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=12094",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=12092",
"results": [
{
"id": "mp-3159",
"created_at": "2022-09-04T14:40:15.555346Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n-2.939618 2.939618 5.441572\n2.939618 -2.939618 5.441572\n2.939618 2.939618 -5.441572\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.132208 0.592988 0.999040 Se\n0.593947 0.133167 0.000960 Se\n0.407012 0.406053 0.539220 Se\n0.866833 0.867792 0.460780 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Se"
],
"chemical_system": "Al-Cd-Se",
"density": 4.257187857187697,
"density_atomic": 0.03721618678747434,
"volume": 188.0901995675697,
"volume_molar": 16.181509391034226,
"formula_full": "Al2 Cd1 Se4",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -29.96322655,
"energy_per_atom": -4.280460935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.07522655,
"band_gap": 2.0047,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.352000Z",
"spacegroup": 82
},
{
"id": "mp-3807",
"created_at": "2022-09-04T14:45:53.992553Z",
"structure_string": "Al4 Cd2 Se8\n1.0\n0.000000 5.485243 5.485243\n5.485243 0.000000 5.485243\n5.485243 5.485243 0.000000\nAl Cd Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.360983 0.360983 0.917051 Se\n0.889017 0.332949 0.889017 Se\n0.360983 0.917051 0.360983 Se\n0.889017 0.889017 0.332949 Se\n0.332949 0.889017 0.889017 Se\n0.889017 0.889017 0.889017 Se\n0.917051 0.360983 0.360983 Se\n0.360983 0.360983 0.360983 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Se"
],
"chemical_system": "Al-Cd-Se",
"density": 4.851782976515487,
"density_atomic": 0.042414116445772726,
"volume": 330.07878445138124,
"volume_molar": 14.198435013256553,
"formula_full": "Al4 Cd2 Se8",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -59.281807150000006,
"energy_per_atom": -4.234414796428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.50580715,
"band_gap": 1.2611000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.471000Z",
"spacegroup": 227
},
{
"id": "mp-9993",
"created_at": "2022-09-04T14:44:47.678360Z",
"structure_string": "Al4 Cd2 S8\n1.0\n0.000000 5.187325 5.187325\n5.187325 0.000000 5.187325\n5.187325 5.187325 0.000000\nAl Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.330806 0.889731 0.889731 S\n0.360269 0.360269 0.360269 S\n0.889731 0.889731 0.889731 S\n0.919194 0.360269 0.360269 S\n0.360269 0.919194 0.360269 S\n0.360269 0.360269 0.919194 S\n0.889731 0.330806 0.889731 S\n0.889731 0.889731 0.330806 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Cd",
"S"
],
"chemical_system": "Al-Cd-S",
"density": 3.505110367362761,
"density_atomic": 0.05014962204521906,
"volume": 279.16461638287996,
"volume_molar": 12.008347250493609,
"formula_full": "Al4 Cd2 S8",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
"energy": -67.19805013,
"energy_per_atom": -4.799860723571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.17405013,
"band_gap": 2.4622999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.853000Z",
"spacegroup": 227
},
{
"id": "mp-5928",
"created_at": "2022-09-04T14:41:05.594973Z",
"structure_string": "Al2 Cd1 S4\n1.0\n-2.819748 2.819748 5.127764\n2.819748 -2.819748 5.127764\n2.819748 2.819748 -5.127764\nAl Cd S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cd\n0.101664 0.646377 0.016321 S\n0.630056 0.085343 0.983679 S\n0.353623 0.369944 0.455287 S\n0.914657 0.898336 0.544713 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Cd",
"S"
],
"chemical_system": "Al-Cd-S",
"density": 3.0000152210401643,
"density_atomic": 0.04292293642618353,
"volume": 163.08297108326244,
"volume_molar": 14.030122963177371,
"formula_full": "Al2 Cd1 S4",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
"energy": -33.74516239,
"energy_per_atom": -4.820737484285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.73316239,
"band_gap": 2.7263,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.183000Z",
"spacegroup": 82
},
{
"id": "mp-36866",
"created_at": "2022-09-04T14:48:19.158558Z",
"structure_string": "Al4 Cd2 O8\n1.0\n0.000000 4.238678 4.238678\n4.238678 0.000000 4.238678\n4.238678 4.238678 0.000000\nAl Cd O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.936353 0.354549 0.354549 O\n0.354549 0.936353 0.354549 O\n0.354549 0.354549 0.936353 O\n0.354549 0.354549 0.354549 O\n0.313647 0.895451 0.895451 O\n0.895451 0.313647 0.895451 O\n0.895451 0.895451 0.313647 O\n0.895451 0.895451 0.895451 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Cd",
"O"
],
"chemical_system": "Al-Cd-O",
"density": 5.023274422650056,
"density_atomic": 0.09191931151956859,
"volume": 152.3074941332601,
"volume_molar": 6.551551203381189,
"formula_full": "Al4 Cd2 O8",
"formula_reduced": "Al2CdO4",
"formula_anonymous": "AB2C4",
"energy": -95.97082572,
"energy_per_atom": -6.85505898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.47482572,
"band_gap": 2.676,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.841000Z",
"spacegroup": 227
},
{
"id": "mp-28361",
"created_at": "2022-09-04T14:45:37.504322Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n7.107631 0.000000 0.000000\n0.000000 7.191469 0.000000\n0.000000 0.539494 13.219186\nAl Cd Cl\n4 2 16\ndirect\n0.924674 0.436790 0.541256 Al\n0.435126 0.853719 0.241499 Al\n0.564874 0.853719 0.741499 Al\n0.075326 0.436790 0.041256 Al\n0.743284 0.996876 0.503937 Cd\n0.256716 0.996876 0.003937 Cd\n0.926327 0.464303 0.176659 Cl\n0.073673 0.464303 0.676659 Cl\n0.633298 0.344823 0.558507 Cl\n0.366702 0.344823 0.058507 Cl\n0.928915 0.695692 0.446534 Cl\n0.071085 0.695692 0.946534 Cl\n0.437970 0.848141 0.589585 Cl\n0.562030 0.848141 0.089585 Cl\n0.041195 0.210731 0.453035 Cl\n0.958805 0.210731 0.953035 Cl\n0.151177 0.949932 0.202770 Cl\n0.848823 0.949932 0.702770 Cl\n0.438240 0.597441 0.322726 Cl\n0.561760 0.597441 0.822726 Cl\n0.583037 0.070152 0.322493 Cl\n0.416963 0.070152 0.822493 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Cl"
],
"chemical_system": "Al-Cd-Cl",
"density": 2.2117831863254502,
"density_atomic": 0.03255933168147719,
"volume": 675.6895447124816,
"volume_molar": 18.49589794690399,
"formula_full": "Al4 Cd2 Cl16",
"formula_reduced": "Al2CdCl8",
"formula_anonymous": "AB2C8",
"energy": -87.18158038,
"energy_per_atom": -3.962799108181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.35758038,
"band_gap": 3.7082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.881000Z",
"spacegroup": 7
},
{
"id": "mp-1214910",
"created_at": "2022-09-04T14:41:11.530045Z",
"structure_string": "Al4 Cd2 Br16\n1.0\n7.427626 0.000000 0.000000\n0.000000 7.627668 0.000000\n0.000000 0.672159 14.047346\nAl Cd Br\n4 2 16\ndirect\n0.931733 0.220947 0.579224 Al\n0.068267 0.220947 0.079224 Al\n0.571306 0.639704 0.776382 Al\n0.428694 0.639704 0.276382 Al\n0.753840 0.076729 0.814301 Cd\n0.246160 0.076729 0.314301 Cd\n0.417923 0.614243 0.639282 Br\n0.582077 0.614243 0.139282 Br\n0.873015 0.736189 0.761249 Br\n0.126985 0.736189 0.261249 Br\n0.939763 0.481129 0.494155 Br\n0.060237 0.481129 0.994155 Br\n0.914807 0.001649 0.997109 Br\n0.085193 0.001649 0.497109 Br\n0.637022 0.127059 0.619219 Br\n0.362978 0.127059 0.119219 Br\n0.563532 0.374660 0.872512 Br\n0.436468 0.374660 0.372512 Br\n0.446886 0.866775 0.866028 Br\n0.553114 0.866775 0.366028 Br\n0.936132 0.228316 0.232740 Br\n0.063868 0.228316 0.732740 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Br"
],
"chemical_system": "Al-Br-Cd",
"density": 3.3617525085696727,
"density_atomic": 0.027643090246631627,
"volume": 795.8589218396359,
"volume_molar": 21.785338420091477,
"formula_full": "Al4 Cd2 Br16",
"formula_reduced": "Al2CdBr8",
"formula_anonymous": "AB2C8",
"energy": -74.98251279,
"energy_per_atom": -3.408296035909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.43851279,
"band_gap": 2.9128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.959000Z",
"spacegroup": 7
},
{
"id": "mp-14047",
"created_at": "2022-09-04T14:47:44.104864Z",
"structure_string": "Al8 Cd12 Si12 O48\n1.0\n-5.987091 5.987091 5.987091\n5.987091 -5.987091 5.987091\n5.987091 5.987091 -5.987091\nAl Cd Si O\n8 12 12 48\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.875000 0.625000 0.250000 Cd\n0.625000 0.250000 0.875000 Cd\n0.875000 0.750000 0.625000 Cd\n0.750000 0.625000 0.875000 Cd\n0.250000 0.875000 0.625000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.375000 0.750000 0.125000 Cd\n0.125000 0.250000 0.375000 Cd\n0.250000 0.375000 0.125000 Cd\n0.750000 0.125000 0.375000 Cd\n0.375000 0.125000 0.250000 Cd\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.688737 0.081548 0.694528 O\n0.107189 0.994209 0.688737 O\n0.694528 0.505791 0.612980 O\n0.612980 0.694528 0.505791 O\n0.887020 0.392811 0.081548 O\n0.081548 0.887020 0.392811 O\n0.994209 0.688737 0.107189 O\n0.418452 0.107189 0.612980 O\n0.392811 0.811263 0.505791 O\n0.994209 0.805472 0.887020 O\n0.107189 0.612980 0.418452 O\n0.505791 0.392811 0.811263 O\n0.805472 0.887020 0.994209 O\n0.694528 0.688737 0.081548 O\n0.081548 0.694528 0.688737 O\n0.612980 0.418452 0.107189 O\n0.805472 0.418452 0.811263 O\n0.811263 0.505791 0.392811 O\n0.811263 0.805472 0.418452 O\n0.887020 0.994209 0.805472 O\n0.418452 0.811263 0.805472 O\n0.392811 0.081548 0.887020 O\n0.688737 0.107189 0.994209 O\n0.505791 0.612980 0.694528 O\n0.311263 0.918452 0.305472 O\n0.892811 0.005791 0.311263 O\n0.305472 0.494209 0.387020 O\n0.387020 0.305472 0.494209 O\n0.112980 0.607189 0.918452 O\n0.918452 0.112980 0.607189 O\n0.005791 0.311263 0.892811 O\n0.581548 0.892811 0.387020 O\n0.607189 0.188737 0.494209 O\n0.005791 0.194528 0.112980 O\n0.892811 0.387020 0.581548 O\n0.494209 0.607189 0.188737 O\n0.194528 0.112980 0.005791 O\n0.305472 0.311263 0.918452 O\n0.918452 0.305472 0.311263 O\n0.387020 0.581548 0.892811 O\n0.194528 0.581548 0.188737 O\n0.188737 0.494209 0.607189 O\n0.188737 0.194528 0.581548 O\n0.112980 0.005791 0.194528 O\n0.581548 0.188737 0.194528 O\n0.607189 0.918452 0.112980 O\n0.311263 0.892811 0.005791 O\n0.494209 0.387020 0.305472 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si",
"density": 5.1643688070396845,
"density_atomic": 0.09319281237294319,
"volume": 858.4353016394913,
"volume_molar": 6.462022774782595,
"formula_full": "Al8 Cd12 Si12 O48",
"formula_reduced": "Al2Cd3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -564.37447266,
"energy_per_atom": -7.054680908250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.39847266,
"band_gap": 3.2220000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.225000Z",
"spacegroup": 230
},
{
"id": "mp-1246198",
"created_at": "2022-09-04T14:46:34.313663Z",
"structure_string": "Al4 Cd6 N8\n1.0\n6.603785 -0.655867 -0.102087\n-5.652847 7.223657 0.000000\n-0.174545 -0.136590 5.605424\nAl Cd N\n4 6 8\ndirect\n0.548904 0.160289 0.596533 Al\n0.451096 0.611386 0.903467 Al\n0.451096 0.839711 0.403467 Al\n0.548904 0.388614 0.096533 Al\n0.221255 0.948100 0.067810 Cd\n0.778745 0.726845 0.432190 Cd\n0.778745 0.051900 0.932190 Cd\n0.221255 0.273155 0.567810 Cd\n0.000000 0.606290 0.750000 Cd\n0.000000 0.393710 0.250000 Cd\n0.224645 0.890977 0.493328 N\n0.775355 0.666332 0.006672 N\n0.775355 0.109023 0.506672 N\n0.224645 0.333668 0.993328 N\n0.607844 0.241976 0.927001 N\n0.392156 0.634131 0.572999 N\n0.392156 0.758024 0.072999 N\n0.607844 0.365869 0.427001 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"Cd",
"N"
],
"chemical_system": "Al-Cd-N",
"density": 6.027642046549416,
"density_atomic": 0.07304943384274482,
"volume": 246.40848057425072,
"volume_molar": 8.243925302643685,
"formula_full": "Al4 Cd6 N8",
"formula_reduced": "Al2Cd3N4",
"formula_anonymous": "A2B3C4",
"energy": -93.08855825,
"energy_per_atom": -5.171586569444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.20055825,
"band_gap": 0.1779000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.022000Z",
"spacegroup": 15
},
{
"id": "mp-1214967",
"created_at": "2022-09-04T14:42:18.901899Z",
"structure_string": "Al8 Cd12 Ge12 O48\n1.0\n-6.125955 6.125955 6.125955\n6.125955 -6.125955 6.125955\n6.125955 6.125955 -6.125955\nAl Cd Ge O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.485880 0.384237 0.305902 O\n0.514120 0.615763 0.694098 O\n0.578336 0.179978 0.194098 O\n0.921664 0.115763 0.601642 O\n0.305902 0.485880 0.384237 O\n0.320022 0.921664 0.305902 O\n0.421664 0.820022 0.805902 O\n0.078336 0.884237 0.398358 O\n0.694098 0.514120 0.615763 O\n0.679978 0.078336 0.694098 O\n0.014120 0.320022 0.898358 O\n0.194098 0.578336 0.179978 O\n0.115763 0.014120 0.194098 O\n0.985880 0.679978 0.101642 O\n0.805902 0.421664 0.820022 O\n0.884237 0.985880 0.805902 O\n0.601642 0.921664 0.115763 O\n0.179978 0.485880 0.601642 O\n0.398358 0.078336 0.884237 O\n0.820022 0.514120 0.398358 O\n0.898358 0.014120 0.320022 O\n0.384237 0.578336 0.898358 O\n0.101642 0.985880 0.679978 O\n0.615763 0.421664 0.101642 O\n0.384237 0.305902 0.485880 O\n0.578336 0.898358 0.384237 O\n0.615763 0.694098 0.514120 O\n0.421664 0.101642 0.615763 O\n0.115763 0.601642 0.921664 O\n0.014120 0.194098 0.115763 O\n0.884237 0.398358 0.078336 O\n0.985880 0.805902 0.884237 O\n0.320022 0.898358 0.014120 O\n0.921664 0.305902 0.320022 O\n0.679978 0.101642 0.985880 O\n0.078336 0.694098 0.679978 O\n0.179978 0.194098 0.578336 O\n0.485880 0.601642 0.179978 O\n0.820022 0.805902 0.421664 O\n0.514120 0.398358 0.820022 O\n0.305902 0.320022 0.921664 O\n0.694098 0.679978 0.078336 O\n0.194098 0.115763 0.014120 O\n0.805902 0.884237 0.985880 O\n0.898358 0.384237 0.578336 O\n0.101642 0.615763 0.421664 O\n0.601642 0.179978 0.485880 O\n0.398358 0.820022 0.514120 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Cd",
"Ge",
"O"
],
"chemical_system": "Al-Cd-Ge-O",
"density": 5.786543669447486,
"density_atomic": 0.08699786382380181,
"volume": 919.5628085998216,
"volume_molar": 6.922170838811329,
"formula_full": "Al8 Cd12 Ge12 O48",
"formula_reduced": "Al2Cd3(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -516.2141934900001,
"energy_per_atom": -6.452677418625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.23819349000007,
"band_gap": 2.9874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.387000Z",
"spacegroup": 230
},
{
"id": "mp-728271",
"created_at": "2022-09-04T14:39:43.146051Z",
"structure_string": "Al8 Br28 N4\n1.0\n10.174129 0.000000 0.000000\n0.000000 11.907986 0.000000\n0.000000 0.000000 13.080160\nAl Br N\n8 28 4\ndirect\n0.620659 0.415707 0.883114 Al\n0.379341 0.915707 0.116886 Al\n0.120659 0.915707 0.616886 Al\n0.879341 0.415707 0.383114 Al\n0.566451 0.174189 0.678491 Al\n0.433549 0.674189 0.321509 Al\n0.066451 0.674189 0.821509 Al\n0.933549 0.174189 0.178491 Al\n0.290620 0.977824 0.515219 Br\n0.709380 0.477824 0.484781 Br\n0.790620 0.477824 0.984781 Br\n0.209380 0.977824 0.015219 Br\n0.027942 0.304834 0.468695 Br\n0.972058 0.804834 0.531305 Br\n0.527942 0.804834 0.031305 Br\n0.472058 0.304834 0.968695 Br\n0.020747 0.061850 0.701666 Br\n0.979253 0.561850 0.298334 Br\n0.520747 0.561850 0.798334 Br\n0.479253 0.061850 0.201666 Br\n0.732557 0.299544 0.754495 Br\n0.267443 0.799544 0.245505 Br\n0.232557 0.799544 0.745505 Br\n0.767443 0.299544 0.254495 Br\n0.546414 0.023141 0.786873 Br\n0.453586 0.523141 0.213127 Br\n0.046414 0.523141 0.713127 Br\n0.953586 0.023141 0.286873 Br\n0.376481 0.276903 0.660092 Br\n0.623519 0.776903 0.339908 Br\n0.876481 0.776903 0.839908 Br\n0.123519 0.276903 0.160092 Br\n0.660468 0.121316 0.525657 Br\n0.339532 0.621316 0.474343 Br\n0.160468 0.621316 0.974343 Br\n0.839532 0.121316 0.025657 Br\n0.140163 0.261492 0.877800 N\n0.859837 0.761492 0.122200 N\n0.640163 0.761492 0.622200 N\n0.359837 0.261492 0.377800 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Br",
"N"
],
"chemical_system": "Al-Br-N",
"density": 2.629264185852313,
"density_atomic": 0.02524128030323467,
"volume": 1584.7056694217686,
"volume_molar": 23.858301511069794,
"formula_full": "Al8 Br28 N4",
"formula_reduced": "Al2Br7N",
"formula_anonymous": "AB2C7",
"energy": -132.05255193,
"energy_per_atom": -3.30131379825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.65655193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3853605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.524000Z",
"spacegroup": 33
},
{
"id": "mp-571623",
"created_at": "2022-09-04T14:44:49.807350Z",
"structure_string": "Al8 Bi4 Se16\n1.0\n8.015926 0.000000 0.000000\n0.000000 8.015926 0.000000\n0.000000 0.000000 12.612419\nAl Bi Se\n8 4 16\ndirect\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.874976 Bi\n0.500000 0.500000 0.625024 Bi\n0.500000 0.500000 0.374976 Bi\n0.000000 0.000000 0.125024 Bi\n0.336933 0.162620 0.875233 Se\n0.337380 0.163067 0.375233 Se\n0.836933 0.337380 0.375233 Se\n0.663067 0.837380 0.875233 Se\n0.337380 0.836933 0.624767 Se\n0.162620 0.336933 0.124767 Se\n0.336933 0.837380 0.124767 Se\n0.837380 0.336933 0.875233 Se\n0.837380 0.663067 0.124767 Se\n0.662620 0.163067 0.624767 Se\n0.162620 0.663067 0.875233 Se\n0.662620 0.836933 0.375233 Se\n0.163067 0.662620 0.375233 Se\n0.836933 0.662620 0.624767 Se\n0.163067 0.337380 0.624767 Se\n0.663067 0.162620 0.124767 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Se"
],
"chemical_system": "Al-Bi-Se",
"density": 4.7437241288094025,
"density_atomic": 0.03455033340768562,
"volume": 810.4118611420255,
"volume_molar": 17.430051076324474,
"formula_full": "Al8 Bi4 Se16",
"formula_reduced": "Al2BiSe4",
"formula_anonymous": "AB2C4",
"energy": -129.77206979,
"energy_per_atom": -4.634716778214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.22006978999998,
"band_gap": 2.2404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.797000Z",
"spacegroup": 126
}
]
}