# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/086f96a8-39db-4222-9379-49811b5a1397/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 LiAl(SiO3)2 / C2/c (15) / materials id 6340](https://mdr.nims.go.jp/datasets/8c844ba6-0d14-494d-873e-039543e16637) ## 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, 2 ]primitive_cell: lattice: - [ 4.762380395000000, -4.193180155000000, 0.006430300000000 ] # a - [ 4.762380395000000, 4.193180155000000, 0.006430300000000 ] # b - [ -1.833085740000000, 0.000000000000000, 4.898768040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.726518250000000, 0.273481750000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.273481750000000, 0.726518250000000, 0.250000000000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.374358110000000, 0.338405890000000, 0.565044990000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.338405890000000, 0.374358110000000, 0.065044990000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.625641890000000, 0.661594110000000, 0.434955010000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.661594110000000, 0.625641890000000, 0.934955010000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.975285230000000, 0.808230510000000, 0.358215980000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.633152960000000, 0.095074440000000, 0.297494420000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.024714770000000, 0.191769490000000, 0.641784020000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.808230510000000, 0.975285230000000, 0.858215980000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.191769490000000, 0.024714770000000, 0.141784020000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.366847040000000, 0.904925560000000, 0.702505580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.095074440000000, 0.633152960000000, 0.797494420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.904925560000000, 0.366847040000000, 0.202505580000000 ] mass: 15.999400 - symbol: Al # 15 coordinates: [ 0.091948400000000, 0.908051600000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.908051600000000, 0.091948400000000, 0.250000000000000 ] mass: 26.981539 - symbol: Si # 17 coordinates: [ 0.387298100000000, 0.198948000000000, 0.256987740000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.801052000000000, 0.612701900000000, 0.243012260000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.198948000000000, 0.387298100000000, 0.756987740000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.612701900000000, 0.801052000000000, 0.743012260000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.104936494572489, -0.119241239707718, 0.039266523794504 ] # a* - [ 0.104936494572489, 0.119241239707718, 0.039266523794504 ] # b* - [ -0.000275486871613, -0.000000000000000, 0.204029870527221 ] # c*unit_cell: lattice: - [ 9.524760790000000, 0.000000000000000, 0.012860600000000 ] # a - [ 0.000000000000000, 8.386360310000001, 0.000000000000000 ] # b - [ -1.833085740000000, 0.000000000000000, 4.898768040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.273481750000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.726518250000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.773481750000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Si # 40 coordinates: [ 0.706876950000000, 0.094175050000000, 0.743012260000000 ] mass: 28.085500 reduced_to: 36supercell: lattice: - [ 9.524760790000000, 0.000000000000000, 0.012860600000000 ] # a - [ 0.000000000000000, 8.386360310000001, 0.000000000000000 ] # b - [ -3.666171480000000, 0.000000000000000, 9.797536080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.273481750000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.273481750000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.726518250000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.726518250000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.773481750000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.773481750000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.226518250000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.226518250000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: O # 9 coordinates: [ 0.856382000000000, 0.482023890000000, 0.282522495000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.856382000000000, 0.482023890000000, 0.782522495000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.856382000000000, 0.517976110000000, 0.032522495000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.856382000000000, 0.517976110000000, 0.532522495000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.143618000000000, 0.517976110000000, 0.217477505000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.143618000000000, 0.517976110000000, 0.717477505000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.143618000000000, 0.482023890000000, 0.467477505000000 ] mass: 15.999400 reduced_to: 15 - 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