# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34090546-dd39-49c8-8d7f-e937e421daa2/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 Al7(TlS4)3 / P2_1 (4) / materials id 28759](https://mdr.nims.go.jp/datasets/9b864834-866a-4458-abf4-2e7bb58fdfd5) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.028297540000001, 0.000000000000000, 0.017968170000000 ] # a - [ 0.000000000000000, 12.287496760000000, 0.000000000000000 ] # b - [ -0.996467740000000, 0.000000000000000, 9.456883059999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.467504890000000, 0.715535560000000, 0.528683770000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.532495110000000, 0.215535560000000, 0.471316230000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.213302480000000, 0.232838330000000, 0.698199640000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.786697520000000, 0.732838330000000, 0.301800360000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.805608910000000, 0.627990410000000, 0.676921400000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.194391090000000, 0.127990410000000, 0.323078600000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.020002870000000, 0.234476130000000, 0.983310250000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.979997130000000, 0.734476130000000, 0.016689750000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.833655890000000, 0.327601660000000, 0.675571230000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.166344110000000, 0.827601660000000, 0.324428770000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.482333440000000, 0.461288250000000, 0.704121510000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.517666560000000, 0.961288250000000, 0.295878490000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.131092250000000, 0.488091620000000, 0.861607330000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.868907750000000, 0.988091620000000, 0.138392670000000 ] mass: 26.981539 - symbol: S # 15 coordinates: [ 0.571336450000000, 0.036426220000000, 0.507603000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.249085430000000, 0.795296030000000, 0.549639480000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.172519690000000, 0.687219460000000, 0.175966470000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.827480310000000, 0.187219460000000, 0.824033530000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.750914570000000, 0.295296030000000, 0.450360520000000 ] mass: 32.065000 - 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symbol: Al # 1 coordinates: [ 0.467504890000000, 0.715535560000000, 0.528683770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.532495110000000, 0.215535560000000, 0.471316230000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.213302480000000, 0.232838330000000, 0.698199640000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.786697520000000, 0.732838330000000, 0.301800360000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.805608910000000, 0.627990410000000, 0.676921400000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.194391090000000, 0.127990410000000, 0.323078600000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.020002870000000, 0.234476130000000, 0.983310250000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.979997130000000, 0.734476130000000, 0.016689750000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.833655890000000, 0.327601660000000, 0.675571230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.166344110000000, 0.827601660000000, 0.324428770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.482333440000000, 0.461288250000000, 0.704121510000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.517666560000000, 0.961288250000000, 0.295878490000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.131092250000000, 0.488091620000000, 0.861607330000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.868907750000000, 0.988091620000000, 0.138392670000000 ] mass: 26.981539 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.571336450000000, 0.036426220000000, 0.507603000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.249085430000000, 0.795296030000000, 0.549639480000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.172519690000000, 0.687219460000000, 0.175966470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.827480310000000, 0.187219460000000, 0.824033530000000 ] mass: 32.065000 reduced_to: 18 - 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[ 0.000000000000000, 12.287496760000000, 0.000000000000000 ] # b - [ -0.996467740000000, 0.000000000000000, 9.456883059999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.233752445000000, 0.715535560000000, 0.528683770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.733752445000000, 0.715535560000000, 0.528683770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.266247555000000, 0.215535560000000, 0.471316230000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.766247555000000, 0.215535560000000, 0.471316230000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.106651240000000, 0.232838330000000, 0.698199640000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.606651240000000, 0.232838330000000, 0.698199640000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.393348760000000, 0.732838330000000, 0.301800360000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.893348760000000, 0.732838330000000, 0.301800360000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.402804455000000, 0.627990410000000, 0.676921400000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.902804455000000, 0.627990410000000, 0.676921400000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.097195545000000, 0.127990410000000, 0.323078600000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.597195545000000, 0.127990410000000, 0.323078600000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.010001435000000, 0.234476130000000, 0.983310250000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.510001435000000, 0.234476130000000, 0.983310250000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.489998565000000, 0.734476130000000, 0.016689750000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.989998565000000, 0.734476130000000, 0.016689750000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 17 coordinates: [ 0.416827945000000, 0.327601660000000, 0.675571230000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.916827945000000, 0.327601660000000, 0.675571230000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.083172055000000, 0.827601660000000, 0.324428770000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.583172055000000, 0.827601660000000, 0.324428770000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.241166720000000, 0.461288250000000, 0.704121510000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.741166720000000, 0.461288250000000, 0.704121510000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.258833280000000, 0.961288250000000, 0.295878490000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.758833280000000, 0.961288250000000, 0.295878490000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 25 coordinates: [ 0.065546125000000, 0.488091620000000, 0.861607330000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.565546125000000, 0.488091620000000, 0.861607330000000 ] mass: 26.981539 reduced_to: 25 - 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