# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4a5d620-dd78-42b3-b2a0-2dcff19b369c/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 / Pnma (62) / materials id 766540](https://mdr.nims.go.jp/datasets/6d9ffc69-c21b-4757-bd23-78f4eb72c3ba) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.201780260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.734158140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.066091210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.087895880000000, 0.250000000000000, 0.633440850000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.178098300000000, 0.001433390000000, 0.194429930000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.178098300000000, 0.498566610000000, 0.194429930000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.321901700000000, 0.501433390000000, 0.694429930000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.321901700000000, 0.998566610000000, 0.694429930000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.412104120000000, 0.750000000000000, 0.133440850000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.587895880000000, 0.250000000000000, 0.866559150000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.678098300000000, 0.001433390000000, 0.305570070000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.678098300000000, 0.498566610000000, 0.305570070000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.821901700000000, 0.501433390000000, 0.805570070000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.821901700000000, 0.998566610000000, 0.805570070000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.912104120000000, 0.750000000000000, 0.366559150000000 ] mass: 6.941000 - symbol: Ti # 17 coordinates: [ 0.087628350000000, 0.750000000000000, 0.648066180000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.412371650000000, 0.250000000000000, 0.148066180000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.587628350000000, 0.750000000000000, 0.851933820000000 ] mass: 47.867000 - 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[ 0.000000000000000, 7.734158140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.066091210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.087895880000000, 0.250000000000000, 0.633440850000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.178098300000000, 0.001433390000000, 0.194429930000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.178098300000000, 0.498566610000000, 0.194429930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.321901700000000, 0.501433390000000, 0.694429930000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.321901700000000, 0.998566610000000, 0.694429930000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.412104120000000, 0.750000000000000, 0.133440850000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.587895880000000, 0.250000000000000, 0.866559150000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.678098300000000, 0.001433390000000, 0.305570070000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.678098300000000, 0.498566610000000, 0.305570070000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.821901700000000, 0.501433390000000, 0.805570070000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.821901700000000, 0.998566610000000, 0.805570070000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.912104120000000, 0.750000000000000, 0.366559150000000 ] mass: 6.941000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.087628350000000, 0.750000000000000, 0.648066180000000 ] mass: 47.867000 reduced_to: 17 - 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symbol: S # 27 coordinates: [ 0.419800860000000, 0.250000000000000, 0.777112490000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.435858860000000, 0.750000000000000, 0.736843550000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.564141140000000, 0.250000000000000, 0.263156450000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.580199140000000, 0.750000000000000, 0.222887510000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.656928630000000, 0.990897340000000, 0.719911550000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.656928630000000, 0.509102660000000, 0.719911550000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.843071370000000, 0.490897340000000, 0.219911550000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.843071370000000, 0.009102660000000, 0.219911550000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.919800860000000, 0.250000000000000, 0.722887510000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.935858860000000, 0.750000000000000, 0.763156450000000 ] mass: 32.065000 reduced_to: 36supercell: lattice: - [ 14.201780260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.468316280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.132182419999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.087895880000000, 0.125000000000000, 0.316720425000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.087895880000000, 0.625000000000000, 0.316720425000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.087895880000000, 0.125000000000000, 0.816720425000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.087895880000000, 0.625000000000000, 0.816720425000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.178098300000000, 0.000716695000000, 0.097214965000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.178098300000000, 0.500716695000000, 0.097214965000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.178098300000000, 0.000716695000000, 0.597214965000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.178098300000000, 0.500716695000000, 0.597214965000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.178098300000000, 0.249283305000000, 0.097214965000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.178098300000000, 0.749283305000000, 0.097214965000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.178098300000000, 0.249283305000000, 0.597214965000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.178098300000000, 0.749283305000000, 0.597214965000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.321901700000000, 0.250716695000000, 0.347214965000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.321901700000000, 0.750716695000000, 0.347214965000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.321901700000000, 0.250716695000000, 0.847214965000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.321901700000000, 0.750716695000000, 0.847214965000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.321901700000000, 0.499283305000000, 0.347214965000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.321901700000000, 0.999283305000000, 0.347214965000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.321901700000000, 0.499283305000000, 0.847214965000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.321901700000000, 0.999283305000000, 0.847214965000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.412104120000000, 0.375000000000000, 0.066720425000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.412104120000000, 0.875000000000000, 0.066720425000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.412104120000000, 0.375000000000000, 0.566720425000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.412104120000000, 0.875000000000000, 0.566720425000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.587895880000000, 0.125000000000000, 0.433279575000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.587895880000000, 0.625000000000000, 0.433279575000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.587895880000000, 0.125000000000000, 0.933279575000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.587895880000000, 0.625000000000000, 0.933279575000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.678098300000000, 0.000716695000000, 0.152785035000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.678098300000000, 0.500716695000000, 0.152785035000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.678098300000000, 0.000716695000000, 0.652785035000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.678098300000000, 0.500716695000000, 0.652785035000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 49 coordinates: [ 0.678098300000000, 0.249283305000000, 0.152785035000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.678098300000000, 0.749283305000000, 0.152785035000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.678098300000000, 0.249283305000000, 0.652785035000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.678098300000000, 0.749283305000000, 0.652785035000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.821901700000000, 0.250716695000000, 0.402785035000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.821901700000000, 0.750716695000000, 0.402785035000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.821901700000000, 0.250716695000000, 0.902785035000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.821901700000000, 0.750716695000000, 0.902785035000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 57 coordinates: [ 0.821901700000000, 0.499283305000000, 0.402785035000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.821901700000000, 0.999283305000000, 0.402785035000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 59 coordinates: [ 0.821901700000000, 0.499283305000000, 0.902785035000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 60 coordinates: [ 0.821901700000000, 0.999283305000000, 0.902785035000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 61 coordinates: [ 0.912104120000000, 0.375000000000000, 0.183279575000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.912104120000000, 0.875000000000000, 0.183279575000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.912104120000000, 0.375000000000000, 0.683279575000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.912104120000000, 0.875000000000000, 0.683279575000000 ] mass: 6.941000 reduced_to: 61 - symbol: Ti # 65 coordinates: [ 0.087628350000000, 0.375000000000000, 0.324033090000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.087628350000000, 0.875000000000000, 0.324033090000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.087628350000000, 0.375000000000000, 0.824033090000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.087628350000000, 0.875000000000000, 0.824033090000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.412371650000000, 0.125000000000000, 0.074033090000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.412371650000000, 0.625000000000000, 0.074033090000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.412371650000000, 0.125000000000000, 0.574033090000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.412371650000000, 0.625000000000000, 0.574033090000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 73 coordinates: [ 0.587628350000000, 0.375000000000000, 0.425966910000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.587628350000000, 0.875000000000000, 0.425966910000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.587628350000000, 0.375000000000000, 0.925966910000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.587628350000000, 0.875000000000000, 0.925966910000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.912371650000000, 0.125000000000000, 0.175966910000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 78 coordinates: [ 0.912371650000000, 0.625000000000000, 0.175966910000000 ] mass: 47.867000 reduced_to: 77 - 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