000 0.183551 Mo\n0.500000 0.000000 0.683551 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Y",
"density": 3.0899126603400098,
"density_atomic": 0.0450178360061168,
"volume": 355.4146849223494,
"volume_molar": 13.377232879833986,
"formula_full": "Y2 Mg12 Mo2",
"formula_reduced": "YMg6Mo",
"formula_anonymous": "ABC6",
"energy": -50.65775499,
"energy_per_atom": -3.166109686875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.65775499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.538000Z",
"spacegroup": 38
},
{
"id": "mp-22652",
"created_at": "2022-09-04T14:40:10.424419Z",
"structure_string": "Fe12 S12\n1.0\n5.646799 0.000000 0.000000\n0.000000 6.520396 0.000000\n0.000000 0.151441 7.939448\nFe S\n12 12\ndirect\n0.725724 0.540893 0.923582 Fe\n0.225724 0.459107 0.576418 Fe\n0.274276 0.459107 0.076418 Fe\n0.774276 0.540893 0.423582 Fe\n0.291919 0.826393 0.710736 Fe\n0.791919 0.173607 0.789264 Fe\n0.708081 0.173607 0.289264 Fe\n0.208081 0.826393 0.210736 Fe\n0.698798 0.908579 0.562027 Fe\n0.198798 0.091421 0.937973 Fe\n0.301202 0.091421 0.437973 Fe\n0.801202 0.908579 0.062027 Fe\n0.073341 0.407269 0.838831 S\n0.573341 0.592731 0.661169 S\n0.926659 0.592731 0.161169 S\n0.426659 0.407269 0.338831 S\n0.585547 0.241528 0.024347 S\n0.085547 0.758472 0.475653 S\n0.414453 0.758472 0.975653 S\n0.914453 0.241528 0.524347 S\n0.432932 0.131294 0.690202 S\n0.932932 0.868706 0.809798 S\n0.567068 0.868706 0.309798 S\n0.067068 0.131294 0.190202 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 5.992416808101233,
"density_atomic": 0.08210027874746101,
"volume": 292.3254386726697,
"volume_molar": 7.335103914231517,
"formula_full": "Fe12 S12",
"formula_reduced": "FeS",
"formula_anonymous": "AB",
"energy": -165.4858948,
"energy_per_atom": -6.895245616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.4498948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.536000Z",
"spacegroup": 14
},
{
"id": "mp-1222859",
"created_at": "2022-09-04T14:40:06.409421Z",
"structure_string": "Li2 La3 Nd1 Sb2 O12\n1.0\n5.651008 0.000000 0.000000\n-0.016476 5.785009 0.000000\n-0.053800 -0.001015 8.071922\nLi La Nd Sb O\n2 3 1 2 12\ndirect\n0.501010 0.999957 0.498559 Li\n0.999206 0.498997 0.001274 Li\n0.513938 0.545853 0.748616 La\n0.987302 0.043840 0.750695 La\n0.487247 0.454070 0.251219 La\n0.016585 0.946786 0.247924 Nd\n0.998846 0.499552 0.498262 Sb\n0.501333 0.000315 0.001615 Sb\n0.902867 0.537163 0.260074 O\n0.403860 0.968530 0.762352 O\n0.096991 0.467842 0.737836 O\n0.605953 0.032507 0.239247 O\n0.714128 0.303888 0.548321 O\n0.216287 0.194941 0.052873 O\n0.280377 0.699933 0.448941 O\n0.783340 0.803234 0.952447 O\n0.805937 0.781979 0.552846 O\n0.302716 0.720616 0.056797 O\n0.189658 0.215524 0.443583 O\n0.692418 0.284474 0.946517 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"La",
"Nd",
"Sb",
"O"
],
"chemical_system": "La-Li-Nd-O-Sb",
"density": 6.35792507116496,
"density_atomic": 0.07579194949718629,
"volume": 263.8802687182823,
"volume_molar": 7.945620610040604,
"formula_full": "Li2 La3 Nd1 Sb2 O12",
"formula_reduced": "Li2La3Nd(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -151.92629729,
"energy_per_atom": -7.5963148645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.68229729,
"band_gap": 3.9249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.535000Z",
"spacegroup": 1
},
{
"id": "mp-1058798",
"created_at": "2022-09-04T14:40:16.747240Z",
"structure_string": "Li1 Be1\n1.0\n2.811153 0.000000 0.000000\n0.000000 2.811153 0.000000\n0.000000 0.000000 2.811153\nLi Be\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Be\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Li",
"Be"
],
"chemical_system": "Be-Li",
"density": 1.1924576600109447,
"density_atomic": 0.09002778105844694,
"volume": 22.21536481835068,
"volume_molar": 6.689202698542981,
"formula_full": "Li1 Be1",
"formula_reduced": "LiBe",
"formula_anonymous": "AB",
"energy": -4.91636887,
"energy_per_atom": -2.458184435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.91636887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.534000Z",
"spacegroup": 221
},
{
"id": "mp-554542",
"created_at": "2022-09-04T14:40:25.030898Z",
"structure_string": "Mg6 B2 O6 F6\n1.0\n4.449741 -7.707178 0.000000\n4.449741 7.707178 0.000000\n0.000000 0.000000 3.141004\nMg B O F\n6 2 6 6\ndirect\n0.366866 0.029930 0.250000 Mg\n0.029930 0.663064 0.750000 Mg\n0.633134 0.970070 0.750000 Mg\n0.663064 0.633134 0.250000 Mg\n0.970070 0.336936 0.250000 Mg\n0.336936 0.366866 0.750000 Mg\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.449171 0.845196 0.250000 O\n0.845196 0.396025 0.750000 O\n0.396025 0.550829 0.250000 O\n0.603975 0.449171 0.750000 O\n0.550829 0.154804 0.750000 O\n0.154804 0.603975 0.250000 O\n0.700694 0.789881 0.750000 F\n0.210119 0.910813 0.750000 F\n0.299306 0.210119 0.250000 F\n0.910813 0.700694 0.250000 F\n0.789881 0.089187 0.250000 F\n0.089187 0.299306 0.750000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O",
"density": 2.9091562960893906,
"density_atomic": 0.09283278678689158,
"volume": 215.4411247602888,
"volume_molar": 6.4870838939959015,
"formula_full": "Mg6 B2 O6 F6",
"formula_reduced": "Mg3B(OF)3",
"formula_anonymous": "AB3C3D3",
"energy": -132.60777616,
"energy_per_atom": -6.630388807999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.71377616,
"band_gap": 5.5701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.534000Z",
"spacegroup": 176
},
{
"id": "mp-1197050",
"created_at": "2022-09-04T14:40:10.949793Z",
"structure_string": "Y8 Zr4 S20\n1.0\n7.271887 0.000000 0.000000\n0.000000 7.768030 0.000000\n0.000000 0.000000 11.615667\nY Zr S\n8 4 20\ndirect\n0.522425 0.497356 0.320966 Y\n0.977575 0.002644 0.820966 Y\n0.477575 0.997356 0.679034 Y\n0.022425 0.502644 0.179034 Y\n0.477575 0.502644 0.679034 Y\n0.022425 0.997356 0.179034 Y\n0.522425 0.002644 0.320966 Y\n0.977575 0.497356 0.820966 Y\n0.077682 0.750000 0.493686 Zr\n0.422318 0.750000 0.993686 Zr\n0.922318 0.250000 0.506314 Zr\n0.577682 0.250000 0.006314 Zr\n0.839018 0.962855 0.594893 S\n0.660982 0.537145 0.094893 S\n0.160982 0.462855 0.405107 S\n0.339018 0.037145 0.905107 S\n0.160982 0.037145 0.405107 S\n0.339018 0.462855 0.905107 S\n0.839018 0.537145 0.594893 S\n0.660982 0.962855 0.094893 S\n0.830398 0.750000 0.318280 S\n0.669602 0.750000 0.818280 S\n0.169602 0.250000 0.681720 S\n0.330398 0.250000 0.181720 S\n0.448123 0.750000 0.497825 S\n0.051877 0.750000 0.997825 S\n0.551877 0.250000 0.502175 S\n0.948123 0.250000 0.002175 S\n0.190199 0.750000 0.708389 S\n0.309801 0.750000 0.208389 S\n0.809801 0.250000 0.291611 S\n0.690199 0.250000 0.791611 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Y",
"Zr",
"S"
],
"chemical_system": "S-Y-Zr",
"density": 4.3463951782678745,
"density_atomic": 0.04876944456473975,
"volume": 656.1485431215258,
"volume_molar": 12.348184019208619,
"formula_full": "Y8 Zr4 S20",
"formula_reduced": "Y2ZrS5",
"formula_anonymous": "AB2C5",
"energy": -238.35680497,
"energy_per_atom": -7.4486501553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.29680497,
"band_gap": 1.2348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0057389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.532000Z",
"spacegroup": 62
},
{
"id": "mp-1225900",
"created_at": "2022-09-04T14:40:05.917236Z",
"structure_string": "Er6 Ga17 Pd5\n1.0\n2.138174 7.860256 0.000000\n-2.138174 7.860256 0.000000\n0.000000 3.871283 15.158627\nEr Ga Pd\n6 17 5\ndirect\n0.749351 0.749351 0.751335 Er\n0.250649 0.250649 0.248665 Er\n0.600401 0.600401 0.599932 Er\n0.096280 0.096280 0.096331 Er\n0.903720 0.903720 0.903669 Er\n0.399599 0.399599 0.400068 Er\n0.821500 0.821500 0.540260 Ga\n0.326860 0.326860 0.041850 Ga\n0.673140 0.673140 0.958150 Ga\n0.178500 0.178500 0.459740 Ga\n0.542334 0.542334 0.826703 Ga\n0.040385 0.040385 0.321823 Ga\n0.959615 0.959615 0.678177 Ga\n0.457666 0.457666 0.173297 Ga\n0.264432 0.264432 0.895592 Ga\n0.760634 0.760634 0.394226 Ga\n0.239366 0.239366 0.605774 Ga\n0.735568 0.735568 0.104408 Ga\n0.395470 0.395470 0.761730 Ga\n0.893823 0.893823 0.263685 Ga\n0.106177 0.106177 0.736315 Ga\n0.604530 0.604530 0.238270 Ga\n0.000000 0.000000 0.500000 Ga\n0.100419 0.100419 0.899613 Pd\n0.590321 0.590321 0.409331 Pd\n0.409679 0.409679 0.590669 Pd\n0.899581 0.899581 0.100387 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Pd"
],
"chemical_system": "Er-Ga-Pd",
"density": 8.867460515644604,
"density_atomic": 0.05495262388498965,
"volume": 509.5298098704295,
"volume_molar": 10.958786558770587,
"formula_full": "Er6 Ga17 Pd5",
"formula_reduced": "Er6Ga17Pd5",
"formula_anonymous": "A5B6C17",
"energy": -123.64451552,
"energy_per_atom": -4.415875554285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.64451552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0440619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.530000Z",
"spacegroup": 12
}
]
}