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=-formula_reduced&page=1753",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=1751",
"results": [
{
"id": "mp-1217692",
"created_at": "2022-09-04T14:41:28.666393Z",
"structure_string": "Tb2 Mn3 Al1\n1.0\n4.588137 -2.724135 0.000000\n4.588137 2.724135 0.000000\n2.970724 0.000000 4.432461\nTb Mn Al\n2 3 1\ndirect\n0.376183 0.376183 0.376183 Tb\n0.623817 0.623817 0.623817 Tb\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-Tb",
"density": 7.637972909463984,
"density_atomic": 0.05415160438346076,
"volume": 110.80004126032041,
"volume_molar": 11.12089074472429,
"formula_full": "Tb2 Mn3 Al1",
"formula_reduced": "Tb2Mn3Al",
"formula_anonymous": "AB2C3",
"energy": -39.90678674,
"energy_per_atom": -6.651131123333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.90678674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5027083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.863000Z",
"spacegroup": 166
},
{
"id": "mp-754207",
"created_at": "2022-09-04T14:39:38.619903Z",
"structure_string": "Tb4 Mn4 O14\n1.0\n0.000000 5.034356 5.034356\n5.034356 0.000000 5.034356\n5.034356 5.034356 0.000000\nTb Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.295673 0.704327 0.704327 O\n0.545673 0.954327 0.954327 O\n0.704327 0.704327 0.295673 O\n0.295673 0.295673 0.704327 O\n0.000000 0.000000 0.000000 O\n0.295673 0.704327 0.295673 O\n0.704327 0.295673 0.704327 O\n0.954327 0.545673 0.954327 O\n0.545673 0.545673 0.954327 O\n0.954327 0.954327 0.545673 O\n0.250000 0.250000 0.250000 O\n0.545673 0.954327 0.545673 O\n0.704327 0.295673 0.295673 O\n0.954327 0.545673 0.545673 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Tb",
"density": 7.024055332498359,
"density_atomic": 0.08621064930086919,
"volume": 255.18889114524035,
"volume_molar": 6.9853791948407045,
"formula_full": "Tb4 Mn4 O14",
"formula_reduced": "Tb2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -187.8902116,
"energy_per_atom": -8.540464163636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.6002116,
"band_gap": 0.8691,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.247000Z",
"spacegroup": 227
},
{
"id": "mp-1191573",
"created_at": "2022-09-04T14:44:58.723182Z",
"structure_string": "Tb2 Mn12 P7\n1.0\n4.657344 -8.066756 0.000000\n4.657344 8.066756 0.000000\n0.000000 0.000000 3.604837\nTb Mn P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.048882 0.623055 0.000000 Mn\n0.574173 0.951118 0.000000 Mn\n0.376945 0.425827 0.000000 Mn\n0.276079 0.121091 0.000000 Mn\n0.845012 0.723921 0.000000 Mn\n0.878909 0.154988 0.000000 Mn\n0.435212 0.045782 0.500000 Mn\n0.610570 0.564788 0.500000 Mn\n0.954218 0.389430 0.500000 Mn\n0.103455 0.876049 0.500000 Mn\n0.772593 0.896545 0.500000 Mn\n0.123951 0.227407 0.500000 Mn\n0.290306 0.881203 0.000000 P\n0.590897 0.709694 0.000000 P\n0.118797 0.409103 0.000000 P\n0.407917 0.283115 0.500000 P\n0.875198 0.592083 0.500000 P\n0.716885 0.124802 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Tb",
"Mn",
"P"
],
"chemical_system": "Mn-P-Tb",
"density": 7.319354122279341,
"density_atomic": 0.07752940114486617,
"volume": 270.86498399182557,
"volume_molar": 7.767557431209144,
"formula_full": "Tb2 Mn12 P7",
"formula_reduced": "Tb2Mn12P7",
"formula_anonymous": "A2B7C12",
"energy": -171.92918698,
"energy_per_atom": -8.187104141904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.92918698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0612284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.148000Z",
"spacegroup": 174
},
{
"id": "mp-1208534",
"created_at": "2022-09-04T14:45:12.929233Z",
"structure_string": "Tb4 Mg2 Ti2 O12\n1.0\n5.651248 0.000000 0.000000\n0.000000 5.356257 0.000000\n0.000000 5.298543 7.735501\nTb Mg Ti O\n4 2 2 12\ndirect\n0.064876 0.728506 0.753119 Tb\n0.935124 0.271494 0.246881 Tb\n0.564876 0.271494 0.746881 Tb\n0.435124 0.728506 0.253119 Tb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.457694 0.869477 0.742802 O\n0.542306 0.130523 0.257198 O\n0.957694 0.130523 0.757198 O\n0.042306 0.869477 0.242802 O\n0.793346 0.749144 0.562718 O\n0.206654 0.250856 0.437282 O\n0.293346 0.250856 0.937282 O\n0.706654 0.749144 0.062718 O\n0.310112 0.648679 0.553481 O\n0.689888 0.351321 0.446519 O\n0.810112 0.351321 0.946519 O\n0.189888 0.648679 0.053481 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tb",
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Tb-Ti",
"density": 6.893475084293916,
"density_atomic": 0.08541532070965317,
"volume": 234.150031093189,
"volume_molar": 7.050422231007804,
"formula_full": "Tb4 Mg2 Ti2 O12",
"formula_reduced": "Tb2MgTiO6",
"formula_anonymous": "ABC2D6",
"energy": -170.86944179,
"energy_per_atom": -8.5434720895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.62544179,
"band_gap": 3.2311,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.686000Z",
"spacegroup": 14
},
{
"id": "mp-1205816",
"created_at": "2022-09-04T14:42:48.300088Z",
"structure_string": "Tb4 Mg2 Si4\n1.0\n7.205609 0.000000 0.000000\n0.000000 7.205609 0.000000\n0.000000 0.000000 4.233859\nTb Mg Si\n4 2 4\ndirect\n0.679294 0.179294 0.500000 Tb\n0.320706 0.820706 0.500000 Tb\n0.179294 0.320706 0.500000 Tb\n0.820706 0.679294 0.500000 Tb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.117098 0.617098 0.000000 Si\n0.882902 0.382902 0.000000 Si\n0.617098 0.882902 0.000000 Si\n0.382902 0.117098 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Tb",
"density": 6.017841382131181,
"density_atomic": 0.045490658656663976,
"volume": 219.82535085882054,
"volume_molar": 13.238192054882044,
"formula_full": "Tb4 Mg2 Si4",
"formula_reduced": "Tb2MgSi2",
"formula_anonymous": "AB2C2",
"energy": -50.31751835,
"energy_per_atom": -5.031751835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.60151835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.074000Z",
"spacegroup": 127
},
{
"id": "mp-1232284",
"created_at": "2022-09-04T14:39:14.370636Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n14.238207 0.000000 0.000000\n0.000000 8.302590 0.000000\n0.000000 0.000000 6.862538\nTb Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.234366 0.750000 0.003048 Tb\n0.765634 0.250000 0.996952 Tb\n0.265634 0.250000 0.503048 Tb\n0.734366 0.750000 0.496952 Tb\n0.092402 0.250000 0.918639 Mg\n0.907598 0.750000 0.081361 Mg\n0.407598 0.750000 0.418639 Mg\n0.592402 0.250000 0.581361 Mg\n0.169209 0.006755 0.741356 Se\n0.830791 0.993245 0.258644 Se\n0.330791 0.993245 0.241357 Se\n0.669209 0.006755 0.758644 Se\n0.669209 0.493245 0.758644 Se\n0.330791 0.506755 0.241357 Se\n0.830791 0.506755 0.258644 Se\n0.169209 0.493245 0.741356 Se\n0.072429 0.750000 0.249694 Se\n0.927571 0.250000 0.750306 Se\n0.427571 0.250000 0.749694 Se\n0.572429 0.750000 0.250306 Se\n0.091912 0.250000 0.288146 Se\n0.908088 0.750000 0.711854 Se\n0.408088 0.750000 0.788146 Se\n0.591912 0.250000 0.211854 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.387390888031293,
"density_atomic": 0.03451472158200178,
"volume": 811.2480332045043,
"volume_molar": 17.448035168680995,
"formula_full": "Tb8 Mg4 Se16",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -153.86786264,
"energy_per_atom": -5.495280808571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.31586264,
"band_gap": 2.0509000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.909000Z",
"spacegroup": 62
},
{
"id": "mp-1232286",
"created_at": "2022-09-04T14:46:15.215359Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n4.033993 0.000000 0.000000\n0.000000 13.197143 0.000000\n0.000000 0.000000 14.252889\nTb Mg Se\n8 4 16\ndirect\n0.250000 0.116811 0.072612 Tb\n0.750000 0.883189 0.927388 Tb\n0.750000 0.383189 0.572612 Tb\n0.250000 0.616811 0.427388 Tb\n0.250000 0.140383 0.702679 Tb\n0.750000 0.859617 0.297321 Tb\n0.750000 0.359617 0.202679 Tb\n0.250000 0.640383 0.797321 Tb\n0.750000 0.109376 0.456298 Mg\n0.250000 0.890624 0.543702 Mg\n0.250000 0.390624 0.956298 Mg\n0.750000 0.609376 0.043702 Mg\n0.750000 0.006365 0.616898 Se\n0.250000 0.993635 0.383102 Se\n0.250000 0.493635 0.116898 Se\n0.750000 0.506365 0.883102 Se\n0.250000 0.028462 0.881792 Se\n0.750000 0.971538 0.118208 Se\n0.750000 0.471538 0.381792 Se\n0.250000 0.528462 0.618208 Se\n0.250000 0.222872 0.246064 Se\n0.750000 0.777128 0.753936 Se\n0.750000 0.277128 0.746064 Se\n0.250000 0.722872 0.253936 Se\n0.750000 0.262520 0.013833 Se\n0.250000 0.737480 0.986167 Se\n0.250000 0.237480 0.513833 Se\n0.750000 0.762520 0.486167 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.759889854122139,
"density_atomic": 0.036901163993814094,
"volume": 758.7836525886762,
"volume_molar": 16.319649865271238,
"formula_full": "Tb8 Mg4 Se16",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -152.75902336,
"energy_per_atom": -5.455679405714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.20702336,
"band_gap": 1.5753000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.134000Z",
"spacegroup": 62
},
{
"id": "mp-1232301",
"created_at": "2022-09-04T14:44:30.655506Z",
"structure_string": "Tb4 Mg2 Se8\n1.0\n0.000000 5.870814 5.870814\n5.870814 0.000000 5.870814\n5.870814 5.870814 0.000000\nTb Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Tb\n0.625000 0.625000 0.125000 Tb\n0.125000 0.625000 0.625000 Tb\n0.625000 0.625000 0.625000 Tb\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379184 0.379184 0.379184 Se\n0.862449 0.379184 0.379184 Se\n0.379184 0.862449 0.379184 Se\n0.379184 0.379184 0.862449 Se\n0.870816 0.870816 0.387551 Se\n0.870816 0.387551 0.870816 Se\n0.387551 0.870816 0.870816 Se\n0.870816 0.870816 0.870816 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.399793967148924,
"density_atomic": 0.03459418283354297,
"volume": 404.6923168373099,
"volume_molar": 17.407957832034274,
"formula_full": "Tb4 Mg2 Se8",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.1389714,
"energy_per_atom": -5.5099265285714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.3629714,
"band_gap": 1.2477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.048000Z",
"spacegroup": 227
},
{
"id": "mp-1232345",
"created_at": "2022-09-04T14:47:46.974167Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n8.173142 0.000000 0.000000\n0.000000 7.760796 0.000000\n0.000000 0.000000 12.130494\nTb Mg Se\n8 4 16\ndirect\n0.058396 0.750000 0.312036 Tb\n0.941604 0.250000 0.687964 Tb\n0.441604 0.250000 0.812036 Tb\n0.558396 0.750000 0.187964 Tb\n0.055746 0.250000 0.022200 Tb\n0.944254 0.750000 0.977800 Tb\n0.444254 0.750000 0.522200 Tb\n0.555746 0.250000 0.477800 Tb\n0.176353 0.250000 0.404503 Mg\n0.823647 0.750000 0.595497 Mg\n0.323647 0.750000 0.904503 Mg\n0.676353 0.250000 0.095497 Mg\n0.128337 0.502195 0.842065 Se\n0.871663 0.497805 0.157935 Se\n0.371663 0.497805 0.342065 Se\n0.628337 0.502195 0.657935 Se\n0.628337 0.997805 0.657935 Se\n0.371663 0.002195 0.342065 Se\n0.871663 0.002195 0.157935 Se\n0.128337 0.997805 0.842065 Se\n0.885229 0.250000 0.456399 Se\n0.114771 0.750000 0.543601 Se\n0.614771 0.750000 0.956399 Se\n0.385229 0.250000 0.043601 Se\n0.231623 0.750000 0.112417 Se\n0.768377 0.250000 0.887583 Se\n0.268377 0.250000 0.612417 Se\n0.731623 0.750000 0.387583 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.680130907248706,
"density_atomic": 0.03639018235126686,
"volume": 769.4382987620623,
"volume_molar": 16.548806218857404,
"formula_full": "Tb8 Mg4 Se16",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -148.22044327,
"energy_per_atom": -5.293587259642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.66844327,
"band_gap": 1.1144000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.436000Z",
"spacegroup": 62
},
{
"id": "mp-1232278",
"created_at": "2022-09-04T14:45:05.114456Z",
"structure_string": "Tb4 Mg2 Se8\n1.0\n-4.301237 4.301237 4.478763\n4.301237 -4.301237 4.478763\n4.301237 4.301237 -4.478763\nTb Mg Se\n4 2 8\ndirect\n0.875000 0.756783 0.381783 Tb\n0.506783 0.125000 0.881783 Tb\n0.375000 0.493217 0.618217 Tb\n0.243217 0.625000 0.118217 Tb\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506738 0.378063 0.262882 Se\n0.756144 0.493262 0.871325 Se\n0.115181 0.243856 0.737118 Se\n0.621937 0.884819 0.128675 Se\n0.243262 0.006144 0.371325 Se\n0.993856 0.365181 0.237118 Se\n0.634819 0.871937 0.628675 Se\n0.128063 0.756738 0.762882 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 6.5932163891229765,
"density_atomic": 0.04223993260003242,
"volume": 331.4399227992436,
"volume_molar": 14.256984775575559,
"formula_full": "Tb4 Mg2 Se8",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.12666121,
"energy_per_atom": -5.437618657857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.35066121,
"band_gap": 1.8789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.023000Z",
"spacegroup": 122
},
{
"id": "mp-1232285",
"created_at": "2022-09-04T14:43:52.801137Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n-7.504223 0.000000 0.000000\n-0.003683 -8.699803 0.000000\n1.318308 2.217526 13.618372\nTb Mg Se\n8 4 16\ndirect\n0.864274 0.300339 0.698840 Tb\n0.135726 0.699661 0.301160 Tb\n0.758775 0.126605 0.000660 Tb\n0.241225 0.873395 0.999340 Tb\n0.631547 0.444172 0.299710 Tb\n0.368453 0.555828 0.700290 Tb\n0.632475 0.955984 0.303068 Tb\n0.367525 0.044016 0.696932 Tb\n0.867148 0.800528 0.702630 Mg\n0.132852 0.199472 0.297370 Mg\n0.751052 0.623022 0.996656 Mg\n0.248948 0.376978 0.003344 Mg\n0.906345 0.355671 0.897722 Se\n0.093655 0.644329 0.102278 Se\n0.892019 0.843364 0.891167 Se\n0.107981 0.156636 0.108833 Se\n0.829764 0.219370 0.374551 Se\n0.170236 0.780630 0.625449 Se\n0.810181 0.718884 0.377730 Se\n0.189819 0.281116 0.622270 Se\n0.695817 0.020137 0.626267 Se\n0.304183 0.979863 0.373733 Se\n0.694380 0.542911 0.626826 Se\n0.305620 0.457089 0.373174 Se\n0.605742 0.895370 0.103644 Se\n0.394258 0.104630 0.896356 Se\n0.595385 0.407345 0.101092 Se\n0.404615 0.592655 0.898908 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 4.915772789632526,
"density_atomic": 0.03149326505553561,
"volume": 889.0789808749413,
"volume_molar": 19.12199560566516,
"formula_full": "Tb8 Mg4 Se16",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -149.07853633,
"energy_per_atom": -5.324233440357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.52653633,
"band_gap": 2.2113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.090000Z",
"spacegroup": 2
},
{
"id": "mp-1232289",
"created_at": "2022-09-04T14:42:45.806552Z",
"structure_string": "Tb16 Mg8 Se32\n1.0\n7.937597 0.000000 0.000000\n0.000000 13.286635 0.000000\n0.000000 0.000000 13.487620\nTb Mg Se\n16 8 32\ndirect\n0.882403 0.107763 0.685877 Tb\n0.117597 0.892237 0.185877 Tb\n0.882403 0.392237 0.185877 Tb\n0.117597 0.607763 0.685877 Tb\n0.380956 0.127718 0.326347 Tb\n0.619044 0.872282 0.826347 Tb\n0.380956 0.372282 0.826347 Tb\n0.619044 0.627718 0.326347 Tb\n0.628367 0.133213 0.990792 Tb\n0.371633 0.866787 0.490792 Tb\n0.628367 0.366787 0.490792 Tb\n0.371633 0.633213 0.990792 Tb\n0.128739 0.133343 0.991457 Tb\n0.871261 0.866657 0.491457 Tb\n0.128739 0.366657 0.491457 Tb\n0.871261 0.633343 0.991457 Tb\n0.381656 0.110831 0.690766 Mg\n0.618344 0.889169 0.190766 Mg\n0.381656 0.389169 0.190766 Mg\n0.618344 0.610831 0.690766 Mg\n0.878112 0.126464 0.320799 Mg\n0.121888 0.873536 0.820799 Mg\n0.878112 0.373536 0.820799 Mg\n0.121888 0.626464 0.320799 Mg\n0.877697 0.012627 0.878170 Se\n0.122303 0.987373 0.378170 Se\n0.877697 0.487373 0.378170 Se\n0.122303 0.512627 0.878170 Se\n0.377476 0.033909 0.129773 Se\n0.622524 0.966091 0.629773 Se\n0.377476 0.466091 0.629773 Se\n0.622524 0.533909 0.129773 Se\n0.372519 0.021578 0.868525 Se\n0.627481 0.978422 0.368525 Se\n0.372519 0.478422 0.368525 Se\n0.627481 0.521578 0.868525 Se\n0.872188 0.042641 0.136677 Se\n0.127812 0.957359 0.636677 Se\n0.872188 0.457359 0.636677 Se\n0.127812 0.542641 0.136677 Se\n0.879293 0.211278 0.502352 Se\n0.120707 0.788722 0.002352 Se\n0.879293 0.288722 0.002352 Se\n0.120707 0.711278 0.502352 Se\n0.379588 0.211960 0.519511 Se\n0.620412 0.788040 0.019511 Se\n0.379588 0.288040 0.019511 Se\n0.620412 0.711960 0.519511 Se\n0.127612 0.231666 0.777511 Se\n0.872388 0.768334 0.277511 Se\n0.127612 0.268334 0.277511 Se\n0.872388 0.731666 0.777511 Se\n0.631583 0.230351 0.778444 Se\n0.368417 0.769649 0.278444 Se\n0.631583 0.269649 0.278444 Se\n0.368417 0.730351 0.778444 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 6.1450124652619715,
"density_atomic": 0.039368480729259345,
"volume": 1422.4577368153255,
"volume_molar": 15.29685842188022,
"formula_full": "Tb16 Mg8 Se32",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -307.05517419,
"energy_per_atom": -5.483128110535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.95117419,
"band_gap": 1.1001000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.899000Z",
"spacegroup": 29
}
]
}