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=decomposes_to&page=11464",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11462",
"results": [
{
"id": "mp-643364",
"created_at": "2022-09-04T14:43:11.463291Z",
"structure_string": "H2 Pb2 Cl2 O2\n1.0\n2.028378 5.482500 0.000000\n-2.028378 5.482500 0.000000\n0.000000 3.372369 6.580856\nH Pb Cl O\n2 2 2 2\ndirect\n0.113916 0.113916 0.401575 H\n0.886084 0.886084 0.598425 H\n0.174918 0.174918 0.758887 Pb\n0.825082 0.825082 0.241113 Pb\n0.433721 0.433721 0.811794 Cl\n0.566279 0.566279 0.188206 Cl\n0.198391 0.198391 0.415375 O\n0.801609 0.801609 0.584625 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Pb",
"density": 5.891756630303988,
"density_atomic": 0.05465753878873512,
"volume": 146.3659026236431,
"volume_molar": 11.017950850800403,
"formula_full": "H2 Pb2 Cl2 O2",
"formula_reduced": "HPbClO",
"formula_anonymous": "ABCD",
"energy": -39.553474480000006,
"energy_per_atom": -4.944184310000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.95147448,
"band_gap": 2.8977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.368000Z",
"spacegroup": 12
},
{
"id": "mp-11544",
"created_at": "2022-09-04T14:43:11.507899Z",
"structure_string": "Yb8 Pb4\n1.0\n5.308796 0.000000 0.000000\n0.000000 7.346146 0.000000\n0.000000 0.000000 9.572194\nYb Pb\n8 4\ndirect\n0.250000 0.985383 0.289476 Yb\n0.750000 0.014617 0.710524 Yb\n0.250000 0.485383 0.210524 Yb\n0.750000 0.514617 0.789476 Yb\n0.750000 0.691117 0.423310 Yb\n0.250000 0.308883 0.576690 Yb\n0.750000 0.191117 0.076690 Yb\n0.250000 0.808883 0.923310 Yb\n0.250000 0.261094 0.904837 Pb\n0.750000 0.738906 0.095163 Pb\n0.250000 0.761094 0.595163 Pb\n0.750000 0.238906 0.404837 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Yb",
"Pb"
],
"chemical_system": "Pb-Yb",
"density": 9.844348413448724,
"density_atomic": 0.03214505414442499,
"volume": 373.3078173110246,
"volume_molar": 18.73426852212796,
"formula_full": "Yb8 Pb4",
"formula_reduced": "Yb2Pb",
"formula_anonymous": "AB2",
"energy": -33.75724694,
"energy_per_atom": -2.813103911666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.75724694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.079000Z",
"spacegroup": 62
},
{
"id": "mp-1220549",
"created_at": "2022-09-04T14:43:11.637881Z",
"structure_string": "Nb4 Al4 Fe4\n1.0\n-2.437988 -4.288639 0.000000\n-4.936400 0.034802 0.000000\n0.000000 0.000000 -8.159532\nNb Al Fe\n4 4 4\ndirect\n0.335076 0.335020 0.554012 Nb\n0.666465 0.666668 0.430608 Nb\n0.666465 0.666668 0.069392 Nb\n0.335076 0.335020 0.945988 Nb\n0.993501 0.992952 0.491697 Al\n0.993501 0.992952 0.008303 Al\n0.833703 0.346598 0.750000 Al\n0.345420 0.833363 0.750000 Al\n0.835011 0.836455 0.750000 Fe\n0.172433 0.652769 0.250000 Fe\n0.652316 0.171950 0.250000 Fe\n0.171034 0.169587 0.250000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Nb",
"density": 6.730232075904955,
"density_atomic": 0.06919091524592663,
"volume": 173.43317337757657,
"volume_molar": 8.70365818777709,
"formula_full": "Nb4 Al4 Fe4",
"formula_reduced": "NbAlFe",
"formula_anonymous": "ABC",
"energy": -93.08173052,
"energy_per_atom": -7.756810876666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.08173052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1963237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.025000Z",
"spacegroup": 38
},
{
"id": "mp-29815",
"created_at": "2022-09-04T14:43:11.456772Z",
"structure_string": "La8 As16\n1.0\n7.292345 6.477994 0.000000\n-7.292345 6.477994 0.000000\n0.000000 6.446612 6.483029\nLa As\n8 16\ndirect\n0.701559 0.098356 0.783205 La\n0.098356 0.701559 0.283205 La\n0.886287 0.326633 0.179922 La\n0.326633 0.886287 0.679922 La\n0.728407 0.644895 0.881956 La\n0.644895 0.728407 0.381956 La\n0.250837 0.332927 0.575583 La\n0.332927 0.250837 0.075583 La\n0.598694 0.346586 0.538987 As\n0.346586 0.598694 0.038987 As\n0.713085 0.465062 0.674763 As\n0.465062 0.713085 0.174763 As\n0.335433 0.080005 0.865793 As\n0.080005 0.335433 0.365793 As\n0.046980 0.549093 0.709492 As\n0.549093 0.046980 0.209492 As\n0.872517 0.127269 0.999178 As\n0.127269 0.872517 0.499178 As\n0.956687 0.002367 0.249538 As\n0.002367 0.956687 0.749538 As\n0.523319 0.269150 0.273356 As\n0.269150 0.523319 0.773356 As\n0.690275 0.928458 0.567367 As\n0.928458 0.690275 0.067367 As\n",
"nsites": 24,
"nelements": 2,
"elements": [
"La",
"As"
],
"chemical_system": "As-La",
"density": 6.262436982432659,
"density_atomic": 0.039182805955648575,
"volume": 612.5135608502834,
"volume_molar": 15.3693453368718,
"formula_full": "La8 As16",
"formula_reduced": "LaAs2",
"formula_anonymous": "AB2",
"energy": -139.5416412,
"energy_per_atom": -5.81423505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.5416412,
"band_gap": 0.5974000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.377000Z",
"spacegroup": 9
},
{
"id": "mp-1111693",
"created_at": "2022-09-04T14:43:11.472757Z",
"structure_string": "K3 Sc1 I6\n1.0\n0.000000 6.229271 6.229271\n6.229271 0.000000 6.229271\n6.229271 6.229271 0.000000\nK Sc I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.768401 0.231599 0.231599 I\n0.231599 0.231599 0.768401 I\n0.231599 0.768401 0.768401 I\n0.231599 0.768401 0.231599 I\n0.768401 0.231599 0.768401 I\n0.768401 0.768401 0.231599 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Sc",
"I"
],
"chemical_system": "I-K-Sc",
"density": 3.172691563024837,
"density_atomic": 0.020685133563137687,
"volume": 483.4389862398897,
"volume_molar": 29.11337624008319,
"formula_full": "K3 Sc1 I6",
"formula_reduced": "K3ScI6",
"formula_anonymous": "AB3C6",
"energy": -34.23002173,
"energy_per_atom": -3.4230021729999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.956021730000003,
"band_gap": 2.3346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.843000Z",
"spacegroup": 225
},
{
"id": "mp-675821",
"created_at": "2022-09-04T14:43:11.475896Z",
"structure_string": "Y6 Ta2 O14\n1.0\n5.557664 0.000000 0.000000\n0.058797 7.590331 0.000000\n0.059227 3.583855 7.342454\nY Ta O\n6 2 14\ndirect\n0.969949 0.047557 0.002537 Y\n0.035714 0.546963 0.000070 Y\n0.506957 0.622177 0.243091 Y\n0.977894 0.705447 0.464998 Y\n0.492295 0.123670 0.241449 Y\n0.012975 0.205211 0.459037 Y\n0.493235 0.904517 0.752581 Ta\n0.507862 0.404652 0.746197 Ta\n0.300117 0.270503 0.953739 O\n0.165159 0.773992 0.121250 O\n0.700406 0.762384 0.957350 O\n0.712933 0.878469 0.240591 O\n0.837350 0.275892 0.134692 O\n0.181562 0.968544 0.401269 O\n0.286238 0.378478 0.244051 O\n0.662926 0.158402 0.785918 O\n0.804082 0.463587 0.422193 O\n0.318227 0.501401 0.535109 O\n0.335130 0.666486 0.778380 O\n0.795123 0.542718 0.744058 O\n0.675903 0.994174 0.537366 O\n0.203252 0.050038 0.737091 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Ta",
"O"
],
"chemical_system": "O-Ta-Y",
"density": 6.000812805505383,
"density_atomic": 0.07102781327521576,
"volume": 309.7378193913315,
"volume_molar": 8.478567032136617,
"formula_full": "Y6 Ta2 O14",
"formula_reduced": "Y3TaO7",
"formula_anonymous": "AB3C7",
"energy": -213.6025504,
"energy_per_atom": -9.709206836363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.9845504,
"band_gap": 3.6486,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.745000Z",
"spacegroup": 1
},
{
"id": "mp-1261261",
"created_at": "2022-09-04T14:43:11.485538Z",
"structure_string": "Yb8 Al8 F40\n1.0\n6.363525 0.447962 2.737158\n2.690629 10.004914 1.140501\n-0.643623 0.172955 10.357305\nYb Al F\n8 8 40\ndirect\n0.027540 0.667977 0.196559 Yb\n0.234433 0.277274 0.177626 Yb\n0.232314 0.799417 0.662184 Yb\n0.411464 0.819353 0.272992 Yb\n0.506317 0.181312 0.720992 Yb\n0.685255 0.202419 0.331959 Yb\n0.682842 0.723946 0.816549 Yb\n0.889323 0.333753 0.797745 Yb\n0.455751 0.000651 0.996952 Al\n0.959086 0.500398 0.497246 Al\n0.122334 0.144990 0.514640 Al\n0.264546 0.517874 0.851293 Al\n0.955599 0.001136 0.997018 Al\n0.458884 0.500595 0.497551 Al\n0.652317 0.483104 0.143275 Al\n0.795725 0.855725 0.478984 Al\n0.999075 0.179573 0.374357 F\n0.375502 0.033961 0.178167 F\n0.984314 0.331667 0.556527 F\n0.030489 0.457787 0.318254 F\n0.212837 0.494651 0.031630 F\n0.044627 0.862113 0.344843 F\n0.229907 0.160472 0.652768 F\n0.482871 0.822245 0.032357 F\n0.004289 0.653192 0.869257 F\n0.344061 0.191159 0.383150 F\n0.240785 0.471419 0.464501 F\n0.177122 0.375559 0.824165 F\n0.430329 0.178883 0.961618 F\n0.379559 0.613914 0.195240 F\n0.521992 0.349069 0.167625 F\n0.796289 0.062106 0.168826 F\n0.240632 0.964520 0.490366 F\n0.290356 0.558437 0.665833 F\n0.377483 0.679558 0.452012 F\n0.540652 0.321481 0.542636 F\n0.626640 0.443345 0.328990 F\n0.677122 0.036066 0.502577 F\n0.394395 0.652338 0.827518 F\n0.537611 0.387373 0.798730 F\n0.740650 0.625102 0.169633 F\n0.537106 0.967098 0.815625 F\n0.677198 0.529257 0.530790 F\n0.574111 0.809403 0.610551 F\n0.911733 0.346858 0.125943 F\n0.853049 0.169315 0.932238 F\n0.688674 0.839281 0.340709 F\n0.057448 0.832806 0.061615 F\n0.873315 0.138052 0.648038 F\n0.704271 0.506018 0.962876 F\n0.887543 0.543454 0.676186 F\n0.933917 0.669165 0.438061 F\n0.174084 0.050559 0.014672 F\n0.737735 0.951415 0.978858 F\n0.918517 0.822359 0.619453 F\n0.116382 0.940048 0.825443 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Yb",
"Al",
"F"
],
"chemical_system": "Al-F-Yb",
"density": 5.900008040469464,
"density_atomic": 0.08430621188136511,
"volume": 664.2452406567936,
"volume_molar": 7.143175604277296,
"formula_full": "Yb8 Al8 F40",
"formula_reduced": "YbAlF5",
"formula_anonymous": "ABC5",
"energy": -350.24486024000004,
"energy_per_atom": -6.254372504285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.76486024,
"band_gap": 7.1913,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0184658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.792000Z",
"spacegroup": 2
},
{
"id": "mp-766540",
"created_at": "2022-09-04T14:43:11.488516Z",
"structure_string": "Li16 Ti4 S16\n1.0\n6.199968 0.000000 0.000000\n0.000000 7.845463 0.000000\n0.000000 0.000000 14.311283\nLi Ti S\n16 4 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.868736 0.250000 0.087199 Li\n0.304291 0.499857 0.177795 Li\n0.304291 0.000143 0.177795 Li\n0.804291 0.999857 0.322205 Li\n0.804291 0.500143 0.322205 Li\n0.368736 0.750000 0.412801 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.631264 0.250000 0.587199 Li\n0.195709 0.499857 0.677795 Li\n0.195709 0.000143 0.677795 Li\n0.695709 0.999857 0.822205 Li\n0.695709 0.500143 0.822205 Li\n0.131264 0.750000 0.912801 Li\n0.847886 0.750000 0.088506 Ti\n0.347886 0.250000 0.411494 Ti\n0.652114 0.750000 0.588506 Ti\n0.152114 0.250000 0.911494 Ti\n0.264184 0.250000 0.063705 S\n0.213669 0.750000 0.082459 S\n0.717397 0.509256 0.156824 S\n0.717397 0.990744 0.156824 S\n0.217397 0.009256 0.343176 S\n0.217397 0.490744 0.343176 S\n0.713669 0.250000 0.417541 S\n0.764184 0.750000 0.436295 S\n0.235816 0.250000 0.563705 S\n0.286331 0.750000 0.582459 S\n0.782603 0.509256 0.656824 S\n0.782603 0.990744 0.656824 S\n0.282603 0.009256 0.843176 S\n0.282603 0.490744 0.843176 S\n0.786331 0.250000 0.917541 S\n0.735816 0.750000 0.936295 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Ti",
"S"
],
"chemical_system": "Li-S-Ti",
"density": 1.9454521272076521,
"density_atomic": 0.051714925623696825,
"volume": 696.1239828894595,
"volume_molar": 11.64487947603377,
"formula_full": "Li16 Ti4 S16",
"formula_reduced": "Li4TiS4",
"formula_anonymous": "AB4C4",
"energy": -184.2506964,
"energy_per_atom": -5.1180749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.2026964,
"band_gap": 2.3658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.439000Z",
"spacegroup": 62
},
{
"id": "mp-866005",
"created_at": "2022-09-04T14:43:11.516088Z",
"structure_string": "Dy2 Tl1 Cd1\n1.0\n0.000000 3.770109 3.770109\n3.770109 0.000000 3.770109\n3.770109 3.770109 0.000000\nDy Tl Cd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Tl",
"Cd"
],
"chemical_system": "Cd-Dy-Tl",
"density": 9.943819623819898,
"density_atomic": 0.03732228939234144,
"volume": 107.17456150535082,
"volume_molar": 16.135507381912504,
"formula_full": "Dy2 Tl1 Cd1",
"formula_reduced": "Dy2TlCd",
"formula_anonymous": "ABC2",
"energy": -13.86093259,
"energy_per_atom": -3.4652331475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.86093259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.021000Z",
"spacegroup": 225
},
{
"id": "mp-680198",
"created_at": "2022-09-04T14:43:11.521150Z",
"structure_string": "Cs16 Th8 P20 Se68\n1.0\n33.282721 0.000000 0.000000\n0.000000 10.411409 0.000000\n0.000000 1.135582 10.993678\nCs Th P Se\n16 8 20 68\ndirect\n0.733873 0.691284 0.803257 Cs\n0.272191 0.802490 0.165994 Cs\n0.266127 0.308716 0.196743 Cs\n0.766127 0.691284 0.303257 Cs\n0.727809 0.197510 0.834006 Cs\n0.054571 0.822101 0.646283 Cs\n0.445429 0.822101 0.146283 Cs\n0.554571 0.177899 0.853717 Cs\n0.233873 0.308716 0.696743 Cs\n0.065097 0.302861 0.732471 Cs\n0.772191 0.197510 0.334006 Cs\n0.434903 0.302861 0.232471 Cs\n0.945429 0.177899 0.353717 Cs\n0.565097 0.697139 0.767529 Cs\n0.227809 0.802490 0.665994 Cs\n0.934903 0.697139 0.267529 Cs\n0.599586 0.648151 0.290951 Th\n0.900414 0.648151 0.790951 Th\n0.608734 0.209473 0.340108 Th\n0.108734 0.790527 0.159892 Th\n0.891266 0.209473 0.840108 Th\n0.099586 0.351849 0.209049 Th\n0.391266 0.790527 0.659892 Th\n0.400414 0.351849 0.709049 Th\n0.528933 0.976770 0.446470 P\n0.813761 0.382214 0.002744 P\n0.313761 0.617786 0.497256 P\n0.471067 0.023230 0.553530 P\n0.686239 0.382214 0.502744 P\n0.665415 0.996370 0.137480 P\n0.135035 0.140489 0.482037 P\n0.834585 0.996370 0.637480 P\n0.334585 0.003630 0.862520 P\n0.136734 0.517759 0.904971 P\n0.028933 0.023230 0.053530 P\n0.863266 0.482241 0.095029 P\n0.363266 0.517759 0.404971 P\n0.635035 0.859511 0.017963 P\n0.364965 0.140489 0.982037 P\n0.636734 0.482241 0.595029 P\n0.971067 0.976770 0.946470 P\n0.864965 0.859511 0.517963 P\n0.165415 0.003630 0.362520 P\n0.186239 0.617786 0.997256 P\n0.353864 0.313204 0.476655 Se\n0.729270 0.983568 0.113598 Se\n0.359575 0.064708 0.676303 Se\n0.640514 0.194485 0.087951 Se\n0.640425 0.935292 0.323697 Se\n0.827794 0.173399 0.034264 Se\n0.244637 0.561748 0.938376 Se\n0.639407 0.433496 0.789181 Se\n0.471731 0.890108 0.723739 Se\n0.744637 0.438252 0.561624 Se\n0.139407 0.566504 0.710819 Se\n0.580309 0.031386 0.557539 Se\n0.360593 0.566504 0.210819 Se\n0.025313 0.230036 0.080295 Se\n0.854316 0.930422 0.330513 Se\n0.021489 0.463114 0.252584 Se\n0.028269 0.890108 0.223739 Se\n0.140425 0.064708 0.176303 Se\n0.525313 0.769964 0.419705 Se\n0.270730 0.016432 0.886402 Se\n0.860593 0.433496 0.289181 Se\n0.928631 0.839259 0.575686 Se\n0.428631 0.160741 0.924314 Se\n0.145684 0.069578 0.669487 Se\n0.974687 0.769964 0.919705 Se\n0.163845 0.323503 0.404537 Se\n0.521489 0.536886 0.247416 Se\n0.229270 0.016432 0.386402 Se\n0.580423 0.426356 0.497877 Se\n0.836155 0.676497 0.595463 Se\n0.478511 0.463114 0.752584 Se\n0.073781 0.576085 0.346089 Se\n0.327794 0.826601 0.465736 Se\n0.172206 0.826601 0.965736 Se\n0.859486 0.194485 0.587951 Se\n0.770730 0.983568 0.613598 Se\n0.755363 0.438252 0.061624 Se\n0.080423 0.573644 0.002123 Se\n0.859575 0.935292 0.823697 Se\n0.359486 0.805515 0.912049 Se\n0.670155 0.434205 0.305146 Se\n0.573781 0.423915 0.153911 Se\n0.571369 0.839259 0.075686 Se\n0.140514 0.805515 0.412049 Se\n0.255363 0.561748 0.438376 Se\n0.528269 0.109892 0.276261 Se\n0.474687 0.230036 0.580295 Se\n0.672206 0.173399 0.534264 Se\n0.978511 0.536886 0.747416 Se\n0.829845 0.434205 0.805146 Se\n0.071369 0.160741 0.424314 Se\n0.419691 0.968614 0.442461 Se\n0.336155 0.323503 0.904537 Se\n0.329845 0.565795 0.694854 Se\n0.170155 0.565795 0.194854 Se\n0.853864 0.686796 0.023345 Se\n0.926219 0.423915 0.653911 Se\n0.919577 0.426356 0.997877 Se\n0.646136 0.686796 0.523345 Se\n0.419577 0.573644 0.502123 Se\n0.663845 0.676497 0.095463 Se\n0.146136 0.313204 0.976655 Se\n0.645684 0.930422 0.830513 Se\n0.426219 0.576085 0.846089 Se\n0.080309 0.968614 0.942461 Se\n0.919691 0.031386 0.057539 Se\n0.971731 0.109892 0.776261 Se\n0.354316 0.069578 0.169487 Se\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Cs",
"Th",
"P",
"Se"
],
"chemical_system": "Cs-P-Se-Th",
"density": 4.346506079215855,
"density_atomic": 0.029399955844340395,
"volume": 3809.529531030246,
"volume_molar": 20.483502736822256,
"formula_full": "Cs16 Th8 P20 Se68",
"formula_reduced": "Cs4Th2P5Se17",
"formula_anonymous": "A2B4C5D17",
"energy": -542.6659670399999,
"energy_per_atom": -4.845231848571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.56996704,
"band_gap": 1.3128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.500000Z",
"spacegroup": 14
},
{
"id": "mp-21011",
"created_at": "2022-09-04T14:43:11.808744Z",
"structure_string": "Ce8 As6\n1.0\n-4.451663 4.451663 4.451663\n4.451663 -4.451663 4.451663\n4.451663 4.451663 -4.451663\nCe As\n8 6\ndirect\n0.141165 0.141165 0.141165 Ce\n0.500000 0.000000 0.858835 Ce\n0.858835 0.500000 0.000000 Ce\n0.000000 0.858835 0.500000 Ce\n0.358835 0.500000 0.000000 Ce\n0.000000 0.358835 0.500000 Ce\n0.500000 0.000000 0.358835 Ce\n0.641165 0.641165 0.641165 Ce\n0.625000 0.375000 0.250000 As\n0.250000 0.625000 0.375000 As\n0.750000 0.875000 0.125000 As\n0.125000 0.750000 0.875000 As\n0.375000 0.250000 0.625000 As\n0.875000 0.125000 0.750000 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"As"
],
"chemical_system": "As-Ce",
"density": 7.3900688059123185,
"density_atomic": 0.03967356293282686,
"volume": 352.87982638978116,
"volume_molar": 15.179228470597321,
"formula_full": "Ce8 As6",
"formula_reduced": "Ce4As3",
"formula_anonymous": "A3B4",
"energy": -92.17675221,
"energy_per_atom": -6.584053729285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.17675221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5915696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.663000Z",
"spacegroup": 220
},
{
"id": "mp-20366",
"created_at": "2022-09-04T14:43:13.890221Z",
"structure_string": "Sm3 Ga1\n1.0\n4.805937 0.000000 0.000000\n0.000000 4.805937 0.000000\n0.000000 0.000000 4.805937\nSm Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Ga"
],
"chemical_system": "Ga-Sm",
"density": 7.79091299545298,
"density_atomic": 0.036035103272250686,
"volume": 111.0028732200208,
"volume_molar": 16.711873182384995,
"formula_full": "Sm3 Ga1",
"formula_reduced": "Sm3Ga",
"formula_anonymous": "AB3",
"energy": -18.14010378,
"energy_per_atom": -4.535025945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.14010378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0400417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.772000Z",
"spacegroup": 221
}
]
}