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=-spacegroup&page=129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=127",
"results": [
{
"id": "mp-1202337",
"created_at": "2022-09-04T14:42:08.785551Z",
"structure_string": "U2 Zn40 Co4\n1.0\n0.000000 7.029134 7.029134\n7.029134 0.000000 7.029134\n7.029134 7.029134 0.000000\nU Zn Co\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.863740 0.863740 0.136260 Zn\n0.136260 0.136260 0.863740 Zn\n0.863740 0.136260 0.863740 Zn\n0.136260 0.863740 0.136260 Zn\n0.136260 0.863740 0.863740 Zn\n0.863740 0.136260 0.136260 Zn\n0.386260 0.386260 0.113740 Zn\n0.113740 0.113740 0.386260 Zn\n0.386260 0.113740 0.386260 Zn\n0.113740 0.386260 0.113740 Zn\n0.113740 0.386260 0.386260 Zn\n0.386260 0.113740 0.113740 Zn\n0.568888 0.299850 0.299850 Zn\n0.299850 0.568888 0.831413 Zn\n0.299850 0.831413 0.568888 Zn\n0.831413 0.299850 0.299850 Zn\n0.299850 0.299850 0.568888 Zn\n0.568888 0.831413 0.299850 Zn\n0.831413 0.568888 0.299850 Zn\n0.299850 0.299850 0.831413 Zn\n0.299850 0.568888 0.299850 Zn\n0.831413 0.299850 0.568888 Zn\n0.568888 0.299850 0.831413 Zn\n0.299850 0.831413 0.299850 Zn\n0.681112 0.950150 0.950150 Zn\n0.950150 0.681112 0.418587 Zn\n0.950150 0.418587 0.681112 Zn\n0.418587 0.950150 0.950150 Zn\n0.950150 0.950150 0.681112 Zn\n0.681112 0.418587 0.950150 Zn\n0.418587 0.681112 0.950150 Zn\n0.950150 0.950150 0.418587 Zn\n0.950150 0.681112 0.950150 Zn\n0.418587 0.950150 0.681112 Zn\n0.681112 0.950150 0.418587 Zn\n0.950150 0.418587 0.950150 Zn\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Zn",
"Co"
],
"chemical_system": "Co-U-Zn",
"density": 7.956399915736923,
"density_atomic": 0.06622506119738074,
"volume": 694.6010946354451,
"volume_molar": 9.09344687814072,
"formula_full": "U2 Zn40 Co4",
"formula_reduced": "U(Zn10Co)2",
"formula_anonymous": "AB2C20",
"energy": -105.86802045,
"energy_per_atom": -2.3014787054347825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.86802045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5978569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.859000Z",
"spacegroup": 227
},
{
"id": "mp-1207734",
"created_at": "2022-09-04T14:42:08.802006Z",
"structure_string": "Y2 Bi2 O24\n1.0\n0.000000 5.485042 5.485042\n5.485042 0.000000 5.485042\n5.485042 5.485042 0.000000\nY Bi O\n2 2 24\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Bi\n0.913609 0.258242 0.258242 O\n0.258242 0.913609 0.569907 O\n0.258242 0.569907 0.913609 O\n0.258242 0.913609 0.258242 O\n0.336391 0.991758 0.680093 O\n0.336391 0.991758 0.991758 O\n0.569907 0.258242 0.258242 O\n0.569907 0.258242 0.913609 O\n0.991758 0.336391 0.991758 O\n0.991758 0.336391 0.680093 O\n0.913609 0.258242 0.569907 O\n0.991758 0.680093 0.991758 O\n0.991758 0.680093 0.336391 O\n0.258242 0.569907 0.258242 O\n0.680093 0.991758 0.336391 O\n0.680093 0.991758 0.991758 O\n0.258242 0.258242 0.913609 O\n0.569907 0.913609 0.258242 O\n0.258242 0.258242 0.569907 O\n0.913609 0.569907 0.258242 O\n0.680093 0.336391 0.991758 O\n0.991758 0.991758 0.336391 O\n0.336391 0.680093 0.991758 O\n0.991758 0.991758 0.680093 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-O-Y",
"density": 4.929445759042656,
"density_atomic": 0.08483755885457478,
"volume": 330.0424997847534,
"volume_molar": 7.098437108878766,
"formula_full": "Y2 Bi2 O24",
"formula_reduced": "YBiO12",
"formula_anonymous": "ABC12",
"energy": -148.83443338,
"energy_per_atom": -5.315515477857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.34643338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.216000Z",
"spacegroup": 227
},
{
"id": "mp-1207616",
"created_at": "2022-09-04T14:42:08.838392Z",
"structure_string": "Yb8 Rh2\n1.0\n-5.656082 -5.656082 0.000000\n-5.656082 0.000000 -5.656082\n0.000000 -5.656082 -5.656082\nYb Rh\n8 2\ndirect\n0.621627 0.621627 0.621627 Yb\n0.135118 0.621627 0.621627 Yb\n0.621627 0.135118 0.621627 Yb\n0.614882 0.128373 0.128373 Yb\n0.128373 0.128373 0.128373 Yb\n0.621627 0.621627 0.135118 Yb\n0.128373 0.614882 0.128373 Yb\n0.128373 0.128373 0.614882 Yb\n0.000000 0.000000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"Rh"
],
"chemical_system": "Rh-Yb",
"density": 7.296337505377187,
"density_atomic": 0.027632673977825258,
"volume": 361.8904203054987,
"volume_molar": 21.793550507752755,
"formula_full": "Yb8 Rh2",
"formula_reduced": "Yb4Rh",
"formula_anonymous": "AB4",
"energy": -27.88283563,
"energy_per_atom": -2.788283563,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.88283563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.345000Z",
"spacegroup": 227
},
{
"id": "mp-759448",
"created_at": "2022-09-04T14:42:08.877445Z",
"structure_string": "Na2 Fe4 O8\n1.0\n0.000000 4.204375 4.204375\n4.204375 0.000000 4.204375\n4.204375 4.204375 0.000000\nNa Fe O\n2 4 8\ndirect\n0.375000 0.375000 0.375000 Na\n0.625000 0.625000 0.625000 Na\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.228295 0.228295 0.228295 O\n0.228295 0.815115 0.228295 O\n0.815115 0.228295 0.228295 O\n0.228295 0.228295 0.815115 O\n0.771705 0.771705 0.184885 O\n0.184885 0.771705 0.771705 O\n0.771705 0.771705 0.771705 O\n0.771705 0.184885 0.771705 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.439081955721681,
"density_atomic": 0.09418759440017904,
"volume": 148.63953251123044,
"volume_molar": 6.393772766308758,
"formula_full": "Na2 Fe4 O8",
"formula_reduced": "Na(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.39258205,
"energy_per_atom": -6.885184432142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.87258205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.030000Z",
"spacegroup": 227
},
{
"id": "mp-18750",
"created_at": "2022-09-04T14:42:09.916588Z",
"structure_string": "Mn2 Fe4 O8\n1.0\n5.281858 0.000012 3.049488\n1.760636 4.979788 3.049477\n-1.760621 -4.979790 3.049472\nMn Fe O\n2 4 8\ndirect\n0.125004 0.250002 0.125003 Mn\n0.874998 0.749998 0.874998 Mn\n0.499999 0.000000 0.500000 Fe\n0.499999 0.500000 0.000001 Fe\n0.000000 0.000000 0.499999 Fe\n0.500000 0.500000 0.499999 Fe\n0.738114 0.476228 0.738113 O\n0.261884 0.976229 0.714344 O\n0.261886 0.976228 0.261885 O\n0.714344 0.523771 0.261884 O\n0.738113 0.023772 0.738114 O\n0.285655 0.476229 0.738115 O\n0.261885 0.523772 0.261886 O\n0.738114 0.023771 0.285655 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.774578315523657,
"density_atomic": 0.08727228876461049,
"volume": 160.41747269583578,
"volume_molar": 6.900404292412712,
"formula_full": "Mn2 Fe4 O8",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -117.49344228,
"energy_per_atom": -8.392388734285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.63744228,
"band_gap": 0.9977000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.818000Z",
"spacegroup": 227
},
{
"id": "mp-1198503",
"created_at": "2022-09-04T14:42:10.361354Z",
"structure_string": "U2 Zn40 Rh4\n1.0\n0.000000 7.134006 7.134006\n7.134006 0.000000 7.134006\n7.134006 7.134006 0.000000\nU Zn Rh\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.862495 0.862495 0.137505 Zn\n0.137505 0.137505 0.862495 Zn\n0.862495 0.137505 0.862495 Zn\n0.137505 0.862495 0.137505 Zn\n0.137505 0.862495 0.862495 Zn\n0.862495 0.137505 0.137505 Zn\n0.387505 0.387505 0.112495 Zn\n0.112495 0.112495 0.387505 Zn\n0.387505 0.112495 0.387505 Zn\n0.112495 0.387505 0.112495 Zn\n0.112495 0.387505 0.387505 Zn\n0.387505 0.112495 0.112495 Zn\n0.568391 0.301983 0.301983 Zn\n0.301983 0.568390 0.827644 Zn\n0.301983 0.827644 0.568391 Zn\n0.827644 0.301983 0.301983 Zn\n0.301983 0.301983 0.568391 Zn\n0.568390 0.827644 0.301983 Zn\n0.827644 0.568391 0.301983 Zn\n0.301983 0.301983 0.827644 Zn\n0.301983 0.568391 0.301983 Zn\n0.827644 0.301983 0.568391 Zn\n0.568391 0.301983 0.827644 Zn\n0.301983 0.827644 0.301983 Zn\n0.681609 0.948017 0.948017 Zn\n0.948017 0.681609 0.422356 Zn\n0.948017 0.422356 0.681610 Zn\n0.422356 0.948017 0.948017 Zn\n0.948017 0.948017 0.681610 Zn\n0.681609 0.422356 0.948017 Zn\n0.422356 0.681609 0.948017 Zn\n0.948017 0.948017 0.422356 Zn\n0.948017 0.681609 0.948017 Zn\n0.422356 0.948017 0.681609 Zn\n0.681610 0.948017 0.422356 Zn\n0.948017 0.422356 0.948017 Zn\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n0.125000 0.125000 0.125000 Rh\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Zn",
"Rh"
],
"chemical_system": "Rh-U-Zn",
"density": 8.012863118465303,
"density_atomic": 0.0633472002583456,
"volume": 726.1567963919571,
"volume_molar": 9.506561829789186,
"formula_full": "U2 Zn40 Rh4",
"formula_reduced": "U(Zn10Rh)2",
"formula_anonymous": "AB2C20",
"energy": -110.90009743,
"energy_per_atom": -2.4108716832608694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.90009743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7008118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.807000Z",
"spacegroup": 227
},
{
"id": "mp-30030",
"created_at": "2022-09-04T14:42:10.351994Z",
"structure_string": "Zn12 Ni14 Ge4\n1.0\n0.000000 5.755931 5.755931\n5.755931 0.000000 5.755931\n5.755931 5.755931 0.000000\nZn Ni Ge\n12 14 4\ndirect\n0.873676 0.873676 0.873676 Zn\n0.871027 0.376324 0.376324 Zn\n0.376324 0.871027 0.376324 Zn\n0.376324 0.376324 0.871027 Zn\n0.873676 0.378973 0.873676 Zn\n0.873676 0.873676 0.378973 Zn\n0.378973 0.873676 0.873676 Zn\n0.376324 0.376324 0.376324 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.250627 0.749373 0.250627 Ni\n0.500627 0.999373 0.999373 Ni\n0.999373 0.500627 0.500627 Ni\n0.500627 0.999373 0.500627 Ni\n0.999373 0.999373 0.500627 Ni\n0.500627 0.500627 0.999373 Ni\n0.250627 0.250627 0.749373 Ni\n0.749373 0.250627 0.250627 Ni\n0.250627 0.749373 0.749373 Ni\n0.749373 0.749373 0.250627 Ni\n0.999373 0.500627 0.999373 Ni\n0.749373 0.250627 0.749373 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n0.625000 0.625000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Zn",
"density": 8.25999710033958,
"density_atomic": 0.07865829378043898,
"volume": 381.3965261405213,
"volume_molar": 7.6560785526441295,
"formula_full": "Zn12 Ni14 Ge4",
"formula_reduced": "Zn6Ni7Ge2",
"formula_anonymous": "A2B6C7",
"energy": -121.58004508999998,
"energy_per_atom": -4.052668169666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.58004508999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1599404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.105000Z",
"spacegroup": 227
},
{
"id": "mp-504574",
"created_at": "2022-09-04T14:42:12.082595Z",
"structure_string": "Li14 I2 N4\n1.0\n0.000000 5.571223 5.571223\n5.571223 0.000000 5.571223\n5.571223 5.571223 0.000000\nLi I N\n14 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.985732 0.514268 0.985732 Li\n0.735732 0.264268 0.264268 Li\n0.264268 0.735732 0.735732 Li\n0.735732 0.264268 0.735732 Li\n0.264268 0.264268 0.735732 Li\n0.735732 0.735732 0.264268 Li\n0.985732 0.985732 0.514268 Li\n0.514268 0.985732 0.985732 Li\n0.985732 0.514268 0.514268 Li\n0.514268 0.514268 0.985732 Li\n0.264268 0.735732 0.264268 Li\n0.514268 0.985732 0.514268 Li\n0.750000 0.750000 0.750000 I\n0.500000 0.500000 0.500000 I\n0.625000 0.625000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"I",
"N"
],
"chemical_system": "I-Li-N",
"density": 1.954214705345543,
"density_atomic": 0.05782935826017208,
"volume": 345.8450967071217,
"volume_molar": 10.413639267630495,
"formula_full": "Li14 I2 N4",
"formula_reduced": "Li7IN2",
"formula_anonymous": "AB2C7",
"energy": -60.7175617,
"energy_per_atom": -3.035878085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.515561700000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.185048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.290000Z",
"spacegroup": 227
},
{
"id": "mp-22257",
"created_at": "2022-09-04T14:42:10.870906Z",
"structure_string": "Zn4 Pd2 O8\n1.0\n0.000000 4.345278 4.345278\n4.345278 0.000000 4.345278\n4.345278 4.345278 0.000000\nZn Pd O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.500000 0.500000 0.500000 Pd\n0.750000 0.750000 0.750000 Pd\n0.365719 0.365719 0.365719 O\n0.347156 0.884281 0.884281 O\n0.884281 0.884281 0.347156 O\n0.884281 0.347156 0.884281 O\n0.365719 0.365719 0.902844 O\n0.365719 0.902844 0.365719 O\n0.884281 0.884281 0.884281 O\n0.902844 0.365719 0.365719 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Pd",
"O"
],
"chemical_system": "O-Pd-Zn",
"density": 6.096810445379641,
"density_atomic": 0.08531891812010897,
"volume": 164.0902194785369,
"volume_molar": 7.058388564564593,
"formula_full": "Zn4 Pd2 O8",
"formula_reduced": "Zn2PdO4",
"formula_anonymous": "AB2C4",
"energy": -69.78289943,
"energy_per_atom": -4.984492816428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.28689943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2881515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.635000Z",
"spacegroup": 227
},
{
"id": "mp-890",
"created_at": "2022-09-04T14:42:11.062292Z",
"structure_string": "Nd2 Ir4\n1.0\n0.000000 3.848908 3.848908\n3.848908 0.000000 3.848908\n3.848908 3.848908 0.000000\nNd Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Nd\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Ir"
],
"chemical_system": "Ir-Nd",
"density": 15.396645196491725,
"density_atomic": 0.05261488963207712,
"volume": 114.03616052331408,
"volume_molar": 11.445696840022546,
"formula_full": "Nd2 Ir4",
"formula_reduced": "NdIr2",
"formula_anonymous": "AB2",
"energy": -49.16605902,
"energy_per_atom": -8.19434317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.16605902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.331000Z",
"spacegroup": 227
},
{
"id": "mp-1001016",
"created_at": "2022-09-04T14:42:11.703774Z",
"structure_string": "Sc4 Zn2 Se8\n1.0\n0.000000 5.534947 5.534947\n5.534947 0.000000 5.534947\n5.534947 5.534947 0.000000\nSc Zn Se\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\n0.860848 0.379717 0.379717 Se\n0.379717 0.860848 0.379717 Se\n0.379717 0.379717 0.860848 Se\n0.379717 0.379717 0.379717 Se\n0.389152 0.870283 0.870283 Se\n0.870283 0.389152 0.870283 Se\n0.870283 0.870283 0.389152 Se\n0.870283 0.870283 0.870283 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Se"
],
"chemical_system": "Sc-Se-Zn",
"density": 4.614002974754961,
"density_atomic": 0.041281706336104014,
"volume": 339.13326852373655,
"volume_molar": 14.587916281777279,
"formula_full": "Sc4 Zn2 Se8",
"formula_reduced": "Sc2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -79.25143478999999,
"energy_per_atom": -5.660816770714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.47543479,
"band_gap": 0.1396000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.621000Z",
"spacegroup": 227
},
{
"id": "mp-505522",
"created_at": "2022-09-04T14:42:11.825262Z",
"structure_string": "Fe2 Ni4 S8\n1.0\n0.000000 4.691002 4.691002\n4.691002 0.000000 4.691002\n4.691002 4.691002 0.000000\nFe Ni S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.880160 0.880160 0.880160 S\n0.890479 0.369840 0.369840 S\n0.369840 0.890479 0.369840 S\n0.369840 0.369840 0.890479 S\n0.880160 0.359521 0.880160 S\n0.880160 0.880160 0.359521 S\n0.359521 0.880160 0.880160 S\n0.369840 0.369840 0.369840 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"S"
],
"chemical_system": "Fe-Ni-S",
"density": 4.849843759696663,
"density_atomic": 0.06781116188399097,
"volume": 206.45568680788458,
"volume_molar": 8.880751476139686,
"formula_full": "Fe2 Ni4 S8",
"formula_reduced": "Fe(NiS2)2",
"formula_anonymous": "AB2C4",
"energy": -82.33544424,
"energy_per_atom": -5.88110316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.31144424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5557347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.075000Z",
"spacegroup": 227
}
]
}