# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1980d86e-5e00-4455-bd5f-6789d68c0124/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 Li4TiS4 / Cmcm (63) / materials id 756811](https://mdr.nims.go.jp/datasets/ab7215fc-637e-49c2-a08c-ded5d96cffa0) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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: - [ 4.773922700000000, -4.588145340000000, 0.000000000000000 ] # a - [ 4.773922700000000, 4.588145340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.718919570000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.159511120000000, 0.159511120000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.159511120000000, 0.159511120000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.581270090000000, 0.109810850000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.109810850000000, 0.581270090000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.890189150000000, 0.418729910000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.418729910000000, 0.890189150000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.840488880000000, 0.840488880000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.840488880000000, 0.840488880000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ti # 9 coordinates: [ 0.661517800000000, 0.338482200000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.338482200000000, 0.661517800000000, 0.750000000000000 ] mass: 47.867000 - symbol: S # 11 coordinates: [ 0.330533740000000, 0.272392180000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.272392180000000, 0.330533740000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.794927700000000, 0.205072300000000, 0.002580220000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.794927700000000, 0.205072300000000, 0.497419780000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.205072300000000, 0.794927700000000, 0.997419780000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.205072300000000, 0.794927700000000, 0.502580220000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.669466260000000, 0.727607820000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.727607820000000, 0.669466260000000, 0.250000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.104735671568373, -0.108976495500467, 0.000000000000000 ] # a* - [ 0.104735671568373, 0.108976495500467, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129551809800759 ] # c*unit_cell: lattice: - [ 9.547845400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.176290679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.718919570000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.659511120000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.659511120000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.845540470000000, 0.264270380000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.845540470000000, 0.735729620000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.154459530000000, 0.264270380000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.154459530000000, 0.735729620000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.340488880000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.340488880000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.159511120000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.159511120000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.345540470000000, 0.764270380000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.345540470000000, 0.235729620000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.654459530000000, 0.764270380000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.654459530000000, 0.235729620000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.840488880000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.840488880000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.338482200000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.661517800000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.838482200000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.161517800000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: S # 21 coordinates: [ 0.801462960000000, 0.470929220000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.801462960000000, 0.529070780000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.205072300000000, 0.002580220000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.205072300000000, 0.497419780000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.794927700000000, 0.997419780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.794927700000000, 0.502580220000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.198537040000000, 0.529070780000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.198537040000000, 0.470929220000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.301462960000000, 0.970929220000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 30 coordinates: [ 0.301462960000000, 0.029070780000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 31 coordinates: [ 0.500000000000000, 0.705072300000000, 0.002580220000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.705072300000000, 0.497419780000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 33 coordinates: [ 0.500000000000000, 0.294927700000000, 0.997419780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.500000000000000, 0.294927700000000, 0.502580220000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.698537040000000, 0.029070780000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.698537040000000, 0.970929220000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 9.547845400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.352581359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.437839139999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.659511120000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.659511120000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.659511120000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.659511120000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.659511120000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.659511120000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.659511120000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.659511120000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.845540470000000, 0.132135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.845540470000000, 0.632135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.845540470000000, 0.132135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.845540470000000, 0.632135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.845540470000000, 0.367864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.845540470000000, 0.867864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.845540470000000, 0.367864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.845540470000000, 0.867864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.154459530000000, 0.132135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.154459530000000, 0.632135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.154459530000000, 0.132135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.154459530000000, 0.632135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.154459530000000, 0.367864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.154459530000000, 0.867864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.154459530000000, 0.367864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.154459530000000, 0.867864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.340488880000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.340488880000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.340488880000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.340488880000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.340488880000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.340488880000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.340488880000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.340488880000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.159511120000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.159511120000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.159511120000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.159511120000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.159511120000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.159511120000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 39 coordinates: [ 0.159511120000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 40 coordinates: [ 0.159511120000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 41 coordinates: [ 0.345540470000000, 0.382135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.345540470000000, 0.882135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.345540470000000, 0.382135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.345540470000000, 0.882135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.345540470000000, 0.117864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.345540470000000, 0.617864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.345540470000000, 0.117864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.345540470000000, 0.617864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.654459530000000, 0.382135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 50 coordinates: [ 0.654459530000000, 0.882135190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 51 coordinates: [ 0.654459530000000, 0.382135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 52 coordinates: [ 0.654459530000000, 0.882135190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 53 coordinates: [ 0.654459530000000, 0.117864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 54 coordinates: [ 0.654459530000000, 0.617864810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 55 coordinates: [ 0.654459530000000, 0.117864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 56 coordinates: [ 0.654459530000000, 0.617864810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 57 coordinates: [ 0.840488880000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.840488880000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.840488880000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.840488880000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 61 coordinates: [ 0.840488880000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 62 coordinates: [ 0.840488880000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 63 coordinates: [ 0.840488880000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 64 coordinates: [ 0.840488880000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.169241100000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.000000000000000, 0.669241100000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.169241100000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.000000000000000, 0.669241100000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.000000000000000, 0.330758900000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.000000000000000, 0.830758900000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.000000000000000, 0.330758900000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.000000000000000, 0.830758900000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 73 coordinates: [ 0.500000000000000, 0.419241100000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 74 coordinates: [ 0.500000000000000, 0.919241100000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 75 coordinates: [ 0.500000000000000, 0.419241100000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 65 - 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