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=-formation_energy&page=34",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&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-1197804",
"created_at": "2022-09-04T14:39:07.588140Z",
"structure_string": "Cu4 P16 S12 Br4\n1.0\n3.943984 -11.178205 0.000000\n3.943984 11.178205 0.000000\n0.000000 0.000000 10.536982\nCu P S Br\n4 16 12 4\ndirect\n0.804968 0.804968 0.500000 Cu\n0.304968 0.304968 0.000000 Cu\n0.195032 0.195032 0.500000 Cu\n0.695032 0.695032 0.000000 Cu\n0.714904 0.285096 0.472004 P\n0.285096 0.714904 0.527996 P\n0.785096 0.214904 0.972004 P\n0.214904 0.785096 0.027996 P\n0.618148 0.381852 0.712455 P\n0.381852 0.618148 0.287545 P\n0.881852 0.118148 0.212455 P\n0.118148 0.881852 0.787545 P\n0.723352 0.560999 0.541153 P\n0.560999 0.723352 0.458847 P\n0.060999 0.223352 0.041153 P\n0.223352 0.060999 0.958847 P\n0.276648 0.439001 0.458847 P\n0.439001 0.276648 0.541153 P\n0.939001 0.776648 0.958847 P\n0.776648 0.939001 0.041153 P\n0.862118 0.548958 0.433394 S\n0.548958 0.862118 0.566606 S\n0.048958 0.362118 0.933394 S\n0.362118 0.048958 0.066606 S\n0.137882 0.451042 0.566606 S\n0.451042 0.137882 0.433394 S\n0.951042 0.637882 0.066606 S\n0.637882 0.951042 0.933394 S\n0.710324 0.289676 0.673960 S\n0.289676 0.710324 0.326040 S\n0.789676 0.210324 0.173960 S\n0.210324 0.789676 0.826040 S\n0.972521 0.027479 0.675139 Br\n0.027479 0.972521 0.324861 Br\n0.527479 0.472521 0.175139 Br\n0.472521 0.527479 0.824861 Br\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"P",
"S",
"Br"
],
"chemical_system": "Br-Cu-P-S",
"density": 2.599009702414009,
"density_atomic": 0.03874797871775756,
"volume": 929.0807208867851,
"volume_molar": 15.54181910717359,
"formula_full": "Cu4 P16 S12 Br4",
"formula_reduced": "CuP4S3Br",
"formula_anonymous": "ABC3D4",
"energy": -175.29947316,
"energy_per_atom": -4.86942981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.12747315999997,
"band_gap": 1.7399999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.159000Z",
"spacegroup": 64
},
{
"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-644492",
"created_at": "2022-09-04T14:39:07.592565Z",
"structure_string": "Lu2 Nb2 O8\n1.0\n5.454317 3.515725 0.000000\n-5.454317 3.515725 0.000000\n0.000000 3.393000 3.791118\nLu Nb O\n2 2 8\ndirect\n0.128706 0.871294 0.750000 Lu\n0.871294 0.128706 0.250000 Lu\n0.607264 0.392736 0.750000 Nb\n0.392736 0.607264 0.250000 Nb\n0.783206 0.720519 0.285187 O\n0.279481 0.216794 0.214813 O\n0.216794 0.279481 0.714813 O\n0.720519 0.783206 0.785187 O\n0.124453 0.549078 0.159108 O\n0.450922 0.875547 0.340892 O\n0.875547 0.450922 0.840892 O\n0.549078 0.124453 0.659108 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Nb",
"O"
],
"chemical_system": "Lu-Nb-O",
"density": 7.580464193268706,
"density_atomic": 0.08253319843834471,
"volume": 145.39603731660097,
"volume_molar": 7.296628355556531,
"formula_full": "Lu2 Nb2 O8",
"formula_reduced": "LuNbO4",
"formula_anonymous": "ABC4",
"energy": -111.81669609,
"energy_per_atom": -9.3180580075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.32069608999998,
"band_gap": 3.3974,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.828000Z",
"spacegroup": 15
},
{
"id": "mp-1190217",
"created_at": "2022-09-04T14:39:07.662289Z",
"structure_string": "Mo16\n1.0\n0.000000 -2.630631 0.000000\n0.108516 0.000000 -7.883749\n13.359265 0.000000 2.839927\nMo\n16\ndirect\n0.680222 0.943152 0.581609 Mo\n0.680222 0.056848 0.918391 Mo\n0.319778 0.056848 0.418391 Mo\n0.319778 0.943152 0.081609 Mo\n0.166498 0.825051 0.748431 Mo\n0.166498 0.174949 0.751569 Mo\n0.833502 0.174949 0.251569 Mo\n0.833502 0.825051 0.248431 Mo\n0.938614 0.717554 0.912488 Mo\n0.938614 0.282446 0.587512 Mo\n0.061386 0.282446 0.087512 Mo\n0.061386 0.717554 0.412488 Mo\n0.612436 0.606780 0.084084 Mo\n0.612436 0.393220 0.415916 Mo\n0.387564 0.393220 0.915916 Mo\n0.387564 0.606780 0.584084 Mo\n",
"nsites": 16,
"nelements": 1,
"elements": [
"Mo"
],
"chemical_system": "Mo",
"density": 9.173278605225205,
"density_atomic": 0.057580545143270156,
"volume": 277.87163112452805,
"volume_molar": 10.458637974016908,
"formula_full": "Mo16",
"formula_reduced": "Mo",
"formula_anonymous": "A",
"energy": -165.8686524,
"energy_per_atom": -10.366790775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.8686524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.650000Z",
"spacegroup": 13
},
{
"id": "mp-1191669",
"created_at": "2022-09-04T14:39:07.599877Z",
"structure_string": "Dy6 Be2 Cr2 S14\n1.0\n4.791992 -8.299973 0.000000\n4.791992 8.299973 0.000000\n0.000000 0.000000 6.016228\nDy Be Cr S\n6 2 2 14\ndirect\n0.756099 0.148846 0.233871 Dy\n0.392746 0.243901 0.233871 Dy\n0.851154 0.607254 0.233871 Dy\n0.243901 0.851154 0.733871 Dy\n0.607254 0.756099 0.733871 Dy\n0.148846 0.392746 0.733871 Dy\n0.666667 0.333333 0.649848 Be\n0.333333 0.666667 0.149848 Be\n0.000000 0.000000 0.040673 Cr\n0.000000 0.000000 0.540673 Cr\n0.862010 0.089451 0.799664 S\n0.227440 0.137990 0.799664 S\n0.910549 0.772560 0.799664 S\n0.137990 0.910549 0.299664 S\n0.772560 0.862010 0.299664 S\n0.089451 0.227440 0.299664 S\n0.897895 0.418519 0.513665 S\n0.520624 0.102105 0.513665 S\n0.581481 0.479376 0.513665 S\n0.102105 0.581481 0.013665 S\n0.479376 0.897895 0.013665 S\n0.418519 0.520624 0.013665 S\n0.666667 0.333333 0.999958 S\n0.333333 0.666667 0.499958 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Be",
"Cr",
"S"
],
"chemical_system": "Be-Cr-Dy-S",
"density": 5.364026455030904,
"density_atomic": 0.050149221494932186,
"volume": 478.5717362018334,
"volume_molar": 12.008443163187618,
"formula_full": "Dy6 Be2 Cr2 S14",
"formula_reduced": "Dy3BeCrS7",
"formula_anonymous": "ABC3D7",
"energy": -157.19925687,
"energy_per_atom": -6.54996903625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.15725687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0056408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.208000Z",
"spacegroup": 173
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}