# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2a02d03-6ca5-488b-b880-992d46d3b2a3/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 Li6Ti2O7 / C2 (5) / materials id 770456](https://mdr.nims.go.jp/datasets/4f3c1e39-1a11-4afd-ab21-5f6c48d78be7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.990300240000000, 0.009699760000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.219484120000000, 0.780515880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.735423000000000, 0.754831800000000, 0.450365620000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.990291220000000, 0.509701480000000, 0.999997890000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.490298520000000, 0.009708780000000, 0.000002110000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.245168200000000, 0.264577000000000, 0.549634380000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.761115660000000, 0.238884340000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101899989811664, -0.173104470090060, 0.038642146127290 ] # a* - [ 0.101899989811664, 0.173104470090060, 0.038642146127289 ] # b* - [ -0.000341268837242, 0.000000000000000, 0.211510831841674 ] # c*unit_cell: lattice: - [ 9.807542840000000, 0.000000000000000, 0.015824290000000 ] # a - 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symbol: Li # 4 coordinates: [ 0.634512060000000, 0.642784335000000, 0.635931900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.634509160000000, 0.366921585000000, 0.135927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.634509160000000, 0.866921585000000, 0.135927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.634509160000000, 0.366921585000000, 0.635927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.634509160000000, 0.866921585000000, 0.635927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.629299880000000, 0.004846715000000, 0.343850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.629299880000000, 0.504846715000000, 0.343850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.629299880000000, 0.004846715000000, 0.843850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.629299880000000, 0.504846715000000, 0.843850085000000 ] mass: 6.941000 reduced_to: 9 - 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symbol: Li # 22 coordinates: [ 0.365487940000000, 0.642784335000000, 0.364068100000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.365487940000000, 0.142784335000000, 0.864068100000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.365487940000000, 0.642784335000000, 0.864068100000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.134512060000000, 0.392784335000000, 0.135931900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.134512060000000, 0.892784335000000, 0.135931900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.134512060000000, 0.392784335000000, 0.635931900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.134512060000000, 0.892784335000000, 0.635931900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.134509160000000, 0.116921585000000, 0.135927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.134509160000000, 0.616921585000000, 0.135927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.134509160000000, 0.116921585000000, 0.635927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 32 coordinates: [ 0.134509160000000, 0.616921585000000, 0.635927790000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 33 coordinates: [ 0.129299880000000, 0.254846715000000, 0.343850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.129299880000000, 0.754846715000000, 0.343850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.129299880000000, 0.254846715000000, 0.843850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 36 coordinates: [ 0.129299880000000, 0.754846715000000, 0.843850085000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 37 coordinates: [ 0.870700120000000, 0.254846715000000, 0.156149915000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.870700120000000, 0.754846715000000, 0.156149915000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.870700120000000, 0.254846715000000, 0.656149915000000 ] mass: 6.941000 reduced_to: 13 - 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symbol: O # 85 coordinates: [ 0.254872600000000, 0.004852200000000, 0.274817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.254872600000000, 0.504852200000000, 0.274817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.254872600000000, 0.004852200000000, 0.774817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.254872600000000, 0.504852200000000, 0.774817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.369442170000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.869442170000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.500000000000000, 0.369442170000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.869442170000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.004849880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.504849880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.004849880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 96 coordinates: [ 0.000000000000000, 0.504849880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.390257940000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 98 coordinates: [ 0.000000000000000, 0.890257940000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.390257940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.890257940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 101 coordinates: [ 0.245127400000000, 0.254852200000000, 0.225182810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.245127400000000, 0.754852200000000, 0.225182810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.245127400000000, 0.254852200000000, 0.725182810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.245127400000000, 0.754852200000000, 0.725182810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.249996350000000, 0.129852565000000, 0.499998945000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 106 coordinates: [ 0.249996350000000, 0.629852565000000, 0.499998945000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 107 coordinates: [ 0.249996350000000, 0.129852565000000, 0.999998945000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 108 coordinates: [ 0.249996350000000, 0.629852565000000, 0.999998945000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 109 coordinates: [ 0.750003650000000, 0.129852565000000, 0.000001055000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 110 coordinates: [ 0.750003650000000, 0.629852565000000, 0.000001055000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 111 coordinates: [ 0.750003650000000, 0.129852565000000, 0.500001055000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 112 coordinates: [ 0.750003650000000, 0.629852565000000, 0.500001055000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 113 coordinates: [ 0.754872600000000, 0.254852200000000, 0.274817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.754872600000000, 0.754852200000000, 0.274817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.754872600000000, 0.254852200000000, 0.774817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.754872600000000, 0.754852200000000, 0.774817190000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.119442170000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.619442170000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.119442170000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 120 coordinates: [ 0.000000000000000, 0.619442170000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89born_effective_charge:- # 1 (Li) - 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