# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a21bb87d-c0c3-42ad-853c-3d20bf21876b/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Li15Cr2N9 / Pna2_1 (33) / materials id 530262](https://mdr.nims.go.jp/datasets/28ae0b7b-5924-477b-b0ae-eccc77d9a024) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.256238290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.084804460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.079137110000000 ] # c points: - symbol: Cr # 1 coordinates: [ 0.504100700000000, 0.081011980000000, 0.078106110000000 ] mass: 51.996100 - symbol: Cr # 2 coordinates: [ 0.504049120000000, 0.578116030000000, 0.918545340000000 ] mass: 51.996100 - symbol: Cr # 3 coordinates: [ 0.495899300000000, 0.918988020000000, 0.578106110000000 ] mass: 51.996100 - symbol: Cr # 4 coordinates: [ 0.495950880000000, 0.421883970000000, 0.418545340000000 ] mass: 51.996100 - symbol: Cr # 5 coordinates: [ 0.995899300000000, 0.581011980000000, 0.578106110000000 ] mass: 51.996100 - symbol: Cr # 6 coordinates: [ 0.995950880000000, 0.078116030000000, 0.418545340000000 ] mass: 51.996100 - symbol: Cr # 7 coordinates: [ 0.004100700000000, 0.418988020000000, 0.078106110000000 ] mass: 51.996100 - symbol: Cr # 8 coordinates: [ 0.004049120000000, 0.921883970000000, 0.918545340000000 ] mass: 51.996100 - symbol: Li # 9 coordinates: [ 0.748796280000000, 0.742869980000000, 0.749139350000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.742590510000000, 0.089438180000000, 0.778922170000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.742733040000000, 0.279950530000000, 0.909796820000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.742464870000000, 0.215895390000000, 0.587713760000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.742777310000000, 0.412635590000000, 0.715658200000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.712866700000000, 0.062810650000000, 0.404749840000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.732397860000000, 0.599218440000000, 0.562677770000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.719806040000000, 0.901965620000000, 0.928970050000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.739823470000000, 0.426515490000000, 0.102789170000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.517131050000000, 0.773520750000000, 0.083252500000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.515198220000000, 0.595665470000000, 0.234468960000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.514977910000000, 0.918589030000000, 0.267433940000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.514561790000000, 0.740108390000000, 0.406286280000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.500355610000000, 0.229291450000000, 0.270594500000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.499644390000000, 0.770708550000000, 0.770594500000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.501865500000000, 0.399018990000000, 0.099374350000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.498134500000000, 0.600981010000000, 0.599374350000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.485022090000000, 0.081410970000000, 0.767433940000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.485438210000000, 0.259891610000000, 0.906286280000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.482868950000000, 0.226479250000000, 0.583252500000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.484801780000000, 0.404334530000000, 0.734468960000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.280193960000000, 0.098034380000000, 0.428970050000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.287133300000000, 0.937189350000000, 0.904749840000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.260176530000000, 0.573484510000000, 0.602789170000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.267602140000000, 0.400781560000000, 0.062677770000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.257266960000000, 0.720049470000000, 0.409796820000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.257409490000000, 0.910561820000000, 0.278922170000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.257222690000000, 0.587364410000000, 0.215658200000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.257535130000000, 0.784104610000000, 0.087713760000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.248796280000000, 0.757130020000000, 0.749139350000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.251203720000000, 0.257130020000000, 0.249139350000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.242733040000000, 0.220049470000000, 0.909796820000000 ] mass: 6.941000 - symbol: Li # 41 coordinates: [ 0.242777310000000, 0.087364410000000, 0.715658200000000 ] mass: 6.941000 - symbol: Li # 42 coordinates: [ 0.242590510000000, 0.410561820000000, 0.778922170000000 ] mass: 6.941000 - symbol: Li # 43 coordinates: [ 0.242464870000000, 0.284104610000000, 0.587713760000000 ] mass: 6.941000 - symbol: Li # 44 coordinates: [ 0.219806040000000, 0.598034380000000, 0.928970050000000 ] mass: 6.941000 - symbol: Li # 45 coordinates: [ 0.212866700000000, 0.437189350000000, 0.404749840000000 ] mass: 6.941000 - symbol: Li # 46 coordinates: [ 0.239823470000000, 0.073484510000000, 0.102789170000000 ] mass: 6.941000 - symbol: Li # 47 coordinates: [ 0.232397860000000, 0.900781560000000, 0.562677770000000 ] mass: 6.941000 - symbol: Li # 48 coordinates: [ 0.014977910000000, 0.581410970000000, 0.267433940000000 ] mass: 6.941000 - symbol: Li # 49 coordinates: [ 0.014561790000000, 0.759891610000000, 0.406286280000000 ] mass: 6.941000 - symbol: Li # 50 coordinates: [ 0.017131050000000, 0.726479250000000, 0.083252500000000 ] mass: 6.941000 - symbol: Li # 51 coordinates: [ 0.015198220000000, 0.904334530000000, 0.234468960000000 ] mass: 6.941000 - symbol: Li # 52 coordinates: [ 0.001865500000000, 0.100981010000000, 0.099374350000000 ] mass: 6.941000 - symbol: Li # 53 coordinates: [ 0.998134500000000, 0.899018990000000, 0.599374350000000 ] mass: 6.941000 - symbol: Li # 54 coordinates: [ 0.000355610000000, 0.270708550000000, 0.270594500000000 ] mass: 6.941000 - symbol: Li # 55 coordinates: [ 0.999644390000000, 0.729291450000000, 0.770594500000000 ] mass: 6.941000 - symbol: Li # 56 coordinates: [ 0.982868950000000, 0.273520750000000, 0.583252500000000 ] mass: 6.941000 - symbol: Li # 57 coordinates: [ 0.984801780000000, 0.095665470000000, 0.734468960000000 ] mass: 6.941000 - symbol: Li # 58 coordinates: [ 0.985022090000000, 0.418589030000000, 0.767433940000000 ] mass: 6.941000 - symbol: Li # 59 coordinates: [ 0.985438210000000, 0.240108390000000, 0.906286280000000 ] mass: 6.941000 - symbol: Li # 60 coordinates: [ 0.767602140000000, 0.099218440000000, 0.062677770000000 ] mass: 6.941000 - symbol: Li # 61 coordinates: [ 0.780193960000000, 0.401965620000000, 0.428970050000000 ] mass: 6.941000 - symbol: Li # 62 coordinates: [ 0.787133300000000, 0.562810650000000, 0.904749840000000 ] mass: 6.941000 - symbol: Li # 63 coordinates: [ 0.760176530000000, 0.926515490000000, 0.602789170000000 ] mass: 6.941000 - symbol: Li # 64 coordinates: [ 0.757409490000000, 0.589438180000000, 0.278922170000000 ] mass: 6.941000 - symbol: Li # 65 coordinates: [ 0.757535130000000, 0.715895390000000, 0.087713760000000 ] mass: 6.941000 - symbol: Li # 66 coordinates: [ 0.757266960000000, 0.779950530000000, 0.409796820000000 ] mass: 6.941000 - symbol: Li # 67 coordinates: [ 0.757222690000000, 0.912635590000000, 0.215658200000000 ] mass: 6.941000 - symbol: Li # 68 coordinates: [ 0.751203720000000, 0.242869980000000, 0.249139350000000 ] mass: 6.941000 - symbol: N # 69 coordinates: [ 0.642598590000000, 0.752486960000000, 0.247942410000000 ] mass: 14.006700 - symbol: N # 70 coordinates: [ 0.624936060000000, 0.081764210000000, 0.211336390000000 ] mass: 14.006700 - symbol: N # 71 coordinates: [ 0.611610300000000, 0.778220250000000, 0.587841650000000 ] mass: 14.006700 - symbol: N # 72 coordinates: [ 0.612285650000000, 0.411800070000000, 0.278696260000000 ] mass: 14.006700 - symbol: N # 73 coordinates: [ 0.625013510000000, 0.710919090000000, 0.917905060000000 ] mass: 14.006700 - symbol: N # 74 coordinates: [ 0.605688990000000, 0.057693120000000, 0.590449660000000 ] mass: 14.006700 - symbol: N # 75 coordinates: [ 0.608348900000000, 0.089682970000000, 0.935779850000000 ] mass: 14.006700 - symbol: N # 76 coordinates: [ 0.603209660000000, 0.419497640000000, 0.560242200000000 ] mass: 14.006700 - symbol: N # 77 coordinates: [ 0.606507260000000, 0.433612390000000, 0.918227420000000 ] mass: 14.006700 - symbol: N # 78 coordinates: [ 0.393492740000000, 0.566387610000000, 0.418227420000000 ] mass: 14.006700 - symbol: N # 79 coordinates: [ 0.396790340000000, 0.580502360000000, 0.060242200000000 ] mass: 14.006700 - symbol: N # 80 coordinates: [ 0.391651100000000, 0.910317030000000, 0.435779850000000 ] mass: 14.006700 - symbol: N # 81 coordinates: [ 0.394311010000000, 0.942306880000000, 0.090449660000000 ] mass: 14.006700 - symbol: N # 82 coordinates: [ 0.374986490000000, 0.289080910000000, 0.417905060000000 ] mass: 14.006700 - symbol: N # 83 coordinates: [ 0.387714350000000, 0.588199930000000, 0.778696260000000 ] mass: 14.006700 - symbol: N # 84 coordinates: [ 0.388389700000000, 0.221779750000000, 0.087841650000000 ] mass: 14.006700 - symbol: N # 85 coordinates: [ 0.375063940000000, 0.918235790000000, 0.711336390000000 ] mass: 14.006700 - symbol: N # 86 coordinates: [ 0.357401410000000, 0.247513040000000, 0.747942410000000 ] mass: 14.006700 - symbol: N # 87 coordinates: [ 0.142598590000000, 0.747513040000000, 0.247942410000000 ] mass: 14.006700 - symbol: N # 88 coordinates: [ 0.112285650000000, 0.088199930000000, 0.278696260000000 ] mass: 14.006700 - symbol: N # 89 coordinates: [ 0.111610300000000, 0.721779750000000, 0.587841650000000 ] mass: 14.006700 - symbol: N # 90 coordinates: [ 0.124936060000000, 0.418235790000000, 0.211336390000000 ] mass: 14.006700 - symbol: N # 91 coordinates: [ 0.125013510000000, 0.789080910000000, 0.917905060000000 ] mass: 14.006700 - symbol: N # 92 coordinates: [ 0.106507260000000, 0.066387610000000, 0.918227420000000 ] mass: 14.006700 - symbol: N # 93 coordinates: [ 0.103209660000000, 0.080502360000000, 0.560242200000000 ] mass: 14.006700 - symbol: N # 94 coordinates: [ 0.108348900000000, 0.410317030000000, 0.935779850000000 ] mass: 14.006700 - symbol: N # 95 coordinates: [ 0.105688990000000, 0.442306880000000, 0.590449660000000 ] mass: 14.006700 - symbol: N # 96 coordinates: [ 0.896790340000000, 0.919497640000000, 0.060242200000000 ] mass: 14.006700 - symbol: N # 97 coordinates: [ 0.894311010000000, 0.557693120000000, 0.090449660000000 ] mass: 14.006700 - symbol: N # 98 coordinates: [ 0.891651100000000, 0.589682970000000, 0.435779850000000 ] mass: 14.006700 - symbol: N # 99 coordinates: [ 0.893492740000000, 0.933612390000000, 0.418227420000000 ] mass: 14.006700 - symbol: N # 100 coordinates: [ 0.874986490000000, 0.210919090000000, 0.417905060000000 ] mass: 14.006700 - symbol: N # 101 coordinates: [ 0.888389700000000, 0.278220250000000, 0.087841650000000 ] mass: 14.006700 - symbol: N # 102 coordinates: [ 0.875063940000000, 0.581764210000000, 0.711336390000000 ] mass: 14.006700 - symbol: N # 103 coordinates: [ 0.887714350000000, 0.911800070000000, 0.778696260000000 ] mass: 14.006700 - symbol: N # 104 coordinates: [ 0.857401410000000, 0.252486960000000, 0.747942410000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.108035248085645, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099159086719665, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099214842410255 ] # c*unit_cell: lattice: - [ 9.256238290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.084804460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.079137110000000 ] # c points: - symbol: Cr # 1 coordinates: [ 0.504100700000000, 0.081011980000000, 0.078106110000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.504049120000000, 0.578116030000000, 0.918545340000000 ] mass: 51.996100 reduced_to: 2 - symbol: Cr # 3 coordinates: [ 0.495899300000000, 0.918988020000000, 0.578106110000000 ] mass: 51.996100 reduced_to: 3 - symbol: Cr # 4 coordinates: [ 0.495950880000000, 0.421883970000000, 0.418545340000000 ] mass: 51.996100 reduced_to: 4 - symbol: Cr # 5 coordinates: [ 0.995899300000000, 0.581011980000000, 0.578106110000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 6 coordinates: [ 0.995950880000000, 0.078116030000000, 0.418545340000000 ] mass: 51.996100 reduced_to: 6 - symbol: Cr # 7 coordinates: [ 0.004100700000000, 0.418988020000000, 0.078106110000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 8 coordinates: [ 0.004049120000000, 0.921883970000000, 0.918545340000000 ] mass: 51.996100 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.748796280000000, 0.742869980000000, 0.749139350000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.742590510000000, 0.089438180000000, 0.778922170000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.742733040000000, 0.279950530000000, 0.909796820000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.742464870000000, 0.215895390000000, 0.587713760000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.742777310000000, 0.412635590000000, 0.715658200000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.712866700000000, 0.062810650000000, 0.404749840000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.732397860000000, 0.599218440000000, 0.562677770000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.719806040000000, 0.901965620000000, 0.928970050000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.739823470000000, 0.426515490000000, 0.102789170000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.517131050000000, 0.773520750000000, 0.083252500000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.515198220000000, 0.595665470000000, 0.234468960000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.514977910000000, 0.918589030000000, 0.267433940000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.514561790000000, 0.740108390000000, 0.406286280000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500355610000000, 0.229291450000000, 0.270594500000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.499644390000000, 0.770708550000000, 0.770594500000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.501865500000000, 0.399018990000000, 0.099374350000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.498134500000000, 0.600981010000000, 0.599374350000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.485022090000000, 0.081410970000000, 0.767433940000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.485438210000000, 0.259891610000000, 0.906286280000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.482868950000000, 0.226479250000000, 0.583252500000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.484801780000000, 0.404334530000000, 0.734468960000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.280193960000000, 0.098034380000000, 0.428970050000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.287133300000000, 0.937189350000000, 0.904749840000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.260176530000000, 0.573484510000000, 0.602789170000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.267602140000000, 0.400781560000000, 0.062677770000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.257266960000000, 0.720049470000000, 0.409796820000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.257409490000000, 0.910561820000000, 0.278922170000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.257222690000000, 0.587364410000000, 0.215658200000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.257535130000000, 0.784104610000000, 0.087713760000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.248796280000000, 0.757130020000000, 0.749139350000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.251203720000000, 0.257130020000000, 0.249139350000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.242733040000000, 0.220049470000000, 0.909796820000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.242777310000000, 0.087364410000000, 0.715658200000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.242590510000000, 0.410561820000000, 0.778922170000000 ] mass: 6.941000 reduced_to: 42 - symbol: Li # 43 coordinates: [ 0.242464870000000, 0.284104610000000, 0.587713760000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.219806040000000, 0.598034380000000, 0.928970050000000 ] mass: 6.941000 reduced_to: 44 - symbol: Li # 45 coordinates: [ 0.212866700000000, 0.437189350000000, 0.404749840000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.239823470000000, 0.073484510000000, 0.102789170000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.232397860000000, 0.900781560000000, 0.562677770000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.014977910000000, 0.581410970000000, 0.267433940000000 ] mass: 6.941000 reduced_to: 48 - symbol: Li # 49 coordinates: [ 0.014561790000000, 0.759891610000000, 0.406286280000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.017131050000000, 0.726479250000000, 0.083252500000000 ] mass: 6.941000 reduced_to: 50 - symbol: Li # 51 coordinates: [ 0.015198220000000, 0.904334530000000, 0.234468960000000 ] mass: 6.941000 reduced_to: 51 - symbol: Li # 52 coordinates: [ 0.001865500000000, 0.100981010000000, 0.099374350000000 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 53 coordinates: [ 0.998134500000000, 0.899018990000000, 0.599374350000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.000355610000000, 0.270708550000000, 0.270594500000000 ] mass: 6.941000 reduced_to: 54 - symbol: Li # 55 coordinates: [ 0.999644390000000, 0.729291450000000, 0.770594500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.982868950000000, 0.273520750000000, 0.583252500000000 ] mass: 6.941000 reduced_to: 56 - symbol: Li # 57 coordinates: [ 0.984801780000000, 0.095665470000000, 0.734468960000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.985022090000000, 0.418589030000000, 0.767433940000000 ] mass: 6.941000 reduced_to: 58 - symbol: Li # 59 coordinates: [ 0.985438210000000, 0.240108390000000, 0.906286280000000 ] mass: 6.941000 reduced_to: 59 - symbol: Li # 60 coordinates: [ 0.767602140000000, 0.099218440000000, 0.062677770000000 ] mass: 6.941000 reduced_to: 60 - symbol: Li # 61 coordinates: [ 0.780193960000000, 0.401965620000000, 0.428970050000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.787133300000000, 0.562810650000000, 0.904749840000000 ] mass: 6.941000 reduced_to: 62 - symbol: Li # 63 coordinates: [ 0.760176530000000, 0.926515490000000, 0.602789170000000 ] mass: 6.941000 reduced_to: 63 - symbol: Li # 64 coordinates: [ 0.757409490000000, 0.589438180000000, 0.278922170000000 ] mass: 6.941000 reduced_to: 64 - 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