# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94877d11-b795-44d0-acb3-8e2fe618e845/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 Li3AlF6 / C2/c (15) / materials id 15254](https://mdr.nims.go.jp/datasets/050ea8f8-5f44-480d-b520-27decd86a584) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.071970365000000, -4.192989305000000, -0.036260275000000 ] # a - [ 7.071970365000000, 4.192989305000000, -0.036260275000000 ] # b - [ -0.754263750000000, 0.000000000000000, 9.793692970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.810998300000000, 0.189001700000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.189001700000000, 0.810998300000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.342605410000000, 0.061913570000000, 0.431899510000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.938086430000000, 0.657394590000000, 0.068100490000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.657394590000000, 0.938086430000000, 0.568100490000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.061913570000000, 0.342605410000000, 0.931899510000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.457656990000000, 0.877795290000000, 0.053438370000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.122204710000000, 0.542343010000000, 0.446561630000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.542343010000000, 0.122204710000000, 0.946561630000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.877795290000000, 0.457656990000000, 0.553438370000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.627734040000000, 0.326375400000000, 0.459656340000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.673624600000000, 0.372265960000000, 0.040343660000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.372265960000000, 0.673624600000000, 0.540343660000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.326375400000000, 0.627734040000000, 0.959656340000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.006134460000000, 0.713036080000000, 0.731818520000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.286963920000000, 0.993865540000000, 0.768181480000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.993865540000000, 0.286963920000000, 0.268181480000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.713036080000000, 0.006134460000000, 0.231818520000000 ] mass: 6.941000 - symbol: F # 19 coordinates: [ 0.439067220000000, 0.752427340000000, 0.202911240000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.934144970000000, 0.926081750000000, 0.339199710000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.073918250000000, 0.065855030000000, 0.160800290000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.065855030000000, 0.073918250000000, 0.660800290000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.926081750000000, 0.934144970000000, 0.839199710000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.885783640000000, 0.584390880000000, 0.893049850000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.560932780000000, 0.247572660000000, 0.797088760000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.752427340000000, 0.439067220000000, 0.702911240000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.768713230000000, 0.087780930000000, 0.562881260000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.247572660000000, 0.560932780000000, 0.297088760000000 ] mass: 18.998403 - 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symbol: Al # 59 coordinates: [ 0.660010530000000, 0.665435530000000, 0.297232200000000 ] mass: 26.981539 - symbol: Al # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.070729583583422, -0.119246667145983, 0.005447256832840 ] # a* - [ 0.070729583583422, 0.119246667145983, 0.005447256832840 ] # b* - [ 0.000523739953708, 0.000000000000000, 0.102146865449623 ] # c*unit_cell: lattice: - [ 14.143940730000001, 0.000000000000000, -0.072520550000000 ] # a - [ 0.000000000000000, 8.385978610000000, 0.000000000000000 ] # b - [ -0.754263750000000, 0.000000000000000, 9.793692970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.689001700000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.310998300000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.202259490000000, 0.859654080000000, 0.431899510000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.797740510000000, 0.859654080000000, 0.068100490000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.797740510000000, 0.140345920000000, 0.568100490000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.202259490000000, 0.140345920000000, 0.931899510000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.667726140000000, 0.210069150000000, 0.053438370000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.332273860000000, 0.210069150000000, 0.446561630000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.332273860000000, 0.789930850000000, 0.946561630000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.667726140000000, 0.789930850000000, 0.553438370000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.477054720000000, 0.849320680000000, 0.459656340000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.522945280000000, 0.849320680000000, 0.040343660000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.522945280000000, 0.150679320000000, 0.540343660000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.477054720000000, 0.150679320000000, 0.959656340000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.359585270000000, 0.353450810000000, 0.731818520000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.640414730000000, 0.353450810000000, 0.768181480000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.640414730000000, 0.646549190000000, 0.268181480000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.359585270000000, 0.646549190000000, 0.231818520000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.189001700000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.810998300000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 21 coordinates: [ 0.702259490000000, 0.359654080000000, 0.431899510000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 22 coordinates: [ 0.297740510000000, 0.359654080000000, 0.068100490000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 23 coordinates: [ 0.297740510000000, 0.640345920000000, 0.568100490000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.702259490000000, 0.640345920000000, 0.931899510000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 25 coordinates: [ 0.167726140000000, 0.710069150000000, 0.053438370000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 26 coordinates: [ 0.832273860000000, 0.710069150000000, 0.446561630000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 27 coordinates: [ 0.832273860000000, 0.289930850000000, 0.946561630000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.167726140000000, 0.289930850000000, 0.553438370000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 29 coordinates: [ 0.977054720000000, 0.349320680000000, 0.459656340000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 30 coordinates: [ 0.022945280000000, 0.349320680000000, 0.040343660000000 ] mass: 6.941000 reduced_to: 12 - 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