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=-chemical_system&page=11467",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=11465",
"results": [
{
"id": "mp-997589",
"created_at": "2022-09-04T14:42:28.720607Z",
"structure_string": "La8 Al7 In1 O24\n1.0\n7.720023 0.000000 0.000000\n0.000000 7.720023 0.000000\n0.000000 0.000000 7.720023\nLa Al In O\n8 7 1 24\ndirect\n0.253290 0.253290 0.253290 La\n0.253290 0.253290 0.746710 La\n0.253290 0.746710 0.253290 La\n0.253290 0.746710 0.746710 La\n0.746710 0.253290 0.253290 La\n0.746710 0.253290 0.746710 La\n0.746710 0.746710 0.253290 La\n0.746710 0.746710 0.746710 La\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 In\n0.000000 0.267074 0.000000 O\n0.000000 0.253142 0.500000 O\n0.000000 0.732926 0.000000 O\n0.000000 0.746858 0.500000 O\n0.500000 0.253142 0.000000 O\n0.500000 0.251808 0.500000 O\n0.500000 0.746858 0.000000 O\n0.500000 0.748192 0.500000 O\n0.000000 0.000000 0.267074 O\n0.000000 0.000000 0.732926 O\n0.000000 0.500000 0.253142 O\n0.000000 0.500000 0.746858 O\n0.500000 0.000000 0.253142 O\n0.500000 0.000000 0.746858 O\n0.500000 0.500000 0.251808 O\n0.500000 0.500000 0.748192 O\n0.267074 0.000000 0.000000 O\n0.253142 0.000000 0.500000 O\n0.253142 0.500000 0.000000 O\n0.251808 0.500000 0.500000 O\n0.732926 0.000000 0.000000 O\n0.746858 0.000000 0.500000 O\n0.746858 0.500000 0.000000 O\n0.748192 0.500000 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Al",
"In",
"O"
],
"chemical_system": "Al-In-La-O",
"density": 6.492391696282563,
"density_atomic": 0.08693691173868683,
"volume": 460.1037603018517,
"volume_molar": 6.927024021857627,
"formula_full": "La8 Al7 In1 O24",
"formula_reduced": "La8Al7InO24",
"formula_anonymous": "AB7C8D24",
"energy": -329.9146628,
"energy_per_atom": -8.24786657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.4266628,
"band_gap": 3.3008000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.255000Z",
"spacegroup": 221
},
{
"id": "mp-1096316",
"created_at": "2022-09-04T14:44:25.828628Z",
"structure_string": "La2 Al1 In1\n1.0\n5.892396 9.981003 0.000000\n-5.892396 9.981003 0.000000\n0.000000 6.775382 9.662764\nLa Al In\n2 1 1\ndirect\n0.755926 0.244074 0.000000 La\n0.244074 0.755926 0.000000 La\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Al",
"In"
],
"chemical_system": "Al-In-La",
"density": 0.6130528870419174,
"density_atomic": 0.0035193504153512765,
"volume": 1136.5733808580549,
"volume_molar": 171.1151220899074,
"formula_full": "La2 Al1 In1",
"formula_reduced": "La2AlIn",
"formula_anonymous": "ABC2",
"energy": -8.24269126,
"energy_per_atom": -2.060672815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.24269126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.156045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.035000Z",
"spacegroup": 12
},
{
"id": "mp-23655",
"created_at": "2022-09-04T14:47:58.892416Z",
"structure_string": "Na8 Al6 Si6 I2 O24\n1.0\n9.109223 0.000000 0.000000\n0.000000 9.109223 0.000000\n0.000000 0.000000 9.109223\nNa Al Si I O\n8 6 6 2 24\ndirect\n0.699491 0.300509 0.300509 Na\n0.300509 0.300509 0.699491 Na\n0.199491 0.800509 0.800509 Na\n0.800509 0.199491 0.800509 Na\n0.699491 0.699491 0.699491 Na\n0.300509 0.699491 0.300509 Na\n0.199491 0.199491 0.199491 Na\n0.800509 0.800509 0.199491 Na\n0.500000 0.000000 0.250000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.500000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.142266 0.549932 0.848021 O\n0.348021 0.049932 0.642266 O\n0.642266 0.651979 0.950068 O\n0.142266 0.450068 0.151979 O\n0.151979 0.857734 0.549932 O\n0.151979 0.142266 0.450068 O\n0.857734 0.450068 0.848021 O\n0.049932 0.642266 0.348021 O\n0.950068 0.357734 0.348021 O\n0.848021 0.857734 0.450068 O\n0.651979 0.049932 0.357734 O\n0.857734 0.549932 0.151979 O\n0.950068 0.642266 0.651979 O\n0.348021 0.950068 0.357734 O\n0.549932 0.151979 0.857734 O\n0.049932 0.357734 0.651979 O\n0.848021 0.142266 0.549932 O\n0.450068 0.151979 0.142266 O\n0.357734 0.651979 0.049932 O\n0.651979 0.950068 0.642266 O\n0.642266 0.348021 0.049932 O\n0.549932 0.848021 0.142266 O\n0.357734 0.348021 0.950068 O\n0.450068 0.848021 0.857734 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"I",
"O"
],
"chemical_system": "Al-I-Na-O-Si",
"density": 2.531051012978299,
"density_atomic": 0.06085746102041953,
"volume": 755.8645929143446,
"volume_molar": 9.89548472615279,
"formula_full": "Na8 Al6 Si6 I2 O24",
"formula_reduced": "Na4Al3Si3IO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -326.86100645,
"energy_per_atom": -7.105674053260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.61500645,
"band_gap": 4.2106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.354000Z",
"spacegroup": 218
},
{
"id": "mp-29395",
"created_at": "2022-09-04T14:40:26.466342Z",
"structure_string": "Na4 Al4 I16\n1.0\n8.395065 0.000000 0.000000\n0.000000 8.470689 0.000000\n0.000000 0.000000 15.169415\nNa Al I\n4 4 16\ndirect\n0.250000 0.445924 0.150489 Na\n0.750000 0.945924 0.349511 Na\n0.750000 0.554076 0.849511 Na\n0.250000 0.054076 0.650489 Na\n0.250000 0.303296 0.898225 Al\n0.750000 0.803296 0.601775 Al\n0.750000 0.696704 0.101775 Al\n0.250000 0.196704 0.398225 Al\n0.250000 0.127968 0.034825 I\n0.750000 0.627968 0.465175 I\n0.750000 0.872032 0.965175 I\n0.250000 0.372032 0.534825 I\n0.250000 0.907100 0.447775 I\n0.750000 0.407100 0.052225 I\n0.750000 0.092900 0.552225 I\n0.250000 0.592900 0.947775 I\n0.994264 0.755532 0.199866 I\n0.005736 0.255532 0.300134 I\n0.494264 0.244468 0.800134 I\n0.505736 0.744468 0.699866 I\n0.005736 0.244468 0.800134 I\n0.994264 0.744468 0.699866 I\n0.505736 0.755532 0.199866 I\n0.494264 0.255532 0.300134 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Al",
"I"
],
"chemical_system": "Al-I-Na",
"density": 3.433300365834953,
"density_atomic": 0.022248442255676296,
"volume": 1078.72720814316,
"volume_molar": 27.0676962044997,
"formula_full": "Na4 Al4 I16",
"formula_reduced": "NaAlI4",
"formula_anonymous": "ABC4",
"energy": -72.37319063000001,
"energy_per_atom": -3.0155496095833336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.30919063,
"band_gap": 3.5416,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2130266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.275000Z",
"spacegroup": 62
},
{
"id": "mp-1214899",
"created_at": "2022-09-04T14:47:58.411616Z",
"structure_string": "Al2 I6 N10\n1.0\n3.780585 4.376778 0.000000\n-3.780585 4.376778 0.000000\n0.000000 0.000000 7.989579\nAl I N\n2 6 10\ndirect\n0.230290 0.230290 0.250000 Al\n0.769710 0.769710 0.750000 Al\n0.783236 0.783236 0.250000 I\n0.216764 0.216764 0.750000 I\n0.270027 0.729973 0.000000 I\n0.729973 0.270027 0.000000 I\n0.729973 0.270027 0.500000 I\n0.270027 0.729973 0.500000 I\n0.565973 0.143656 0.250000 N\n0.434027 0.856344 0.750000 N\n0.143656 0.565973 0.250000 N\n0.856344 0.434027 0.750000 N\n0.012049 0.012049 0.250000 N\n0.987951 0.987951 0.750000 N\n0.212030 0.212030 0.006920 N\n0.787970 0.787970 0.993080 N\n0.787970 0.787970 0.506920 N\n0.212030 0.212030 0.493080 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 6.000573788827599,
"density_atomic": 0.06807773349886458,
"volume": 264.4036320671606,
"volume_molar": 8.845977165353839,
"formula_full": "Al2 I6 N10",
"formula_reduced": "AlI3N5",
"formula_anonymous": "AB3C5",
"energy": -78.09825654,
"energy_per_atom": -4.33879203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.21425654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.100000Z",
"spacegroup": 63
},
{
"id": "mp-1237219",
"created_at": "2022-09-04T14:44:18.802310Z",
"structure_string": "Al4 I12 N28\n1.0\n12.908260 0.000000 0.000000\n0.000000 5.620840 0.000000\n0.000000 0.000000 10.628616\nAl I N\n4 12 28\ndirect\n0.788125 0.250000 0.483947 Al\n0.288125 0.250000 0.016053 Al\n0.211875 0.750000 0.516053 Al\n0.711875 0.750000 0.983947 Al\n0.485765 0.250000 0.116740 I\n0.985765 0.250000 0.383260 I\n0.514235 0.750000 0.883260 I\n0.014235 0.750000 0.616740 I\n0.881666 0.250000 0.044825 I\n0.381666 0.250000 0.455175 I\n0.118334 0.750000 0.955175 I\n0.618334 0.750000 0.544825 I\n0.644521 0.250000 0.755354 I\n0.144521 0.250000 0.744646 I\n0.355479 0.750000 0.244646 I\n0.855479 0.750000 0.255354 I\n0.867854 0.250000 0.229971 N\n0.367854 0.250000 0.270029 N\n0.132146 0.750000 0.770029 N\n0.632146 0.750000 0.729971 N\n0.660849 0.250000 0.560931 N\n0.160849 0.250000 0.939069 N\n0.339151 0.750000 0.439069 N\n0.839151 0.750000 0.060931 N\n0.888468 0.461102 0.766658 N\n0.388468 0.038898 0.733342 N\n0.111532 0.961102 0.233342 N\n0.611532 0.538898 0.266658 N\n0.111532 0.538898 0.233342 N\n0.611532 0.961102 0.266658 N\n0.888468 0.038898 0.766658 N\n0.388468 0.461102 0.733342 N\n0.888045 0.011178 0.453584 N\n0.388045 0.488822 0.046416 N\n0.111955 0.511178 0.546416 N\n0.611955 0.988822 0.953584 N\n0.111955 0.988822 0.546416 N\n0.611955 0.511178 0.953584 N\n0.888045 0.488822 0.453584 N\n0.388045 0.011178 0.046416 N\n0.890619 0.250000 0.763527 N\n0.390619 0.250000 0.736473 N\n0.109381 0.750000 0.236473 N\n0.609381 0.750000 0.263527 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 4.3560447855704245,
"density_atomic": 0.05705675025900563,
"volume": 771.1620413056245,
"volume_molar": 10.554650821616828,
"formula_full": "Al4 I12 N28",
"formula_reduced": "AlI3N7",
"formula_anonymous": "AB3C7",
"energy": -231.17316069,
"energy_per_atom": -5.2539354702272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.51716069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6943897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.313000Z",
"spacegroup": 62
},
{
"id": "mp-1106104",
"created_at": "2022-09-04T14:40:59.588343Z",
"structure_string": "Al2 I6 N10\n1.0\n3.526021 -5.847615 0.000000\n3.526021 5.847615 0.000000\n0.000000 0.000000 8.447738\nAl I N\n2 6 10\ndirect\n0.191555 0.808445 0.250000 Al\n0.808445 0.191555 0.750000 Al\n0.756117 0.243883 0.250000 I\n0.243883 0.756117 0.750000 I\n0.770872 0.770872 0.000000 I\n0.770872 0.770872 0.500000 I\n0.229128 0.229128 0.000000 I\n0.229128 0.229128 0.500000 I\n0.355901 0.644099 0.250000 N\n0.644099 0.355901 0.750000 N\n0.099144 0.900856 0.434502 N\n0.900856 0.099144 0.565498 N\n0.099144 0.900856 0.065498 N\n0.900856 0.099144 0.934502 N\n0.437377 0.131858 0.250000 N\n0.131858 0.437377 0.750000 N\n0.562623 0.868142 0.750000 N\n0.868142 0.562623 0.250000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 4.554346818874827,
"density_atomic": 0.051669993555289666,
"volume": 348.3646650882399,
"volume_molar": 11.655005827620215,
"formula_full": "Al2 I6 N10",
"formula_reduced": "AlI3N5",
"formula_anonymous": "AB3C5",
"energy": -81.07061066999998,
"energy_per_atom": -4.503922814999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.18661067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3704781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.722000Z",
"spacegroup": 63
},
{
"id": "mp-1185683",
"created_at": "2022-09-04T14:47:12.278137Z",
"structure_string": "Mg16 Al12 I1\n1.0\n-5.317449 5.317449 5.317449\n5.317449 -5.317449 5.317449\n5.317449 5.317449 -5.317449\nMg Al I\n16 12 1\ndirect\n0.336795 0.336795 0.336795 Mg\n0.663205 0.000000 0.000000 Mg\n0.718464 0.312936 0.312936 Mg\n0.281536 0.594472 0.594472 Mg\n0.000000 0.687064 0.405528 Mg\n0.405528 0.000000 0.687064 Mg\n0.594472 0.594472 0.281536 Mg\n0.000000 0.000000 0.663205 Mg\n0.312936 0.718464 0.312936 Mg\n0.687064 0.405528 0.000000 Mg\n0.687064 0.000000 0.405528 Mg\n0.312936 0.312936 0.718464 Mg\n0.000000 0.663205 0.000000 Mg\n0.594472 0.281536 0.594472 Mg\n0.405528 0.687064 0.000000 Mg\n0.000000 0.405528 0.687064 Mg\n0.188542 0.811383 0.811383 Al\n0.811458 0.622841 0.622841 Al\n0.377159 0.188617 0.000000 Al\n0.622841 0.811458 0.622841 Al\n0.000000 0.377159 0.188617 Al\n0.188617 0.377159 0.000000 Al\n0.811383 0.188542 0.811383 Al\n0.188617 0.000000 0.377159 Al\n0.811383 0.811383 0.188542 Al\n0.000000 0.188617 0.377159 Al\n0.377159 0.000000 0.188617 Al\n0.622841 0.622841 0.811458 Al\n0.000000 0.000000 0.000000 I\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"I"
],
"chemical_system": "Al-I-Mg",
"density": 2.3181010440942424,
"density_atomic": 0.048220088911807575,
"volume": 601.4090943100442,
"volume_molar": 12.488862828548971,
"formula_full": "Mg16 Al12 I1",
"formula_reduced": "Mg16Al12I",
"formula_anonymous": "AB12C16",
"energy": -71.58204705,
"energy_per_atom": -2.46834645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.20304705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.156000Z",
"spacegroup": 217
},
{
"id": "mp-1185676",
"created_at": "2022-09-04T14:46:54.758716Z",
"structure_string": "Mg16 Al12 I1\n1.0\n9.018326 0.000000 0.000000\n-2.774542 8.646857 0.000000\n-2.789608 -3.948542 7.749479\nMg Al I\n16 12 1\ndirect\n0.324286 0.318791 0.323948 Mg\n0.001284 0.999505 0.001429 Mg\n0.001704 0.655942 0.001800 Mg\n0.312756 0.708082 0.312630 Mg\n0.671426 0.986441 0.386151 Mg\n0.598901 0.599344 0.293130 Mg\n0.007941 0.407381 0.691060 Mg\n0.006207 0.012432 0.652450 Mg\n0.719174 0.322983 0.320187 Mg\n0.404185 0.680663 0.997841 Mg\n0.997299 0.681361 0.404284 Mg\n0.320432 0.323292 0.718977 Mg\n0.653240 0.013272 0.006513 Mg\n0.691401 0.408370 0.008604 Mg\n0.293844 0.599133 0.598905 Mg\n0.385201 0.986202 0.670560 Mg\n0.842007 0.187470 0.842877 Al\n0.637117 0.841098 0.636745 Al\n0.346643 0.976903 0.158174 Al\n0.194557 0.370292 0.006840 Al\n0.833951 0.661141 0.642436 Al\n0.179881 0.812891 0.810219 Al\n0.376697 0.184104 0.997259 Al\n0.996121 0.183165 0.376603 Al\n0.810035 0.812027 0.179809 Al\n0.641739 0.659244 0.833251 Al\n0.006485 0.369049 0.193377 Al\n0.158705 0.977411 0.347869 Al\n0.586785 0.262016 0.586076 I\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"I"
],
"chemical_system": "Al-I-Mg",
"density": 2.306989621525555,
"density_atomic": 0.047988954127772265,
"volume": 604.3057309143785,
"volume_molar": 12.54901439186576,
"formula_full": "Mg16 Al12 I1",
"formula_reduced": "Mg16Al12I",
"formula_anonymous": "AB12C16",
"energy": -71.98316829000001,
"energy_per_atom": -2.482178216896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.60416829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.070000Z",
"spacegroup": 1
},
{
"id": "mp-658046",
"created_at": "2022-09-04T14:47:05.542747Z",
"structure_string": "La24 Al12 I21\n1.0\n2.169411 17.948057 0.000000\n-2.169411 17.948057 0.000000\n0.000000 12.702996 24.874753\nLa Al I\n24 12 21\ndirect\n0.608319 0.608319 0.525239 La\n0.391681 0.391681 0.474761 La\n0.997632 0.997632 0.576632 La\n0.002368 0.002368 0.423368 La\n0.023222 0.023222 0.081120 La\n0.976778 0.976778 0.918880 La\n0.614870 0.614870 0.358630 La\n0.385130 0.385130 0.641370 La\n0.192569 0.192569 0.397204 La\n0.807431 0.807431 0.602796 La\n0.828258 0.828258 0.247056 La\n0.171742 0.171742 0.752944 La\n0.209554 0.209554 0.065819 La\n0.790446 0.790446 0.934181 La\n0.416303 0.416303 0.122512 La\n0.583697 0.583697 0.877488 La\n0.402243 0.402243 0.297707 La\n0.597757 0.597757 0.702293 La\n0.988037 0.988037 0.763073 La\n0.011963 0.011963 0.236927 La\n0.625281 0.625281 0.187229 La\n0.374719 0.374719 0.812771 La\n0.640643 0.640643 0.021035 La\n0.359357 0.359357 0.978965 La\n0.088456 0.088456 0.454005 Al\n0.911544 0.911544 0.545995 Al\n0.930168 0.930168 0.199868 Al\n0.069832 0.069832 0.800132 Al\n0.540367 0.540367 0.476709 Al\n0.459633 0.459633 0.523291 Al\n0.104121 0.104121 0.118194 Al\n0.895879 0.895879 0.881806 Al\n0.559024 0.559024 0.138703 Al\n0.440976 0.440976 0.861297 Al\n0.477944 0.477944 0.177349 Al\n0.522056 0.522056 0.822651 Al\n0.300825 0.300825 0.343431 I\n0.699175 0.699175 0.656569 I\n0.315105 0.315105 0.171612 I\n0.684895 0.684895 0.828388 I\n0.717451 0.717451 0.299695 I\n0.282549 0.282549 0.700305 I\n0.134532 0.134532 0.598323 I\n0.865468 0.865468 0.401677 I\n0.526851 0.526851 0.652205 I\n0.473149 0.473149 0.347795 I\n0.920966 0.920966 0.706401 I\n0.079034 0.079034 0.293599 I\n0.195004 0.195004 0.188565 I\n0.804996 0.804996 0.811435 I\n0.783162 0.783162 0.056294 I\n0.216838 0.216838 0.943706 I\n0.104488 0.104488 0.959772 I\n0.895512 0.895512 0.040228 I\n0.500000 0.500000 0.000000 I\n0.709943 0.709943 0.469657 I\n0.290057 0.290057 0.530343 I\n",
"nsites": 57,
"nelements": 3,
"elements": [
"La",
"Al",
"I"
],
"chemical_system": "Al-I-La",
"density": 5.419885764668378,
"density_atomic": 0.029425700137237866,
"volume": 1937.0822014143748,
"volume_molar": 20.465581895803574,
"formula_full": "La24 Al12 I21",
"formula_reduced": "La8Al4I7",
"formula_anonymous": "A4B7C8",
"energy": -259.58780355,
"energy_per_atom": -4.554171992105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.62880355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8984083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.447000Z",
"spacegroup": 12
},
{
"id": "mp-29986",
"created_at": "2022-09-04T14:48:03.223279Z",
"structure_string": "La4 Al4 I2\n1.0\n2.200013 -3.810535 0.000000\n2.200013 3.810535 0.000000\n0.000000 0.000000 17.700043\nLa Al I\n4 4 2\ndirect\n0.000000 0.000000 0.380810 La\n0.000000 0.000000 0.880810 La\n0.000000 0.000000 0.619190 La\n0.000000 0.000000 0.119190 La\n0.666667 0.333333 0.493839 Al\n0.333333 0.666667 0.993839 Al\n0.333333 0.666667 0.506161 Al\n0.666667 0.333333 0.006161 Al\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Al",
"I"
],
"chemical_system": "Al-I-La",
"density": 5.133008050465763,
"density_atomic": 0.033696475718210266,
"volume": 296.7669403656892,
"volume_molar": 17.871722877967063,
"formula_full": "La4 Al4 I2",
"formula_reduced": "La2Al2I",
"formula_anonymous": "AB2C2",
"energy": -46.54487597,
"energy_per_atom": -4.654487597,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.78687597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.044086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.702000Z",
"spacegroup": 194
},
{
"id": "mp-1211500",
"created_at": "2022-09-04T14:44:09.261064Z",
"structure_string": "La10 Al5 I8\n1.0\n2.202328 9.994497 0.000000\n-2.202328 9.994497 0.000000\n0.000000 1.925565 18.110347\nLa Al I\n10 5 8\ndirect\n0.871525 0.871525 0.324523 La\n0.128475 0.128475 0.675477 La\n0.537203 0.537203 0.389564 La\n0.462797 0.462797 0.610436 La\n0.515556 0.515556 0.111505 La\n0.484444 0.484444 0.888495 La\n0.789187 0.789187 0.566905 La\n0.210813 0.210813 0.433095 La\n0.852576 0.852576 0.044324 La\n0.147424 0.147424 0.955676 La\n0.939022 0.939022 0.481180 Al\n0.060978 0.060978 0.518820 Al\n0.627918 0.627918 0.546616 Al\n0.372082 0.372082 0.453384 Al\n0.000000 0.000000 0.000000 Al\n0.353984 0.353984 0.180005 I\n0.646016 0.646016 0.819995 I\n0.969603 0.969603 0.749642 I\n0.030397 0.030397 0.250358 I\n0.703720 0.703720 0.301074 I\n0.296280 0.296280 0.698926 I\n0.682189 0.682189 0.080797 I\n0.317811 0.317811 0.919203 I\n",
"nsites": 23,
"nelements": 3,
"elements": [
"La",
"Al",
"I"
],
"chemical_system": "Al-I-La",
"density": 5.288664062268734,
"density_atomic": 0.028848824812683603,
"volume": 797.2595122796085,
"volume_molar": 20.87482176172501,
"formula_full": "La10 Al5 I8",
"formula_reduced": "La10Al5I8",
"formula_anonymous": "A5B8C10",
"energy": -105.00197328,
"energy_per_atom": -4.565303186086957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.96997328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3036292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.189000Z",
"spacegroup": 12
}
]
}