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=-is_theoretical&page=34",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=32",
"results": [
{
"id": "mp-1014478",
"created_at": "2022-09-04T14:39:07.689707Z",
"structure_string": "Cr2 N4\n1.0\n-2.434426 2.497227 4.344169\n2.434426 -2.497227 4.344169\n2.434426 2.497227 -4.344169\nCr N\n2 4\ndirect\n0.250000 0.000000 0.250000 Cr\n0.750000 0.000000 0.750000 Cr\n0.599399 0.919587 0.320188 N\n0.400601 0.080413 0.679812 N\n0.099399 0.279211 0.179812 N\n0.900601 0.720789 0.820188 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.51535534409803,
"density_atomic": 0.056797595093625156,
"volume": 105.63827553102557,
"volume_molar": 10.60280941485833,
"formula_full": "Cr2 N4",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -51.65581817,
"energy_per_atom": -8.609303028333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.21181817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0043939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.700000Z",
"spacegroup": 72
},
{
"id": "mp-676104",
"created_at": "2022-09-04T14:39:07.702041Z",
"structure_string": "Tm4 Cu2 O8\n1.0\n5.834292 0.000000 0.000000\n0.000000 4.671420 0.000000\n0.000000 1.359478 5.885800\nTm Cu O\n4 2 8\ndirect\n0.962582 0.338443 0.304866 Tm\n0.462582 0.661557 0.195134 Tm\n0.537418 0.338443 0.804866 Tm\n0.037418 0.661557 0.695134 Tm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.892443 0.163307 0.694451 O\n0.696129 0.640956 0.499190 O\n0.607557 0.163307 0.194451 O\n0.803871 0.640956 0.999190 O\n0.196129 0.359044 0.000810 O\n0.392443 0.836693 0.805549 O\n0.303871 0.359044 0.500810 O\n0.107557 0.836693 0.305549 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"O"
],
"chemical_system": "Cu-O-Tm",
"density": 9.635496785131037,
"density_atomic": 0.08727411588305661,
"volume": 160.4141142920241,
"volume_molar": 6.900259829694979,
"formula_full": "Tm4 Cu2 O8",
"formula_reduced": "Tm2CuO4",
"formula_anonymous": "AB2C4",
"energy": -106.94152743,
"energy_per_atom": -7.638680530714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.44552743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9968482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.083000Z",
"spacegroup": 14
},
{
"id": "mp-1228355",
"created_at": "2022-09-04T14:39:07.572108Z",
"structure_string": "Ba8 Sn2 Ge4 S16 Br4\n1.0\n9.107169 0.000000 0.000000\n0.000000 9.292780 0.000000\n0.000000 0.000000 12.108653\nBa Sn Ge S Br\n8 2 4 16 4\ndirect\n0.886345 0.741335 0.082040 Ba\n0.602221 0.255450 0.572676 Ba\n0.102221 0.244550 0.427324 Ba\n0.386345 0.758665 0.917960 Ba\n0.102221 0.755450 0.427324 Ba\n0.386345 0.241335 0.917960 Ba\n0.886345 0.258665 0.082040 Ba\n0.602221 0.744550 0.572676 Ba\n0.022795 0.500000 0.732013 Sn\n0.522795 0.000000 0.267987 Sn\n0.693913 0.500000 0.849780 Ge\n0.799028 0.500000 0.339930 Ge\n0.299028 0.000000 0.660070 Ge\n0.193913 0.000000 0.150220 Ge\n0.829872 0.692568 0.806845 S\n0.702155 0.285622 0.312564 S\n0.202155 0.214378 0.687436 S\n0.329872 0.807432 0.193155 S\n0.202155 0.785622 0.687436 S\n0.329872 0.192568 0.193155 S\n0.829872 0.307432 0.806845 S\n0.702155 0.714378 0.312564 S\n0.630729 0.500000 0.027032 S\n0.862397 0.500000 0.526135 S\n0.362397 0.000000 0.473865 S\n0.130729 0.000000 0.972968 S\n0.989688 0.000000 0.249441 S\n0.513821 0.000000 0.750707 S\n0.013821 0.500000 0.249293 S\n0.489688 0.500000 0.750559 S\n0.143780 0.500000 0.973221 Br\n0.357362 0.500000 0.463474 Br\n0.857362 0.000000 0.536526 Br\n0.643780 0.000000 0.026779 Br\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"Sn",
"Ge",
"S",
"Br"
],
"chemical_system": "Ba-Br-Ge-S-Sn",
"density": 3.9849900887377023,
"density_atomic": 0.03317829252536153,
"volume": 1024.7664184047553,
"volume_molar": 18.150845934572033,
"formula_full": "Ba8 Sn2 Ge4 S16 Br4",
"formula_reduced": "Ba4SnGe2(S4Br)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -171.15917185,
"energy_per_atom": -5.034093289705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.97517185000004,
"band_gap": 1.9955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.933000Z",
"spacegroup": 31
},
{
"id": "mp-1176566",
"created_at": "2022-09-04T14:39:07.575763Z",
"structure_string": "Li4 Ti4 Si4 O16\n1.0\n5.731590 0.000000 0.000000\n0.000000 5.731590 0.000000\n0.000000 0.000000 8.169048\nLi Ti Si O\n4 4 4 16\ndirect\n0.000000 0.221078 0.000000 Li\n0.000000 0.778922 0.500000 Li\n0.221078 0.000000 0.250000 Li\n0.778922 0.000000 0.750000 Li\n0.243866 0.500000 0.250000 Ti\n0.500000 0.243866 0.000000 Ti\n0.500000 0.756134 0.500000 Ti\n0.756134 0.500000 0.750000 Ti\n0.248304 0.248304 0.625000 Si\n0.248304 0.751696 0.875000 Si\n0.751696 0.248304 0.375000 Si\n0.751696 0.751696 0.125000 Si\n0.989286 0.257909 0.260904 O\n0.989286 0.742091 0.239096 O\n0.257909 0.989286 0.989096 O\n0.257909 0.010714 0.510904 O\n0.256238 0.513413 0.994489 O\n0.256238 0.486587 0.505511 O\n0.513413 0.256238 0.255511 O\n0.513413 0.743762 0.244489 O\n0.486587 0.256238 0.744489 O\n0.486587 0.743762 0.755511 O\n0.743762 0.486587 0.494489 O\n0.743762 0.513413 0.005511 O\n0.742091 0.010714 0.489096 O\n0.742091 0.989286 0.010904 O\n0.010714 0.257909 0.739096 O\n0.010714 0.742091 0.760904 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 3.635656896975306,
"density_atomic": 0.10433652084674601,
"volume": 268.3624082225974,
"volume_molar": 5.771843560746653,
"formula_full": "Li4 Ti4 Si4 O16",
"formula_reduced": "LiTiSiO4",
"formula_anonymous": "ABCD4",
"energy": -225.38669733,
"energy_per_atom": -8.049524904642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.39469733,
"band_gap": 0.0482999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0013116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.420000Z",
"spacegroup": 95
},
{
"id": "mp-1181786",
"created_at": "2022-09-04T14:39:07.584424Z",
"structure_string": "H20 N8 Cl4\n1.0\n0.000000 9.636749 12.728090\n1.217604 0.000000 12.728090\n1.217604 9.636749 0.000000\nH N Cl\n20 8 4\ndirect\n0.532478 0.874813 0.254969 H\n0.337741 0.254969 0.874813 H\n0.375187 0.717522 0.912259 H\n0.995031 0.912259 0.717522 H\n0.818878 0.758737 0.907631 H\n0.514754 0.907631 0.758737 H\n0.491263 0.431122 0.735246 H\n0.342369 0.735246 0.431122 H\n0.927455 0.664861 0.983704 H\n0.423979 0.983704 0.664861 H\n0.585139 0.322545 0.826021 H\n0.266296 0.826021 0.322545 H\n0.891474 0.809774 0.910825 H\n0.387926 0.910825 0.809774 H\n0.440226 0.358526 0.862074 H\n0.339175 0.862074 0.358526 H\n0.360128 0.338356 0.757973 H\n0.543542 0.757973 0.338356 H\n0.911644 0.889872 0.706458 H\n0.492027 0.706458 0.889872 H\n0.576071 0.806440 0.313372 N\n0.304116 0.313372 0.806440 N\n0.443560 0.673929 0.945884 N\n0.936628 0.945884 0.673929 N\n0.839306 0.782830 0.973651 N\n0.404212 0.973651 0.782830 N\n0.467170 0.410694 0.845788 N\n0.276349 0.845788 0.410694 N\n0.649006 0.215219 0.313467 Cl\n0.822307 0.313467 0.215219 Cl\n0.034781 0.600994 0.427693 Cl\n0.936533 0.427693 0.600994 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N",
"density": 1.523380829934346,
"density_atomic": 0.10713222667319373,
"volume": 298.69630263184786,
"volume_molar": 5.621222434189207,
"formula_full": "H20 N8 Cl4",
"formula_reduced": "H5N2Cl",
"formula_anonymous": "AB2C5",
"energy": -148.24349101,
"energy_per_atom": -4.6326090940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.89949101,
"band_gap": 0.815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.624000Z",
"spacegroup": 43
},
{
"id": "mp-867771",
"created_at": "2022-09-04T14:39:07.039170Z",
"structure_string": "Ta1 Cu1 Rh2\n1.0\n0.000000 3.078183 3.078183\n3.078183 0.000000 3.078183\n3.078183 3.078183 0.000000\nTa Cu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"Rh"
],
"chemical_system": "Cu-Rh-Ta",
"density": 12.818654707261496,
"density_atomic": 0.06857197996845384,
"volume": 58.33286426671912,
"volume_molar": 8.782217988703918,
"formula_full": "Ta1 Cu1 Rh2",
"formula_reduced": "TaCuRh2",
"formula_anonymous": "ABC2",
"energy": -32.45097387,
"energy_per_atom": -8.1127434675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.45097387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.905000Z",
"spacegroup": 225
},
{
"id": "mp-1205447",
"created_at": "2022-09-04T14:39:07.590242Z",
"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 8.04020916087256,
"density_atomic": 0.08807771642686632,
"volume": 181.6577523701503,
"volume_molar": 6.837303468239179,
"formula_full": "Mo8 N8",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -155.55013562,
"energy_per_atom": -9.72188347625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.66213562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.442000Z",
"spacegroup": 12
},
{
"id": "mp-974505",
"created_at": "2022-09-04T14:39:07.591748Z",
"structure_string": "Re1 Te1 O3\n1.0\n4.005481 0.000000 0.000000\n0.000000 4.005481 0.000000\n0.000000 0.000000 4.005481\nRe Te O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Re",
"Te",
"O"
],
"chemical_system": "O-Re-Te",
"density": 9.34888621163804,
"density_atomic": 0.07780472576840192,
"volume": 64.26344866098869,
"volume_molar": 7.740070671190147,
"formula_full": "Re1 Te1 O3",
"formula_reduced": "ReTeO3",
"formula_anonymous": "ABC3",
"energy": -35.00012364,
"energy_per_atom": -7.000024728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.93912364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.104775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.731000Z",
"spacegroup": 221
},
{
"id": "mp-1220017",
"created_at": "2022-09-04T14:39:09.060545Z",
"structure_string": "Nd1 Nb4 O12\n1.0\n3.928255 -3.967743 0.000000\n3.928255 3.967743 0.000000\n0.000000 0.000000 7.957072\nNd Nb O\n1 4 12\ndirect\n0.258148 0.741852 0.000000 Nd\n0.249516 0.247030 0.740936 Nb\n0.752970 0.750484 0.740936 Nb\n0.752970 0.750484 0.259064 Nb\n0.249516 0.247030 0.259064 Nb\n0.210219 0.212859 0.500000 O\n0.787141 0.789781 0.500000 O\n0.012695 0.987305 0.802874 O\n0.012695 0.987305 0.197126 O\n0.282446 0.297347 0.000000 O\n0.702653 0.717554 0.000000 O\n0.489288 0.990369 0.772080 O\n0.009631 0.510712 0.227920 O\n0.489288 0.990369 0.227920 O\n0.009631 0.510712 0.772080 O\n0.493446 0.506554 0.728417 O\n0.493446 0.506554 0.271583 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 4.738819599310692,
"density_atomic": 0.06853658041514228,
"volume": 248.0427225435961,
"volume_molar": 8.786754056771537,
"formula_full": "Nd1 Nb4 O12",
"formula_reduced": "NdNb4O12",
"formula_anonymous": "AB4C12",
"energy": -156.20344398,
"energy_per_atom": -9.18843788117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.95944398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.931000Z",
"spacegroup": 38
},
{
"id": "mp-1206353",
"created_at": "2022-09-04T14:39:09.367208Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.942301 2.942301 5.709244\n2.942301 -2.942301 5.709244\n2.942301 2.942301 -5.709244\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.893003 0.364854 0.000000 Se\n0.364854 0.893003 0.000000 Se\n0.635146 0.635146 0.528149 Se\n0.106997 0.106997 0.471851 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"Ag",
"Se"
],
"chemical_system": "Ag-Ga-Se-Zn",
"density": 5.243174328866135,
"density_atomic": 0.0404647808581087,
"volume": 197.70278821111884,
"volume_molar": 14.88242524064783,
"formula_full": "Zn2 Ga1 Ag1 Se4",
"formula_reduced": "Zn2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -28.86470905,
"energy_per_atom": -3.60808863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.97670905,
"band_gap": 0.6409000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.353000Z",
"spacegroup": 121
},
{
"id": "mp-753727",
"created_at": "2022-09-04T14:39:07.060802Z",
"structure_string": "Y6 I14 O2\n1.0\n4.192693 -7.261958 0.000000\n4.192693 7.261958 0.000000\n0.000000 0.000000 14.890434\nY I O\n6 14 2\ndirect\n0.147008 0.852992 0.758793 Y\n0.147008 0.294017 0.758793 Y\n0.294017 0.147008 0.258793 Y\n0.705983 0.852992 0.758793 Y\n0.852992 0.705983 0.258793 Y\n0.852992 0.147008 0.258793 Y\n0.170490 0.829510 0.127658 I\n0.000903 0.500452 0.373544 I\n0.333333 0.666667 0.641277 I\n0.170490 0.340980 0.127658 I\n0.499548 0.999097 0.373544 I\n0.499548 0.500452 0.373544 I\n0.659020 0.829510 0.127658 I\n0.340980 0.170490 0.627658 I\n0.500452 0.499548 0.873544 I\n0.500452 0.000903 0.873544 I\n0.666667 0.333333 0.141277 I\n0.829510 0.659020 0.627658 I\n0.999097 0.499548 0.873544 I\n0.829510 0.170490 0.627658 I\n0.000000 0.000000 0.296204 O\n0.000000 0.000000 0.796204 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"I",
"O"
],
"chemical_system": "I-O-Y",
"density": 4.289135149831649,
"density_atomic": 0.024262666738531377,
"volume": 906.7428670180739,
"volume_molar": 24.820605355949102,
"formula_full": "Y6 I14 O2",
"formula_reduced": "Y3I7O",
"formula_anonymous": "AB3C7",
"energy": -114.48155815,
"energy_per_atom": -5.203707188636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.80155815,
"band_gap": 2.5815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.985000Z",
"spacegroup": 186
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.24642516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
}
]
}