# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e45f8896-07ae-4e1c-b4c2-b6b2b04e1201/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 InSn2I5 / I4/mcm (140) / materials id 23417](https://mdr.nims.go.jp/datasets/7818c232-ff84-48c6-bef4-e8a055bd8ebf) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: I # 9 coordinates: [ 0.483613780000000, 0.983613780000000, 0.183577740000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.300036040000000, 0.483613780000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.983613780000000, 0.800036040000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.699963960000000, 0.516386220000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.016386220000000, 0.199963960000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.199963960000000, 0.699963960000000, 0.183577740000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.516386220000000, 0.016386220000000, 0.816422260000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.800036040000000, 0.300036040000000, 0.816422260000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.117239213667590, 0.066678558965468 ] # a* - [ 0.117239213667590, 0.000000000000000, 0.066678558965468 ] # b* - [ 0.117239213667590, 0.117239213667590, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.529569320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.529569320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.997324709999999 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: Sn # 5 coordinates: [ 0.842099080000000, 0.342099080000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.342099080000000, 0.157900920000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 6 - 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symbol: Sn # 27 coordinates: [ 0.328950460000000, 0.921049540000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.828950460000000, 0.921049540000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.078950460000000, 0.328950460000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.578950460000000, 0.328950460000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.078950460000000, 0.828950460000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 32 coordinates: [ 0.578950460000000, 0.828950460000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.171049540000000, 0.421049540000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 34 coordinates: [ 0.671049540000000, 0.421049540000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 35 coordinates: [ 0.171049540000000, 0.921049540000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - 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