# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1255598f-440c-4846-a4f8-9a549838d322/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 Li6PS5I / Cc (9) / materials id 950995](https://mdr.nims.go.jp/datasets/f64a410d-9047-434f-8d4d-7d1abb015b42) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"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, 1 ]primitive_cell: lattice: - [ 6.197287215000000, -3.582969300000000, 0.010357370000000 ] # a - [ 6.197287215000000, 3.582969300000000, 0.010357370000000 ] # b - [ -4.039810840000000, 0.000000000000000, 11.450916990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.048383120000000, 0.919143260000000, 0.650657440000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.919143260000000, 0.048383120000000, 0.150657440000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.526477740000000, 0.435483600000000, 0.146746330000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.435483600000000, 0.526477740000000, 0.646746330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.278983000000000, 0.301681080000000, 0.881399130000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.301681080000000, 0.278983000000000, 0.381399130000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.956411920000000, 0.458722820000000, 0.553126040000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.458722820000000, 0.956411920000000, 0.053126040000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.674675110000000, 0.314157370000000, 0.892619600000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.314157370000000, 0.674675110000000, 0.392619600000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.803101800000000, 0.825692340000000, 0.382557500000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.825692340000000, 0.803101800000000, 0.882557500000000 ] mass: 6.941000 - symbol: P # 13 coordinates: [ 0.990534070000000, 0.501962930000000, 0.121029870000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.501962930000000, 0.990534070000000, 0.621029870000000 ] mass: 30.973762 - symbol: S # 15 coordinates: [ 0.203966500000000, 0.168127120000000, 0.674514940000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.168127120000000, 0.203966500000000, 0.174514940000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.697538490000000, 0.675439330000000, 0.179681470000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.675439330000000, 0.697538490000000, 0.679681470000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.932291520000000, 0.455930180000000, 0.942179210000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.455930180000000, 0.932291520000000, 0.442179210000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.617068910000000, 0.129206030000000, 0.998577020000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.129206030000000, 0.617068910000000, 0.498577020000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.680687850000000, 0.163144750000000, 0.684861520000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.163144750000000, 0.680687850000000, 0.184861520000000 ] mass: 32.065000 - symbol: I # 25 coordinates: [ 0.257887680000000, 0.723301380000000, 0.864449900000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.723301380000000, 0.257887680000000, 0.364449900000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.080632920310422, -0.139549060607357, 0.028446782542863 ] # a* - [ 0.080632920310422, 0.139549060607357, 0.028446782542863 ] # b* - [ -0.000145865172294, 0.000000000000000, 0.087277790343652 ] # c*unit_cell: lattice: - [ 12.394574430000000, 0.000000000000000, 0.020714740000000 ] # a - [ 0.000000000000000, 7.165938600000000, 0.000000000000000 ] # b - [ -4.039810840000000, 0.000000000000000, 11.450916990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.983763190000000, 0.935380070000000, 0.650657440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.983763190000000, 0.064619930000000, 0.150657440000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.980980670000000, 0.454502930000000, 0.146746330000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.980980670000000, 0.545497070000000, 0.646746330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.790332040000000, 0.511349040000000, 0.881399130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.790332040000000, 0.488650960000000, 0.381399130000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.207567370000000, 0.251155450000000, 0.553126040000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.207567370000000, 0.748844550000000, 0.053126040000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.994416240000000, 0.319741130000000, 0.892619600000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.994416240000000, 0.680258870000000, 0.392619600000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.314397070000000, 0.511295270000000, 0.382557500000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.314397070000000, 0.488704730000000, 0.882557500000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.483763190000000, 0.435380070000000, 0.650657440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.483763190000000, 0.564619930000000, 0.150657440000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.480980670000000, 0.954502930000000, 0.146746330000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.480980670000000, 0.045497070000000, 0.646746330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.290332040000000, 0.011349040000000, 0.881399130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.290332040000000, 0.988650960000000, 0.381399130000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.707567370000000, 0.751155450000000, 0.553126040000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.707567370000000, 0.248844550000000, 0.053126040000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.494416240000000, 0.819741130000000, 0.892619600000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.494416240000000, 0.180258870000000, 0.392619600000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.814397070000000, 0.011295270000000, 0.382557500000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.814397070000000, 0.988704730000000, 0.882557500000000 ] mass: 6.941000 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.746248500000000, 0.755714430000000, 0.121029870000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.746248500000000, 0.244285570000000, 0.621029870000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.246248500000000, 0.255714430000000, 0.121029870000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.246248500000000, 0.744285570000000, 0.621029870000000 ] mass: 30.973762 reduced_to: 26 - symbol: S # 29 coordinates: [ 0.686046810000000, 0.482080310000000, 0.674514940000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.686046810000000, 0.517919690000000, 0.174514940000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.186488910000000, 0.488950420000000, 0.179681470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.186488910000000, 0.511049580000000, 0.679681470000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.194110850000000, 0.261819330000000, 0.942179210000000 ] mass: 32.065000 reduced_to: 33 - 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symbol: S # 43 coordinates: [ 0.694110850000000, 0.761819330000000, 0.942179210000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 44 coordinates: [ 0.694110850000000, 0.238180670000000, 0.442179210000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 45 coordinates: [ 0.373137470000000, 0.756068560000000, 0.998577020000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 46 coordinates: [ 0.373137470000000, 0.243931440000000, 0.498577020000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 47 coordinates: [ 0.421916300000000, 0.741228450000000, 0.684861520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.421916300000000, 0.258771550000000, 0.184861520000000 ] mass: 32.065000 reduced_to: 38 - symbol: I # 49 coordinates: [ 0.990594530000000, 0.732706850000000, 0.864449900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.990594530000000, 0.267293150000000, 0.364449900000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.490594530000000, 0.232706850000000, 0.864449900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.490594530000000, 0.767293150000000, 0.364449900000000 ] mass: 126.904470 reduced_to: 50supercell: lattice: - [ 12.394574430000000, 0.000000000000000, 0.020714740000000 ] # a - [ 0.000000000000000, 14.331877199999999, 0.000000000000000 ] # b - [ -4.039810840000000, 0.000000000000000, 11.450916990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.983763190000000, 0.467690035000000, 0.650657440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.983763190000000, 0.967690035000000, 0.650657440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.983763190000000, 0.032309965000000, 0.150657440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.983763190000000, 0.532309965000000, 0.150657440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.980980670000000, 0.227251465000000, 0.146746330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.980980670000000, 0.727251465000000, 0.146746330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.980980670000000, 0.272748535000000, 0.646746330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.980980670000000, 0.772748535000000, 0.646746330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.790332040000000, 0.255674520000000, 0.881399130000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.790332040000000, 0.755674520000000, 0.881399130000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.790332040000000, 0.244325480000000, 0.381399130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.790332040000000, 0.744325480000000, 0.381399130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.207567370000000, 0.125577725000000, 0.553126040000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.207567370000000, 0.625577725000000, 0.553126040000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.207567370000000, 0.374422275000000, 0.053126040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.207567370000000, 0.874422275000000, 0.053126040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.994416240000000, 0.159870565000000, 0.892619600000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.994416240000000, 0.659870565000000, 0.892619600000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.994416240000000, 0.340129435000000, 0.392619600000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.994416240000000, 0.840129435000000, 0.392619600000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.314397070000000, 0.255647635000000, 0.382557500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.314397070000000, 0.755647635000000, 0.382557500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.314397070000000, 0.244352365000000, 0.882557500000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.314397070000000, 0.744352365000000, 0.882557500000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.483763190000000, 0.217690035000000, 0.650657440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.483763190000000, 0.717690035000000, 0.650657440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.483763190000000, 0.282309965000000, 0.150657440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.483763190000000, 0.782309965000000, 0.150657440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 29 coordinates: [ 0.480980670000000, 0.477251465000000, 0.146746330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.480980670000000, 0.977251465000000, 0.146746330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.480980670000000, 0.022748535000000, 0.646746330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.480980670000000, 0.522748535000000, 0.646746330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 33 coordinates: [ 0.290332040000000, 0.005674520000000, 0.881399130000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.290332040000000, 0.505674520000000, 0.881399130000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.290332040000000, 0.494325480000000, 0.381399130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.290332040000000, 0.994325480000000, 0.381399130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 37 coordinates: [ 0.707567370000000, 0.375577725000000, 0.553126040000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.707567370000000, 0.875577725000000, 0.553126040000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.707567370000000, 0.124422275000000, 0.053126040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 40 coordinates: [ 0.707567370000000, 0.624422275000000, 0.053126040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 41 coordinates: [ 0.494416240000000, 0.409870565000000, 0.892619600000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.494416240000000, 0.909870565000000, 0.892619600000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.494416240000000, 0.090129435000000, 0.392619600000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.494416240000000, 0.590129435000000, 0.392619600000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 45 coordinates: [ 0.814397070000000, 0.005647635000000, 0.382557500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.814397070000000, 0.505647635000000, 0.382557500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.814397070000000, 0.494352365000000, 0.882557500000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.814397070000000, 0.994352365000000, 0.882557500000000 ] mass: 6.941000 reduced_to: 23 - symbol: P # 49 coordinates: [ 0.746248500000000, 0.377857215000000, 0.121029870000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.746248500000000, 0.877857215000000, 0.121029870000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.746248500000000, 0.122142785000000, 0.621029870000000 ] mass: 30.973762 reduced_to: 51 - 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