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=-band_gap&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12160",
"results": [
{
"id": "mp-1219931",
"created_at": "2022-09-04T14:43:41.079386Z",
"structure_string": "Pr2 Al1 Zn1\n1.0\n3.704465 0.000000 0.000000\n0.000000 3.704465 0.000000\n0.000000 0.000000 7.600047\nPr Al Zn\n2 1 1\ndirect\n0.500000 0.500000 0.254116 Pr\n0.500000 0.500000 0.745884 Pr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Zn"
],
"chemical_system": "Al-Pr-Zn",
"density": 5.957888715578818,
"density_atomic": 0.038352415477282555,
"volume": 104.295908099174,
"volume_molar": 15.702115981631248,
"formula_full": "Pr2 Al1 Zn1",
"formula_reduced": "Pr2AlZn",
"formula_anonymous": "ABC2",
"energy": -15.8790481,
"energy_per_atom": -3.969762025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.8790481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.146000Z",
"spacegroup": 123
},
{
"id": "mp-1217051",
"created_at": "2022-09-04T14:43:40.834044Z",
"structure_string": "Tm4 Fe34 C3\n1.0\n4.305205 2.470163 4.124735\n-4.276318 2.429260 4.119264\n-0.041808 -9.836648 8.266485\nTm Fe C\n4 34 3\ndirect\n0.663569 0.655053 0.327940 Tm\n0.661233 0.660790 0.826610 Tm\n0.336431 0.344947 0.172060 Tm\n0.338767 0.339210 0.673390 Tm\n0.341963 0.345428 0.426276 Fe\n0.343912 0.342918 0.923913 Fe\n0.342573 0.850560 0.172260 Fe\n0.344288 0.848934 0.673133 Fe\n0.852272 0.344842 0.172763 Fe\n0.848079 0.344851 0.673007 Fe\n0.658037 0.654572 0.073724 Fe\n0.656088 0.657082 0.576087 Fe\n0.657427 0.149440 0.327740 Fe\n0.655712 0.151066 0.826867 Fe\n0.147728 0.655158 0.327237 Fe\n0.151921 0.655149 0.826993 Fe\n0.901697 0.903764 0.452525 Fe\n0.905316 0.904253 0.950400 Fe\n0.098303 0.096236 0.047475 Fe\n0.094684 0.095747 0.549600 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.998791 0.499952 0.500466 Fe\n0.001209 0.500048 0.999534 Fe\n0.500584 0.997478 0.998929 Fe\n0.499416 0.002522 0.501071 Fe\n0.284383 0.715664 0.500220 Fe\n0.284202 0.715827 0.999890 Fe\n0.715880 0.999322 0.141853 Fe\n0.707487 0.000167 0.647399 Fe\n0.001340 0.291845 0.354366 Fe\n0.999236 0.292966 0.852989 Fe\n0.284120 0.000678 0.358147 Fe\n0.292513 0.999833 0.852601 Fe\n0.998660 0.708155 0.145634 Fe\n0.000764 0.707034 0.647011 Fe\n0.715617 0.284336 0.999780 Fe\n0.715798 0.284173 0.500110 Fe\n0.498970 0.499106 0.999484 C\n0.501030 0.500894 0.500516 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tm",
"density": 8.3087378738647,
"density_atomic": 0.07858620123774354,
"volume": 521.7200902225114,
"volume_molar": 7.6631020015606435,
"formula_full": "Tm4 Fe34 C3",
"formula_reduced": "Tm4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -335.96362348,
"energy_per_atom": -8.19423471902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.96362348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 73.3904484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.138000Z",
"spacegroup": 2
},
{
"id": "mp-1235345",
"created_at": "2022-09-04T14:43:40.846566Z",
"structure_string": "K4 Li1 Mn4 O8\n1.0\n3.018955 -0.000062 0.005045\n0.000038 6.448681 -0.040008\n-0.005697 -0.060816 13.841291\nK Li Mn O\n4 1 4 8\ndirect\n0.249308 0.410634 0.154977 K\n0.249570 0.047112 0.680662 K\n0.751313 0.563757 0.842076 K\n0.750352 0.933462 0.323923 K\n0.249628 0.199563 0.488345 Li\n0.249847 0.911643 0.092601 Mn\n0.750918 0.059728 0.913903 Mn\n0.750258 0.462980 0.397408 Mn\n0.248991 0.565686 0.588557 Mn\n0.749523 0.748265 0.143487 O\n0.251272 0.222731 0.862864 O\n0.250585 0.276390 0.352400 O\n0.748608 0.710046 0.657100 O\n0.749946 0.110783 0.071956 O\n0.250800 0.861430 0.935950 O\n0.749281 0.319437 0.546255 O\n0.250016 0.658850 0.427129 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"K",
"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 3.1495371350015087,
"density_atomic": 0.06308939002663201,
"volume": 269.458937435023,
"volume_molar": 9.545409707492599,
"formula_full": "K4 Li1 Mn4 O8",
"formula_reduced": "K4LiMn4O8",
"formula_anonymous": "AB4C4D8",
"energy": -113.62755401,
"energy_per_atom": -6.683973765294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.45955401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9856167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.526000Z",
"spacegroup": 6
},
{
"id": "mp-1214629",
"created_at": "2022-09-04T14:43:40.866470Z",
"structure_string": "Ba2 Zn2 Cr7 Ga2 Sn2 O22\n1.0\n2.984635 -5.169539 0.000000\n2.984635 5.169539 0.000000\n0.000000 0.000000 14.489932\nBa Zn Cr Ga Sn O\n2 2 7 2 2 22\ndirect\n0.333333 0.666667 0.574976 Ba\n0.666667 0.333333 0.425024 Ba\n0.333333 0.666667 0.044458 Zn\n0.666667 0.333333 0.955542 Zn\n0.831480 0.168520 0.170056 Cr\n0.168520 0.831480 0.829944 Cr\n0.831480 0.662960 0.170056 Cr\n0.168520 0.337040 0.829944 Cr\n0.337040 0.168520 0.170056 Cr\n0.662960 0.831480 0.829944 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.372968 Ga\n0.000000 0.000000 0.627032 Ga\n0.333333 0.666667 0.318207 Sn\n0.666667 0.333333 0.681793 Sn\n0.173082 0.826918 0.407620 O\n0.826918 0.173082 0.592380 O\n0.173082 0.346163 0.407620 O\n0.826918 0.653837 0.592380 O\n0.653837 0.826918 0.407620 O\n0.346163 0.173082 0.592380 O\n0.507016 0.492984 0.242578 O\n0.492984 0.507016 0.757422 O\n0.507016 0.014031 0.242578 O\n0.492984 0.985969 0.757422 O\n0.985969 0.492984 0.242578 O\n0.014031 0.507016 0.757422 O\n0.150288 0.849712 0.088245 O\n0.849712 0.150288 0.911755 O\n0.150288 0.300577 0.088245 O\n0.849712 0.699423 0.911755 O\n0.699423 0.849712 0.088245 O\n0.300577 0.150288 0.911755 O\n0.333333 0.666667 0.904078 O\n0.666667 0.333333 0.095922 O\n0.000000 0.000000 0.240690 O\n0.000000 0.000000 0.759310 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Ba",
"Zn",
"Cr",
"Ga",
"Sn",
"O"
],
"chemical_system": "Ba-Cr-Ga-O-Sn-Zn",
"density": 5.564264493416971,
"density_atomic": 0.08274892059967125,
"volume": 447.13574185458316,
"volume_molar": 7.277606422365738,
"formula_full": "Ba2 Zn2 Cr7 Ga2 Sn2 O22",
"formula_reduced": "Ba2Zn2Cr7Ga2(SnO11)2",
"formula_anonymous": "A2B2C2D2E7F22",
"energy": -285.29888500000004,
"energy_per_atom": -7.710780675675677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.191885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9991756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.815000Z",
"spacegroup": 164
},
{
"id": "mp-1096308",
"created_at": "2022-09-04T14:43:40.868940Z",
"structure_string": "Al1 Fe1 Ru2\n1.0\n-4.664196 4.807408 6.791077\n4.664196 -4.807408 6.791077\n4.664196 4.807408 -6.791077\nAl Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.255098 0.255098 Ru\n0.000000 0.744902 0.744902 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Ru"
],
"chemical_system": "Al-Fe-Ru",
"density": 0.7768846572416486,
"density_atomic": 0.00656709911948989,
"volume": 609.0969432955211,
"volume_molar": 91.70168822528416,
"formula_full": "Al1 Fe1 Ru2",
"formula_reduced": "AlFeRu2",
"formula_anonymous": "ABC2",
"energy": -17.92091202,
"energy_per_atom": -4.480228005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.92091202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3203996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.800000Z",
"spacegroup": 71
},
{
"id": "mp-1019110",
"created_at": "2022-09-04T14:43:40.875662Z",
"structure_string": "Sm2 Pb2 Au2\n1.0\n2.444963 -4.234799 0.000000\n2.444963 4.234799 0.000000\n0.000000 0.000000 7.509119\nSm Pb Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Pb",
"Au"
],
"chemical_system": "Au-Pb-Sm",
"density": 11.843426708986364,
"density_atomic": 0.03858577031332853,
"volume": 155.4977379297633,
"volume_molar": 15.607154427910427,
"formula_full": "Sm2 Pb2 Au2",
"formula_reduced": "SmPbAu",
"formula_anonymous": "ABC",
"energy": -26.73626208,
"energy_per_atom": -4.45604368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.73626208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.048000Z",
"spacegroup": 194
},
{
"id": "mp-1100357",
"created_at": "2022-09-04T14:43:40.851384Z",
"structure_string": "Ca5 Sn5 S15\n1.0\n3.377523 6.090544 0.000000\n-3.377523 6.090544 0.000000\n0.000000 0.933786 15.317349\nCa Sn S\n5 5 15\ndirect\n0.000000 0.000000 0.000000 Ca\n0.662883 0.662883 0.136220 Ca\n0.337117 0.337117 0.863780 Ca\n0.737266 0.737266 0.618621 Ca\n0.262734 0.262734 0.381379 Ca\n0.960254 0.960254 0.290912 Sn\n0.039746 0.039746 0.709088 Sn\n0.688550 0.688550 0.886131 Sn\n0.311450 0.311450 0.113869 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.912922 0.912922 0.843437 S\n0.426531 0.943331 0.768861 S\n0.943331 0.426531 0.768861 S\n0.087078 0.087078 0.156563 S\n0.573469 0.056669 0.231139 S\n0.056669 0.573469 0.231139 S\n0.812415 0.812415 0.434176 S\n0.311857 0.811902 0.377610 S\n0.811902 0.311857 0.377610 S\n0.187585 0.187585 0.565824 S\n0.688143 0.188098 0.622390 S\n0.188098 0.688143 0.622390 S\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3594046945967184,
"density_atomic": 0.039670895604133574,
"volume": 630.1849156487176,
"volume_molar": 15.180249067461215,
"formula_full": "Ca5 Sn5 S15",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -120.44701209,
"energy_per_atom": -4.8178804836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.90201209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.457000Z",
"spacegroup": 12
},
{
"id": "mp-1219585",
"created_at": "2022-09-04T14:43:40.858632Z",
"structure_string": "Rb1 I4 N3\n1.0\n-3.067465 3.067465 7.501923\n3.067465 -3.067465 7.501923\n3.067465 3.067465 -7.501923\nRb I N\n1 4 3\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 I\n0.243834 0.243834 0.000000 I\n0.500000 0.000000 0.500000 I\n0.756166 0.756166 0.000000 I\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"I",
"N"
],
"chemical_system": "I-N-Rb",
"density": 3.7351094882462497,
"density_atomic": 0.028333365317511305,
"volume": 282.35262244176965,
"volume_molar": 21.254590453743397,
"formula_full": "Rb1 I4 N3",
"formula_reduced": "RbI4N3",
"formula_anonymous": "AB3C4",
"energy": -20.29554693,
"energy_per_atom": -2.53694336625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.69654693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.578000Z",
"spacegroup": 139
},
{
"id": "mp-1179646",
"created_at": "2022-09-04T14:43:40.859206Z",
"structure_string": "Sn1 Mo6 S8\n1.0\n8.759826 3.707989 0.051543\n-4.846191 0.113581 3.884682\n-7.470740 -7.188632 7.392344\nSn Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.299282 0.697570 0.039554 Mo\n0.405216 0.740848 0.315315 Mo\n0.357050 0.430381 0.864278 Mo\n0.700718 0.302430 0.960446 Mo\n0.594784 0.259152 0.684685 Mo\n0.642950 0.569619 0.135722 Mo\n0.093180 0.356334 0.201606 S\n0.443399 0.149447 0.317413 S\n0.995221 0.497225 0.418105 S\n0.906820 0.643666 0.798394 S\n0.556601 0.850553 0.682587 S\n0.004779 0.502775 0.581895 S\n0.339960 0.903951 0.796581 S\n0.660040 0.096049 0.203419 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sn",
"Mo",
"S"
],
"chemical_system": "Mo-S-Sn",
"density": 5.658456033994164,
"density_atomic": 0.0537550118303661,
"volume": 279.04374846638075,
"volume_molar": 11.202938209750526,
"formula_full": "Sn1 Mo6 S8",
"formula_reduced": "Sn(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -108.23110393,
"energy_per_atom": -7.215406928666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.20710393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.642000Z",
"spacegroup": 2
},
{
"id": "mp-4433",
"created_at": "2022-09-04T14:43:40.859791Z",
"structure_string": "Ce1 Si2 Ir2\n1.0\n-2.052194 2.052194 5.071532\n2.052194 -2.052194 5.071532\n2.052194 2.052194 -5.071532\nCe Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.621768 0.621768 0.000000 Si\n0.378232 0.378232 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ir"
],
"chemical_system": "Ce-Ir-Si",
"density": 11.287054971948724,
"density_atomic": 0.05852400191350306,
"volume": 85.43503240584725,
"volume_molar": 10.290035819663473,
"formula_full": "Ce1 Si2 Ir2",
"formula_reduced": "Ce(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -39.72896853,
"energy_per_atom": -7.945793706000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.72896853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.460145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.080000Z",
"spacegroup": 139
},
{
"id": "mp-865866",
"created_at": "2022-09-04T14:43:40.864126Z",
"structure_string": "Li1 Zr1 Pt2\n1.0\n0.000000 3.221964 3.221964\n3.221964 0.000000 3.221964\n3.221964 3.221964 0.000000\nLi Zr Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zr",
"Pt"
],
"chemical_system": "Li-Pt-Zr",
"density": 12.121967757265553,
"density_atomic": 0.05979542332601891,
"volume": 66.89475176371018,
"volume_molar": 10.071240280658023,
"formula_full": "Li1 Zr1 Pt2",
"formula_reduced": "LiZrPt2",
"formula_anonymous": "ABC2",
"energy": -26.09185738,
"energy_per_atom": -6.522964345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.09185738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.182000Z",
"spacegroup": 225
},
{
"id": "mp-766059",
"created_at": "2022-09-04T14:43:40.878933Z",
"structure_string": "Na6 Mn16 O32\n1.0\n0.002040 -4.361343 -4.361161\n0.000175 8.749646 -8.749279\n8.432086 -0.001840 -0.002102\nNa Mn O\n6 16 32\ndirect\n0.750141 0.000011 0.121490 Na\n0.749907 0.749156 0.373207 Na\n0.749903 0.250813 0.373159 Na\n0.250066 0.750836 0.626809 Na\n0.250071 0.249170 0.626845 Na\n0.249868 0.499973 0.878522 Na\n0.499809 0.249877 0.000113 Mn\n0.499858 0.750130 0.999975 Mn\n0.000129 0.750128 0.000000 Mn\n0.000118 0.249854 0.000122 Mn\n0.249992 0.623174 0.247929 Mn\n0.250069 0.377109 0.247735 Mn\n0.249948 0.875553 0.247716 Mn\n0.249950 0.124366 0.247732 Mn\n0.001633 0.999998 0.502541 Mn\n0.498223 0.000001 0.502554 Mn\n0.501766 0.499980 0.496966 Mn\n0.998473 0.499981 0.497007 Mn\n0.750054 0.624384 0.752740 Mn\n0.749981 0.877501 0.752144 Mn\n0.750097 0.375512 0.752744 Mn\n0.750038 0.122620 0.752109 Mn\n0.250288 0.855856 0.016799 O\n0.250302 0.647404 0.014112 O\n0.250289 0.144116 0.016823 O\n0.250326 0.352601 0.014191 O\n0.459697 0.747104 0.228940 O\n0.040303 0.747128 0.228918 O\n0.459696 0.252872 0.228933 O\n0.040277 0.252863 0.228904 O\n0.038721 0.500050 0.263259 O\n0.461332 0.500043 0.263288 O\n0.033709 0.999960 0.272781 O\n0.466267 0.999955 0.272765 O\n0.249455 0.393688 0.476010 O\n0.249642 0.893154 0.478665 O\n0.249470 0.606303 0.476031 O\n0.249645 0.106832 0.478668 O\n0.750616 0.606842 0.521286 O\n0.750300 0.893704 0.523974 O\n0.750609 0.393119 0.521290 O\n0.750318 0.106284 0.523972 O\n0.538691 0.999960 0.736682 O\n0.961221 0.999950 0.736682 O\n0.533681 0.499938 0.727240 O\n0.966386 0.499927 0.727219 O\n0.540273 0.752962 0.771051 O\n0.959681 0.752936 0.771072 O\n0.540313 0.247152 0.771072 O\n0.959678 0.247158 0.771104 O\n0.749694 0.355866 0.983202 O\n0.749688 0.644157 0.983195 O\n0.749678 0.852613 0.985878 O\n0.749661 0.147378 0.985835 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.945287343574923,
"density_atomic": 0.08391434884819544,
"volume": 643.5133054263252,
"volume_molar": 7.176532789278153,
"formula_full": "Na6 Mn16 O32",
"formula_reduced": "Na3Mn8O16",
"formula_anonymous": "A3B8C16",
"energy": -414.28513373,
"energy_per_atom": -7.671946920925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.61313373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9989067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.230000Z",
"spacegroup": 59
}
]
}