# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4ef17da-f727-4117-b3ab-47b988dfbd46/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 Ba2Mg3F10 / C2/m (12) / materials id 541162](https://mdr.nims.go.jp/datasets/93638fa1-8fdb-4539-ba85-e0e2bad5a433) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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: - 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symbol: Mg # 9 coordinates: [ 0.745747220000000, 0.254252780000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.254252780000000, 0.745747220000000, 0.500000000000000 ] mass: 24.305000 - symbol: F # 11 coordinates: [ 0.633723660000000, 0.143743300000000, 0.472759850000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.856256700000000, 0.366276340000000, 0.527240150000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.366276340000000, 0.856256700000000, 0.527240150000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.143743300000000, 0.633723660000000, 0.472759850000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.612568470000000, 0.090026070000000, 0.025536660000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.909973930000000, 0.387431530000000, 0.974463340000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.387431530000000, 0.909973930000000, 0.974463340000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.090026070000000, 0.612568470000000, 0.025536660000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.978151140000000, 0.978151140000000, 0.318105180000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.021848860000000, 0.021848860000000, 0.681894820000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.866204720000000, 0.866204720000000, 0.756825490000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.133795280000000, 0.133795280000000, 0.243174510000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.762813180000000, 0.762813180000000, 0.217790220000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.237186820000000, 0.237186820000000, 0.782209780000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.484045130000000, 0.484045130000000, 0.318685250000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.515954870000000, 0.515954870000000, 0.681314750000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.779177470000000, 0.220822530000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.220822530000000, 0.779177470000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.054022701361840, -0.168321442340784, 0.021854396072371 ] # a* - [ 0.054022701361840, 0.168321442340784, 0.021854396072371 ] # b* - [ -0.000268189160363, 0.000000000000000, 0.138605945602321 ] # c*unit_cell: lattice: - [ 18.496258780000002, 0.000000000000000, 0.035788480000000 ] # a - [ 0.000000000000000, 5.941013730000000, 0.000000000000000 ] # b - [ -2.916358050000000, 0.000000000000000, 7.209054850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.217944100000000, 0.500000000000000, 0.815934760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.282055900000000, 0.000000000000000, 0.184065240000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.114389670000000, 0.500000000000000, 0.220079970000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.385610330000000, 0.000000000000000, 0.779920030000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.717944100000000, 0.000000000000000, 0.815934760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.782055900000000, 0.500000000000000, 0.184065240000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.614389670000000, 0.000000000000000, 0.220079970000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.885610330000000, 0.500000000000000, 0.779920030000000 ] mass: 137.327000 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.425898050000000, 0.500000000000000, 0.045396130000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.074101950000000, 0.000000000000000, 0.954603870000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.322597740000000, 0.500000000000000, 0.483167700000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.177402260000000, 0.000000000000000, 0.516832300000000 ] mass: 24.305000 reduced_to: 12 - 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symbol: F # 58 coordinates: [ 0.500000000000000, 0.279177470000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 59 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 40supercell: lattice: - [ 18.496258780000002, 0.000000000000000, 0.035788480000000 ] # a - [ 0.000000000000000, 11.882027460000000, 0.000000000000000 ] # b - [ -2.916358050000000, 0.000000000000000, 7.209054850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.217944100000000, 0.250000000000000, 0.815934760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.217944100000000, 0.750000000000000, 0.815934760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.282055900000000, 0.000000000000000, 0.184065240000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.282055900000000, 0.500000000000000, 0.184065240000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.114389670000000, 0.250000000000000, 0.220079970000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.114389670000000, 0.750000000000000, 0.220079970000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.385610330000000, 0.000000000000000, 0.779920030000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.385610330000000, 0.500000000000000, 0.779920030000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.717944100000000, 0.000000000000000, 0.815934760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.717944100000000, 0.500000000000000, 0.815934760000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.782055900000000, 0.250000000000000, 0.184065240000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 12 coordinates: [ 0.782055900000000, 0.750000000000000, 0.184065240000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 13 coordinates: [ 0.614389670000000, 0.000000000000000, 0.220079970000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.614389670000000, 0.500000000000000, 0.220079970000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.885610330000000, 0.250000000000000, 0.779920030000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 16 coordinates: [ 0.885610330000000, 0.750000000000000, 0.779920030000000 ] mass: 137.327000 reduced_to: 7 - symbol: Mg # 17 coordinates: [ 0.425898050000000, 0.250000000000000, 0.045396130000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.425898050000000, 0.750000000000000, 0.045396130000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.074101950000000, 0.000000000000000, 0.954603870000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.074101950000000, 0.500000000000000, 0.954603870000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.322597740000000, 0.250000000000000, 0.483167700000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.322597740000000, 0.750000000000000, 0.483167700000000 ] mass: 24.305000 reduced_to: 21 - 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symbol: F # 41 coordinates: [ 0.388733480000000, 0.377504910000000, 0.472759850000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.388733480000000, 0.877504910000000, 0.472759850000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.111266520000000, 0.127504910000000, 0.527240150000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.111266520000000, 0.627504910000000, 0.527240150000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.111266520000000, 0.372495090000000, 0.527240150000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.111266520000000, 0.872495090000000, 0.527240150000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.388733480000000, 0.122495090000000, 0.472759850000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.388733480000000, 0.622495090000000, 0.472759850000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.351297270000000, 0.369364400000000, 0.025536660000000 ] mass: 18.998403 reduced_to: 49 - 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