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=is_stable&page=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=112",
"results": [
{
"id": "mp-1212814",
"created_at": "2022-09-04T14:43:16.681608Z",
"structure_string": "Fe3 N1 F9\n1.0\n3.762889 -6.517514 0.000000\n3.762889 6.517514 0.000000\n0.000000 0.000000 3.905814\nFe N F\n3 1 9\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n0.208908 0.417816 0.500000 F\n0.791092 0.582184 0.500000 F\n0.582184 0.791092 0.500000 F\n0.417816 0.208908 0.500000 F\n0.208908 0.791092 0.500000 F\n0.791092 0.208908 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Fe",
"N",
"F"
],
"chemical_system": "F-Fe-N",
"density": 3.055603185423041,
"density_atomic": 0.06785758802250717,
"volume": 191.57769055522763,
"volume_molar": 8.874675530763872,
"formula_full": "Fe3 N1 F9",
"formula_reduced": "Fe3NF9",
"formula_anonymous": "AB3C9",
"energy": -77.29542947,
"energy_per_atom": -5.945802266923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.36942947,
"band_gap": 1.6916,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9980316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.309000Z",
"spacegroup": 191
},
{
"id": "mp-23785",
"created_at": "2022-09-04T14:43:16.682740Z",
"structure_string": "Li2 Mn2 H12 O14\n1.0\n3.885061 -6.729124 0.000000\n3.885061 6.729124 0.000000\n0.000000 0.000000 5.650003\nLi Mn H O\n2 2 12 14\ndirect\n0.000000 0.000000 0.718806 Li\n0.000000 0.000000 0.218806 Li\n0.333333 0.666667 0.001831 Mn\n0.666667 0.333333 0.501831 Mn\n0.668407 0.934830 0.457270 H\n0.331593 0.266422 0.957270 H\n0.065170 0.733578 0.457270 H\n0.266422 0.331593 0.457270 H\n0.733578 0.668407 0.957270 H\n0.331593 0.065170 0.957270 H\n0.934830 0.266422 0.957270 H\n0.668407 0.733578 0.457270 H\n0.934830 0.668407 0.957270 H\n0.733578 0.065170 0.957270 H\n0.266422 0.934830 0.457270 H\n0.065170 0.331593 0.457270 H\n0.878269 0.756538 0.968293 O\n0.552572 0.105143 0.408569 O\n0.756538 0.878269 0.468293 O\n0.878269 0.121731 0.968293 O\n0.121731 0.878269 0.468293 O\n0.552572 0.447428 0.408569 O\n0.105143 0.552572 0.908569 O\n0.447428 0.894857 0.908569 O\n0.121731 0.243462 0.468293 O\n0.894857 0.447428 0.408569 O\n0.447428 0.552572 0.908569 O\n0.666667 0.333333 0.786459 O\n0.333333 0.666667 0.286459 O\n0.243462 0.121731 0.968293 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O",
"density": 2.022690740625693,
"density_atomic": 0.10155146832987032,
"volume": 295.4167034055165,
"volume_molar": 5.9301365692106405,
"formula_full": "Li2 Mn2 H12 O14",
"formula_reduced": "LiMnH6O7",
"formula_anonymous": "ABC6D7",
"energy": -171.81332002000002,
"energy_per_atom": -5.727110667333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.85932002,
"band_gap": 2.1661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.170000Z",
"spacegroup": 186
},
{
"id": "mp-1460",
"created_at": "2022-09-04T14:43:16.703818Z",
"structure_string": "Rb2 Ga14\n1.0\n9.784281 -3.380192 0.000000\n9.784281 3.380192 0.000000\n8.616521 0.000000 5.737022\nRb Ga\n2 14\ndirect\n0.195772 0.195772 0.195772 Rb\n0.804228 0.804228 0.804228 Rb\n0.455518 0.455518 0.455518 Ga\n0.544482 0.544482 0.544482 Ga\n0.581923 0.181581 0.181581 Ga\n0.181581 0.181581 0.581923 Ga\n0.181581 0.581923 0.181581 Ga\n0.818419 0.418077 0.818419 Ga\n0.418077 0.818419 0.818419 Ga\n0.818419 0.818419 0.418077 Ga\n0.798207 0.216289 0.216289 Ga\n0.216289 0.216289 0.798207 Ga\n0.216289 0.798207 0.216289 Ga\n0.783711 0.201793 0.783711 Ga\n0.201793 0.783711 0.783711 Ga\n0.783711 0.783711 0.201793 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Rb",
"Ga"
],
"chemical_system": "Ga-Rb",
"density": 5.019350538431314,
"density_atomic": 0.04216316317738332,
"volume": 379.47816990596516,
"volume_molar": 14.28294346575574,
"formula_full": "Rb2 Ga14",
"formula_reduced": "RbGa7",
"formula_anonymous": "AB7",
"energy": -46.01083241,
"energy_per_atom": -2.875677025625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.01083241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.665000Z",
"spacegroup": 166
},
{
"id": "mp-1212669",
"created_at": "2022-09-04T14:43:16.710484Z",
"structure_string": "Gd10 B6 O26\n1.0\n4.531050 -7.848008 0.000000\n4.531050 7.848008 0.000000\n0.000000 0.000000 6.841797\nGd B O\n10 6 26\ndirect\n0.250778 0.239315 0.250000 Gd\n0.749222 0.760685 0.750000 Gd\n0.760685 0.011463 0.250000 Gd\n0.239315 0.988537 0.750000 Gd\n0.988537 0.749222 0.250000 Gd\n0.011463 0.250778 0.750000 Gd\n0.333333 0.666667 0.001387 Gd\n0.666667 0.333333 0.998613 Gd\n0.666667 0.333333 0.501387 Gd\n0.333333 0.666667 0.498613 Gd\n0.030256 0.399808 0.250000 B\n0.969744 0.600192 0.750000 B\n0.600192 0.630448 0.250000 B\n0.399808 0.369552 0.750000 B\n0.369552 0.969744 0.250000 B\n0.630448 0.030256 0.750000 B\n0.124204 0.588725 0.250000 O\n0.875796 0.411275 0.750000 O\n0.411275 0.535479 0.250000 O\n0.588725 0.464521 0.750000 O\n0.464521 0.875796 0.250000 O\n0.535479 0.124204 0.750000 O\n0.088746 0.346744 0.073611 O\n0.911254 0.653256 0.926389 O\n0.653256 0.742003 0.073611 O\n0.911254 0.653256 0.573611 O\n0.346744 0.257997 0.926389 O\n0.088746 0.346744 0.426389 O\n0.257997 0.911254 0.073611 O\n0.346744 0.257997 0.573611 O\n0.742003 0.088746 0.926389 O\n0.653256 0.742003 0.426389 O\n0.742003 0.088746 0.573611 O\n0.257997 0.911254 0.426389 O\n0.482278 0.154882 0.250000 O\n0.517722 0.845118 0.750000 O\n0.845118 0.327396 0.250000 O\n0.154882 0.672604 0.750000 O\n0.672604 0.517722 0.250000 O\n0.327396 0.482278 0.750000 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 7.007348111911611,
"density_atomic": 0.08631590308946173,
"volume": 486.5847253717463,
"volume_molar": 6.976861209177617,
"formula_full": "Gd10 B6 O26",
"formula_reduced": "Gd5B3O13",
"formula_anonymous": "A3B5C13",
"energy": -452.18719966,
"energy_per_atom": -10.766361896666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.32519966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 66.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.169000Z",
"spacegroup": 176
},
{
"id": "mp-640333",
"created_at": "2022-09-04T14:43:16.837654Z",
"structure_string": "K49 Tl108\n1.0\n17.779576 0.000000 0.000000\n0.000000 17.779576 0.000000\n0.000000 0.000000 17.779576\nK Tl\n49 108\ndirect\n0.000000 0.877250 0.695015 K\n0.205127 0.634648 0.500000 K\n0.877250 0.695015 0.000000 K\n0.812704 0.812704 0.812704 K\n0.365352 0.500000 0.205127 K\n0.187296 0.187296 0.187296 K\n0.634648 0.500000 0.794873 K\n0.000000 0.122750 0.304985 K\n0.500000 0.794873 0.634648 K\n0.689556 0.689556 0.310444 K\n0.689556 0.689556 0.689556 K\n0.794873 0.634648 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.229134 0.500000 K\n0.812704 0.187296 0.187296 K\n0.187296 0.812704 0.812704 K\n0.365352 0.500000 0.794873 K\n0.500000 0.205127 0.634648 K\n0.310444 0.310444 0.310444 K\n0.500000 0.000000 0.500000 K\n0.500000 0.794873 0.365352 K\n0.634648 0.500000 0.205127 K\n0.689556 0.310444 0.689556 K\n0.187296 0.812704 0.187296 K\n0.187296 0.187296 0.812704 K\n0.689556 0.310444 0.310444 K\n0.812704 0.187296 0.812704 K\n0.304985 0.000000 0.122750 K\n0.695015 0.000000 0.122750 K\n0.310444 0.310444 0.689556 K\n0.229134 0.500000 0.000000 K\n0.812704 0.812704 0.187296 K\n0.770866 0.500000 0.000000 K\n0.500000 0.000000 0.770866 K\n0.000000 0.500000 0.500000 K\n0.310444 0.689556 0.689556 K\n0.205127 0.365352 0.500000 K\n0.000000 0.122750 0.695015 K\n0.877250 0.304985 0.000000 K\n0.122750 0.695015 0.000000 K\n0.500000 0.205127 0.365352 K\n0.500000 0.000000 0.229134 K\n0.304985 0.000000 0.877250 K\n0.310444 0.689556 0.310444 K\n0.000000 0.877250 0.304985 K\n0.695015 0.000000 0.877250 K\n0.794873 0.365352 0.500000 K\n0.000000 0.770866 0.500000 K\n0.122750 0.304985 0.000000 K\n0.178616 0.162842 0.408037 Tl\n0.591963 0.821384 0.162842 Tl\n0.500000 0.340652 0.822841 Tl\n0.334244 0.091574 0.669187 Tl\n0.821384 0.162842 0.408037 Tl\n0.822841 0.500000 0.340652 Tl\n0.091574 0.330813 0.665756 Tl\n0.500000 0.340652 0.177159 Tl\n0.908426 0.330813 0.665756 Tl\n0.173906 0.000000 0.318482 Tl\n0.162842 0.408037 0.178616 Tl\n0.318482 0.826094 0.000000 Tl\n0.821384 0.837158 0.408037 Tl\n0.334244 0.908426 0.669187 Tl\n0.000000 0.500000 0.091660 Tl\n0.276311 0.000000 0.500000 Tl\n0.500000 0.276311 0.000000 Tl\n0.178616 0.837158 0.408037 Tl\n0.665756 0.908426 0.669187 Tl\n0.669187 0.334244 0.908426 Tl\n0.348690 0.500000 0.590782 Tl\n0.821384 0.837158 0.591963 Tl\n0.837158 0.591963 0.821384 Tl\n0.826094 0.000000 0.318482 Tl\n0.826094 0.000000 0.681518 Tl\n0.500000 0.908340 0.000000 Tl\n0.173906 0.000000 0.681518 Tl\n0.665756 0.091574 0.330813 Tl\n0.000000 0.681518 0.173906 Tl\n0.162842 0.591963 0.178616 Tl\n0.000000 0.318482 0.173906 Tl\n0.500000 0.659348 0.177159 Tl\n0.177159 0.500000 0.340652 Tl\n0.000000 0.681518 0.826094 Tl\n0.669187 0.665756 0.908426 Tl\n0.665756 0.908426 0.330813 Tl\n0.334244 0.091574 0.330813 Tl\n0.907816 0.000000 0.151017 Tl\n0.409218 0.651310 0.500000 Tl\n0.500000 0.590782 0.348690 Tl\n0.665756 0.091574 0.669187 Tl\n0.500000 0.590782 0.651310 Tl\n0.092184 0.000000 0.151017 Tl\n0.318482 0.173906 0.000000 Tl\n0.340652 0.822841 0.500000 Tl\n0.651310 0.500000 0.590782 Tl\n0.330813 0.334244 0.091574 Tl\n0.848983 0.092184 0.000000 Tl\n0.500000 0.723689 0.000000 Tl\n0.669187 0.665756 0.091574 Tl\n0.500000 0.659348 0.822841 Tl\n0.681518 0.173906 0.000000 Tl\n0.408037 0.821384 0.162842 Tl\n0.669187 0.334244 0.091574 Tl\n0.334244 0.908426 0.330813 Tl\n0.837158 0.591963 0.178616 Tl\n0.330813 0.334244 0.908426 Tl\n0.822841 0.500000 0.659348 Tl\n0.000000 0.318482 0.826094 Tl\n0.659348 0.822841 0.500000 Tl\n0.091660 0.000000 0.500000 Tl\n0.162842 0.591963 0.821384 Tl\n0.091574 0.669187 0.665756 Tl\n0.837158 0.408037 0.821384 Tl\n0.340652 0.177159 0.500000 Tl\n0.092184 0.000000 0.848983 Tl\n0.591963 0.821384 0.837158 Tl\n0.330813 0.665756 0.091574 Tl\n0.151017 0.092184 0.000000 Tl\n0.091574 0.669187 0.334244 Tl\n0.907816 0.000000 0.848983 Tl\n0.348690 0.500000 0.409218 Tl\n0.821384 0.162842 0.591963 Tl\n0.408037 0.821384 0.837158 Tl\n0.000000 0.151017 0.092184 Tl\n0.908426 0.330813 0.334244 Tl\n0.848983 0.907816 0.000000 Tl\n0.591963 0.178616 0.837158 Tl\n0.178616 0.162842 0.591963 Tl\n0.409218 0.348690 0.500000 Tl\n0.408037 0.178616 0.837158 Tl\n0.091574 0.330813 0.334244 Tl\n0.000000 0.848983 0.907816 Tl\n0.178616 0.837158 0.591963 Tl\n0.162842 0.408037 0.821384 Tl\n0.000000 0.500000 0.276311 Tl\n0.908340 0.000000 0.500000 Tl\n0.500000 0.091660 0.000000 Tl\n0.177159 0.500000 0.659348 Tl\n0.681518 0.826094 0.000000 Tl\n0.408037 0.178616 0.162842 Tl\n0.723689 0.000000 0.500000 Tl\n0.000000 0.848983 0.092184 Tl\n0.908426 0.669187 0.665756 Tl\n0.659348 0.177159 0.500000 Tl\n0.000000 0.500000 0.908340 Tl\n0.837158 0.408037 0.178616 Tl\n0.000000 0.151017 0.907816 Tl\n0.908426 0.669187 0.334244 Tl\n0.591963 0.178616 0.162842 Tl\n0.500000 0.409218 0.348690 Tl\n0.000000 0.500000 0.723689 Tl\n0.590782 0.651310 0.500000 Tl\n0.151017 0.907816 0.000000 Tl\n0.651310 0.500000 0.409218 Tl\n0.500000 0.409218 0.651310 Tl\n0.590782 0.348690 0.500000 Tl\n0.330813 0.665756 0.908426 Tl\n",
"nsites": 157,
"nelements": 2,
"elements": [
"K",
"Tl"
],
"chemical_system": "K-Tl",
"density": 7.087627755434814,
"density_atomic": 0.02793414947802711,
"volume": 5620.360846264375,
"volume_molar": 21.558346584838716,
"formula_full": "K49 Tl108",
"formula_reduced": "K49Tl108",
"formula_anonymous": "A49B108",
"energy": -328.08172966,
"energy_per_atom": -2.0896925456050957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.08172966,
"band_gap": 0.0491000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.721000Z",
"spacegroup": 200
},
{
"id": "mp-1001012",
"created_at": "2022-09-04T14:43:16.849442Z",
"structure_string": "Sc4 Zn2 S8\n1.0\n0.000000 5.275056 5.275056\n5.275056 0.000000 5.275056\n5.275056 5.275056 0.000000\nSc Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.859497 0.380168 0.380168 S\n0.380168 0.859497 0.380168 S\n0.380168 0.380168 0.859497 S\n0.380168 0.380168 0.380168 S\n0.390503 0.869832 0.869832 S\n0.869832 0.390503 0.869832 S\n0.869832 0.869832 0.390503 S\n0.869832 0.869832 0.869832 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"S"
],
"chemical_system": "S-Sc-Zn",
"density": 3.2080766346324734,
"density_atomic": 0.047688846367518044,
"volume": 293.5696932592548,
"volume_molar": 12.627985826266112,
"formula_full": "Sc4 Zn2 S8",
"formula_reduced": "Sc2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -87.20893971,
"energy_per_atom": -6.229209979285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.18493971,
"band_gap": 0.5768,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.162000Z",
"spacegroup": 227
},
{
"id": "mp-1197388",
"created_at": "2022-09-04T14:43:16.943629Z",
"structure_string": "Gd8 Fe56 C4\n1.0\n8.637209 0.000000 0.000000\n0.000000 8.637209 0.000000\n0.000000 0.000000 11.605812\nGd Fe C\n8 56 4\ndirect\n0.238637 0.761363 0.500000 Gd\n0.761363 0.238637 0.500000 Gd\n0.261363 0.261363 0.000000 Gd\n0.738637 0.738637 0.000000 Gd\n0.642323 0.642323 0.500000 Gd\n0.357677 0.357677 0.500000 Gd\n0.857677 0.142323 0.000000 Gd\n0.142323 0.857677 0.000000 Gd\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.108213 Fe\n0.000000 0.000000 0.608213 Fe\n0.500000 0.500000 0.891787 Fe\n0.000000 0.000000 0.391787 Fe\n0.184628 0.815372 0.254944 Fe\n0.815372 0.184628 0.254944 Fe\n0.315372 0.315372 0.754944 Fe\n0.684628 0.684628 0.754944 Fe\n0.815372 0.184628 0.745056 Fe\n0.184628 0.815372 0.745056 Fe\n0.684628 0.684628 0.245056 Fe\n0.315372 0.315372 0.245056 Fe\n0.404769 0.595231 0.293261 Fe\n0.595231 0.404769 0.293261 Fe\n0.095231 0.095231 0.793261 Fe\n0.904769 0.904769 0.793261 Fe\n0.595231 0.404769 0.706739 Fe\n0.404769 0.595231 0.706739 Fe\n0.904769 0.904769 0.206739 Fe\n0.095231 0.095231 0.206739 Fe\n0.145451 0.533281 0.319360 Fe\n0.854549 0.466719 0.319360 Fe\n0.354549 0.033281 0.819360 Fe\n0.645451 0.966719 0.819360 Fe\n0.854549 0.466719 0.680640 Fe\n0.145451 0.533281 0.680640 Fe\n0.645451 0.966719 0.180640 Fe\n0.354549 0.033281 0.180640 Fe\n0.533281 0.145451 0.319360 Fe\n0.466719 0.854549 0.319360 Fe\n0.033281 0.354549 0.819360 Fe\n0.966719 0.645451 0.819360 Fe\n0.466719 0.854549 0.680640 Fe\n0.533281 0.145451 0.680640 Fe\n0.966719 0.645451 0.180640 Fe\n0.033281 0.354549 0.180640 Fe\n0.934103 0.726870 0.376372 Fe\n0.065897 0.273130 0.376372 Fe\n0.565897 0.226870 0.876372 Fe\n0.434103 0.773130 0.876372 Fe\n0.065897 0.273130 0.623628 Fe\n0.934103 0.726870 0.623628 Fe\n0.434103 0.773130 0.123628 Fe\n0.565897 0.226870 0.123628 Fe\n0.726870 0.934103 0.376372 Fe\n0.273130 0.065897 0.376372 Fe\n0.226870 0.565897 0.876372 Fe\n0.773130 0.434103 0.876372 Fe\n0.273130 0.065897 0.623628 Fe\n0.726870 0.934103 0.623628 Fe\n0.773130 0.434103 0.123628 Fe\n0.226870 0.565897 0.123628 Fe\n0.872406 0.872406 0.500000 C\n0.127594 0.127594 0.500000 C\n0.627594 0.372406 0.000000 C\n0.372406 0.627594 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"C"
],
"chemical_system": "C-Fe-Gd",
"density": 8.502761194357651,
"density_atomic": 0.07853920921962962,
"volume": 865.8095832088476,
"volume_molar": 7.667687031530313,
"formula_full": "Gd8 Fe56 C4",
"formula_reduced": "Gd2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -624.48187314,
"energy_per_atom": -9.183556957941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -624.48187314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 171.8199721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.391000Z",
"spacegroup": 136
},
{
"id": "mp-1105527",
"created_at": "2022-09-04T14:43:16.510890Z",
"structure_string": "Zn2 Cu4 Ge2 S8\n1.0\n6.208843 0.000000 0.000000\n0.000000 6.538239 0.000000\n0.000000 0.000000 7.469871\nZn Cu Ge S\n2 4 2 8\ndirect\n0.998571 0.153102 0.500000 Zn\n0.498571 0.846898 0.000000 Zn\n0.507266 0.327528 0.747674 Cu\n0.507266 0.327528 0.252326 Cu\n0.007266 0.672472 0.752326 Cu\n0.007266 0.672472 0.247674 Cu\n0.499164 0.829412 0.500000 Ge\n0.999164 0.170588 0.000000 Ge\n0.864867 0.819632 0.500000 S\n0.364867 0.180368 0.000000 S\n0.378669 0.155447 0.500000 S\n0.878669 0.844553 0.000000 S\n0.876599 0.339591 0.754607 S\n0.876599 0.339591 0.245393 S\n0.376599 0.660409 0.745393 S\n0.376599 0.660409 0.254607 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-S-Zn",
"density": 4.308538527043799,
"density_atomic": 0.05276372045563164,
"volume": 303.23866213062445,
"volume_molar": 11.413411920154386,
"formula_full": "Zn2 Cu4 Ge2 S8",
"formula_reduced": "ZnCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -72.39314367,
"energy_per_atom": -4.524571479375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36914367,
"band_gap": 0.5077999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.443000Z",
"spacegroup": 31
},
{
"id": "mp-1193355",
"created_at": "2022-09-04T14:43:16.523941Z",
"structure_string": "Mg8 Sn4 S16\n1.0\n0.000000 0.000000 -6.267082\n0.000000 -7.627294 0.000000\n-13.107374 0.000000 0.000000\nMg Sn S\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.005298 0.750000 0.270283 Mg\n0.494702 0.750000 0.770283 Mg\n0.994702 0.250000 0.729717 Mg\n0.505298 0.250000 0.229717 Mg\n0.577593 0.750000 0.090720 Sn\n0.922407 0.750000 0.590720 Sn\n0.422407 0.250000 0.909280 Sn\n0.077593 0.250000 0.409280 Sn\n0.197271 0.750000 0.092421 S\n0.302729 0.750000 0.592421 S\n0.802729 0.250000 0.907579 S\n0.697271 0.250000 0.407579 S\n0.752590 0.750000 0.925272 S\n0.747410 0.750000 0.425272 S\n0.247410 0.250000 0.074728 S\n0.252590 0.250000 0.574728 S\n0.761336 0.994059 0.169614 S\n0.738664 0.505941 0.669614 S\n0.238664 0.494059 0.830386 S\n0.261336 0.005941 0.330386 S\n0.238664 0.005941 0.830386 S\n0.261336 0.494059 0.330386 S\n0.761336 0.505941 0.169614 S\n0.738664 0.994059 0.669614 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"S"
],
"chemical_system": "Mg-S-Sn",
"density": 3.1335207717818445,
"density_atomic": 0.04468960084580399,
"volume": 626.5439715295417,
"volume_molar": 13.475485674572617,
"formula_full": "Mg8 Sn4 S16",
"formula_reduced": "Mg2SnS4",
"formula_anonymous": "AB2C4",
"energy": -130.07375924,
"energy_per_atom": -4.645491401428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.02575924,
"band_gap": 2.1256000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.338000Z",
"spacegroup": 62
},
{
"id": "mp-705562",
"created_at": "2022-09-04T14:43:16.532186Z",
"structure_string": "Mo8 P10 O48\n1.0\n4.257407 8.600407 0.000000\n-4.257407 8.600407 0.000000\n0.000000 7.615109 13.441001\nMo P O\n8 10 48\ndirect\n0.520904 0.151564 0.817413 Mo\n0.901045 0.293691 0.018155 Mo\n0.473491 0.853959 0.181224 Mo\n0.151564 0.520904 0.317413 Mo\n0.101027 0.709607 0.978597 Mo\n0.853959 0.473491 0.681224 Mo\n0.293691 0.901045 0.518155 Mo\n0.709607 0.101027 0.478597 Mo\n0.181443 0.838590 0.102646 P\n0.263040 0.247735 0.539678 P\n0.750508 0.740805 0.959553 P\n0.740805 0.750508 0.459553 P\n0.247735 0.263040 0.039678 P\n0.162362 0.816052 0.396267 P\n0.402413 0.599626 0.749195 P\n0.816052 0.162362 0.896267 P\n0.838591 0.181443 0.602646 P\n0.599626 0.402413 0.249195 P\n0.250307 0.437059 0.011624 O\n0.152028 0.669584 0.390942 O\n0.857527 0.595746 0.733220 O\n0.304382 0.053266 0.576678 O\n0.713997 0.327437 0.158728 O\n0.327437 0.713997 0.658728 O\n0.437059 0.250307 0.511624 O\n0.742147 0.246475 0.519372 O\n0.283766 0.682009 0.839180 O\n0.894069 0.260575 0.791223 O\n0.706070 0.955837 0.593669 O\n0.409995 0.424973 0.274092 O\n0.013110 0.023347 0.084053 O\n0.343428 0.185375 0.946021 O\n0.424973 0.409995 0.774092 O\n0.980876 0.970420 0.918962 O\n0.703058 0.945479 0.425093 O\n0.955837 0.706070 0.093669 O\n0.574115 0.741542 0.483389 O\n0.845670 0.335766 0.601974 O\n0.970420 0.980876 0.418962 O\n0.741542 0.574115 0.983389 O\n0.335766 0.845670 0.101974 O\n0.053266 0.304382 0.076678 O\n0.023347 0.013110 0.584053 O\n0.292832 0.047091 0.402950 O\n0.649040 0.889041 0.876762 O\n0.818364 0.654596 0.553758 O\n0.118564 0.354803 0.620594 O\n0.117362 0.726795 0.204201 O\n0.262916 0.746381 0.474053 O\n0.569254 0.592391 0.230611 O\n0.246475 0.742147 0.019372 O\n0.595746 0.857527 0.233220 O\n0.669584 0.152028 0.890942 O\n0.592391 0.569254 0.730611 O\n0.354803 0.118564 0.120594 O\n0.185375 0.343428 0.446021 O\n0.399304 0.145369 0.767586 O\n0.047091 0.292832 0.902950 O\n0.945479 0.703058 0.925093 O\n0.145369 0.399304 0.267586 O\n0.889041 0.649040 0.376762 O\n0.682009 0.283766 0.339180 O\n0.746381 0.262916 0.974053 O\n0.726795 0.117362 0.704201 O\n0.260575 0.894069 0.291223 O\n0.654596 0.818364 0.053758 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.112960024022388,
"density_atomic": 0.06705299063083249,
"volume": 984.2961421865605,
"volume_molar": 8.981166542079457,
"formula_full": "Mo8 P10 O48",
"formula_reduced": "Mo4P5O24",
"formula_anonymous": "A4B5C24",
"energy": -531.2281001700001,
"energy_per_atom": -8.048910608636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.63610017,
"band_gap": 1.4836,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.539000Z",
"spacegroup": 9
},
{
"id": "mp-19893",
"created_at": "2022-09-04T14:43:16.533249Z",
"structure_string": "Pb4 C4 O12\n1.0\n5.226037 0.000000 0.000000\n0.000000 6.282825 0.000000\n0.000000 0.000000 8.618726\nPb C O\n4 4 12\ndirect\n0.250000 0.252202 0.417799 Pb\n0.750000 0.747798 0.582201 Pb\n0.250000 0.752202 0.082201 Pb\n0.750000 0.247798 0.917799 Pb\n0.250000 0.418482 0.756342 C\n0.750000 0.581518 0.243658 C\n0.250000 0.918482 0.743658 C\n0.750000 0.081518 0.256342 C\n0.034444 0.914755 0.819381 O\n0.534444 0.085245 0.180619 O\n0.465556 0.414755 0.680619 O\n0.965556 0.585245 0.319381 O\n0.750000 0.087443 0.407345 O\n0.250000 0.912557 0.592655 O\n0.750000 0.587443 0.092655 O\n0.250000 0.412557 0.907345 O\n0.965556 0.085245 0.180619 O\n0.465556 0.914755 0.819381 O\n0.534444 0.585245 0.319381 O\n0.034444 0.414755 0.680619 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pb",
"C",
"O"
],
"chemical_system": "C-O-Pb",
"density": 6.27176085976665,
"density_atomic": 0.07067396842624946,
"volume": 282.9896275156904,
"volume_molar": 8.521016852597283,
"formula_full": "Pb4 C4 O12",
"formula_reduced": "PbCO3",
"formula_anonymous": "ABC3",
"energy": -147.32530479,
"energy_per_atom": -7.3662652395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.08130479,
"band_gap": 3.3293,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.511000Z",
"spacegroup": 62
},
{
"id": "mp-6639",
"created_at": "2022-09-04T14:43:16.537119Z",
"structure_string": "Rb8 Ge8 Sb8 O40\n1.0\n6.813860 0.000000 0.000000\n0.000000 10.940355 0.000000\n0.000000 0.000000 13.618656\nRb Ge Sb O\n8 8 8 40\ndirect\n0.198595 0.567155 0.390014 Rb\n0.801405 0.067155 0.609986 Rb\n0.301405 0.567155 0.890014 Rb\n0.698595 0.067155 0.109986 Rb\n0.278224 0.822275 0.113789 Rb\n0.721776 0.322275 0.886211 Rb\n0.221776 0.822275 0.613789 Rb\n0.778224 0.322275 0.386211 Rb\n0.009160 0.998749 0.320199 Ge\n0.990840 0.498749 0.679801 Ge\n0.490840 0.998749 0.820199 Ge\n0.509160 0.498749 0.179801 Ge\n0.820331 0.748130 0.001091 Ge\n0.179669 0.248130 0.998909 Ge\n0.679669 0.748130 0.501091 Ge\n0.320331 0.248130 0.498909 Ge\n0.755827 0.746330 0.253817 Sb\n0.244173 0.246330 0.746183 Sb\n0.744173 0.746330 0.753817 Sb\n0.255827 0.246330 0.246183 Sb\n0.005768 0.499981 0.119489 Sb\n0.994232 0.999981 0.880511 Sb\n0.494232 0.499981 0.619489 Sb\n0.505768 0.999981 0.380511 Sb\n0.546098 0.872519 0.278106 O\n0.453902 0.372519 0.721894 O\n0.953902 0.872519 0.778106 O\n0.046098 0.372519 0.221894 O\n0.468103 0.125029 0.275912 O\n0.531897 0.625029 0.724088 O\n0.031897 0.125029 0.775912 O\n0.968103 0.625029 0.224088 O\n0.958660 0.876185 0.237974 O\n0.041340 0.376185 0.762026 O\n0.541340 0.876185 0.737974 O\n0.458660 0.376185 0.262026 O\n0.050970 0.117899 0.233066 O\n0.949030 0.617899 0.766934 O\n0.449030 0.117899 0.733066 O\n0.666062 0.727027 0.897720 O\n0.550970 0.617899 0.266934 O\n0.786969 0.466299 0.603445 O\n0.286969 0.966299 0.896555 O\n0.713031 0.466299 0.103445 O\n0.801034 0.038435 0.391295 O\n0.198966 0.538435 0.608705 O\n0.698966 0.038435 0.891295 O\n0.301034 0.538435 0.108705 O\n0.494140 0.129773 0.484925 O\n0.505860 0.629773 0.515075 O\n0.005860 0.129773 0.984925 O\n0.994140 0.629773 0.015075 O\n0.461343 0.384058 0.508031 O\n0.538657 0.884058 0.491969 O\n0.038657 0.384058 0.008031 O\n0.961343 0.884058 0.991969 O\n0.176914 0.265257 0.390950 O\n0.823086 0.765257 0.609050 O\n0.323086 0.265257 0.890950 O\n0.676914 0.765257 0.109050 O\n0.166062 0.227027 0.602280 O\n0.833938 0.727027 0.397720 O\n0.333938 0.227027 0.102280 O\n0.213031 0.966299 0.396555 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Rb-Sb",
"density": 4.708901242088689,
"density_atomic": 0.06304071109949452,
"volume": 1015.2169746148876,
"volume_molar": 9.552780504800314,
"formula_full": "Rb8 Ge8 Sb8 O40",
"formula_reduced": "RbGeSbO5",
"formula_anonymous": "ABCD5",
"energy": -409.2908432,
"energy_per_atom": -6.395169425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.8108432,
"band_gap": 2.1777,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.622000Z",
"spacegroup": 33
}
]
}