# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d08f0bb-d72e-46a4-846d-1dcf82ba87db/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 TaPbF7 / P2_1/m (11) / materials id 557163](https://mdr.nims.go.jp/datasets/21ccb36c-910d-4553-8ee4-ce50eee077bf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.908650220000000, 0.000000000000000, 0.001054040000000 ] # a - [ 0.000000000000000, 7.299086000000000, 0.000000000000000 ] # b - [ -0.473354780000000, 0.000000000000000, 6.757241020000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.465544230000000, 0.250000000000000, 0.782502980000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.534455770000000, 0.750000000000000, 0.217497020000000 ] mass: 180.947880 - symbol: Pb # 3 coordinates: [ 0.984202410000000, 0.750000000000000, 0.680518720000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.015797590000000, 0.250000000000000, 0.319481280000000 ] mass: 207.200000 - symbol: F # 5 coordinates: [ 0.354573850000000, 0.750000000000000, 0.947878460000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.325976350000000, 0.528078970000000, 0.212667720000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.674023650000000, 0.028078970000000, 0.787332280000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.195566050000000, 0.422725370000000, 0.639702700000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.592115150000000, 0.250000000000000, 0.508638330000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.407884850000000, 0.750000000000000, 0.491361670000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.645426150000000, 0.250000000000000, 0.052121540000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.195566050000000, 0.077274630000000, 0.639702700000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.804433950000000, 0.577274630000000, 0.360297300000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.833555360000000, 0.750000000000000, 0.048676820000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.804433950000000, 0.922725370000000, 0.360297300000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.674023650000000, 0.471921030000000, 0.787332280000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.166444640000000, 0.250000000000000, 0.951323180000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.325976350000000, 0.971921030000000, 0.212667720000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.203718927438972, 0.000000000000000, 0.014270813752875 ] # a* - [ 0.000000000000000, 0.137003454953127, 0.000000000000000 ] # b* - [ -0.000031777451425, 0.000000000000000, 0.147987167400383 ] # c*unit_cell: lattice: - [ 4.908650220000000, 0.000000000000000, 0.001054040000000 ] # a - [ 0.000000000000000, 7.299086000000000, 0.000000000000000 ] # b - [ -0.473354780000000, 0.000000000000000, 6.757241020000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.465544230000000, 0.250000000000000, 0.782502980000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.534455770000000, 0.750000000000000, 0.217497020000000 ] mass: 180.947880 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.984202410000000, 0.750000000000000, 0.680518720000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.015797590000000, 0.250000000000000, 0.319481280000000 ] mass: 207.200000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.354573850000000, 0.750000000000000, 0.947878460000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.325976350000000, 0.528078970000000, 0.212667720000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.674023650000000, 0.028078970000000, 0.787332280000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.195566050000000, 0.422725370000000, 0.639702700000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.592115150000000, 0.250000000000000, 0.508638330000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.407884850000000, 0.750000000000000, 0.491361670000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.645426150000000, 0.250000000000000, 0.052121540000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.195566050000000, 0.077274630000000, 0.639702700000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.804433950000000, 0.577274630000000, 0.360297300000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.833555360000000, 0.750000000000000, 0.048676820000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.804433950000000, 0.922725370000000, 0.360297300000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.674023650000000, 0.471921030000000, 0.787332280000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.166444640000000, 0.250000000000000, 0.951323180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.325976350000000, 0.971921030000000, 0.212667720000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 9.817300440000000, 0.000000000000000, 0.002108080000000 ] # a - [ 0.000000000000000, 14.598172000000000, 0.000000000000000 ] # b - [ -0.946709560000000, 0.000000000000000, 13.514482040000001 ] # c points: - symbol: Ta # 1 coordinates: [ 0.232772115000000, 0.125000000000000, 0.391251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.732772115000000, 0.125000000000000, 0.391251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.232772115000000, 0.625000000000000, 0.391251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 4 coordinates: [ 0.732772115000000, 0.625000000000000, 0.391251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 5 coordinates: [ 0.232772115000000, 0.125000000000000, 0.891251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 6 coordinates: [ 0.732772115000000, 0.125000000000000, 0.891251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 7 coordinates: [ 0.232772115000000, 0.625000000000000, 0.891251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 8 coordinates: [ 0.732772115000000, 0.625000000000000, 0.891251490000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 9 coordinates: [ 0.267227885000000, 0.375000000000000, 0.108748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.767227885000000, 0.375000000000000, 0.108748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.267227885000000, 0.875000000000000, 0.108748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 12 coordinates: [ 0.767227885000000, 0.875000000000000, 0.108748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 13 coordinates: [ 0.267227885000000, 0.375000000000000, 0.608748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 14 coordinates: [ 0.767227885000000, 0.375000000000000, 0.608748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 15 coordinates: [ 0.267227885000000, 0.875000000000000, 0.608748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 16 coordinates: [ 0.767227885000000, 0.875000000000000, 0.608748510000000 ] mass: 180.947880 reduced_to: 9 - symbol: Pb # 17 coordinates: [ 0.492101205000000, 0.375000000000000, 0.340259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.992101205000000, 0.375000000000000, 0.340259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.492101205000000, 0.875000000000000, 0.340259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.992101205000000, 0.875000000000000, 0.340259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.492101205000000, 0.375000000000000, 0.840259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.992101205000000, 0.375000000000000, 0.840259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.492101205000000, 0.875000000000000, 0.840259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 24 coordinates: [ 0.992101205000000, 0.875000000000000, 0.840259360000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 25 coordinates: [ 0.007898795000000, 0.125000000000000, 0.159740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.507898795000000, 0.125000000000000, 0.159740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.007898795000000, 0.625000000000000, 0.159740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.507898795000000, 0.625000000000000, 0.159740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.007898795000000, 0.125000000000000, 0.659740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.507898795000000, 0.125000000000000, 0.659740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.007898795000000, 0.625000000000000, 0.659740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.507898795000000, 0.625000000000000, 0.659740640000000 ] mass: 207.200000 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.177286925000000, 0.375000000000000, 0.473939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.677286925000000, 0.375000000000000, 0.473939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.177286925000000, 0.875000000000000, 0.473939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.677286925000000, 0.875000000000000, 0.473939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.177286925000000, 0.375000000000000, 0.973939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.677286925000000, 0.375000000000000, 0.973939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.177286925000000, 0.875000000000000, 0.973939230000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.677286925000000, 0.875000000000000, 0.973939230000000 ] mass: 18.998403 reduced_to: 33 - 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