# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7997b5b1-56c3-43e0-bfab-7340ad741e41/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 RbNa3Li12(SiO4)4 / I4/m (87) / materials id 17240](https://mdr.nims.go.jp/datasets/437ac5d6-9a1a-48a7-b1e8-e5f98a5884de) ## 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/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -5.431226660000000, 5.431226660000000, 3.147919115000000 ] # a - [ 5.431226660000000, -5.431226660000000, 3.147919115000000 ] # b - [ 5.431226660000000, 5.431226660000000, -3.147919115000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.926849570000000, 0.284588520000000, 0.211438090000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.284588520000000, 0.073150430000000, 0.357738950000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.073150430000000, 0.715411480000000, 0.788561910000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.715411480000000, 0.926849570000000, 0.642261050000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.977642660000000, 0.636267450000000, 0.126659690000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.850982970000000, 0.977642660000000, 0.341375210000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.022357340000000, 0.363732550000000, 0.873340310000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.509607760000000, 0.850982970000000, 0.873340310000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.490392240000000, 0.149017030000000, 0.126659690000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.363732550000000, 0.490392240000000, 0.341375210000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.149017030000000, 0.022357340000000, 0.658624790000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.636267450000000, 0.509607760000000, 0.658624790000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.521468770000000, 0.634057180000000, 0.720610230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.634057180000000, 0.913446950000000, 0.112588410000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.913446950000000, 0.800858540000000, 0.279389770000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.800858540000000, 0.521468770000000, 0.887411590000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.365942820000000, 0.086553050000000, 0.887411590000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.478531230000000, 0.365942820000000, 0.279389770000000 ] mass: 15.999400 - 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symbol: Li # 7 coordinates: [ 0.107357760000000, 0.765982550000000, 0.256374790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.107357760000000, 0.765982550000000, 0.743625210000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.892642240000000, 0.234017450000000, 0.256374790000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.734017450000000, 0.607357760000000, 0.756374790000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.265982550000000, 0.392642240000000, 0.756374790000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.265982550000000, 0.392642240000000, 0.243625210000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.284588520000000, 0.926849570000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.573150430000000, 0.784588520000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.715411480000000, 0.073150430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - 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symbol: Si # 70 coordinates: [ 0.425324810000000, 0.219797090000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 66 - symbol: Rb # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 71 - symbol: Rb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 71supercell: lattice: - [ 10.862453320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.862453320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.591676460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.784588520000000, 0.426849570000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.784588520000000, 0.426849570000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.073150430000000, 0.284588520000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.073150430000000, 0.284588520000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.215411480000000, 0.573150430000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.215411480000000, 0.573150430000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.926849570000000, 0.715411480000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.926849570000000, 0.715411480000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.892642240000000, 0.234017450000000, 0.371812605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.892642240000000, 0.234017450000000, 0.871812605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.734017450000000, 0.607357760000000, 0.121812605000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.734017450000000, 0.607357760000000, 0.621812605000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.107357760000000, 0.765982550000000, 0.128187395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.107357760000000, 0.765982550000000, 0.628187395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.107357760000000, 0.765982550000000, 0.371812605000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.107357760000000, 0.765982550000000, 0.871812605000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.892642240000000, 0.234017450000000, 0.128187395000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.892642240000000, 0.234017450000000, 0.628187395000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.734017450000000, 0.607357760000000, 0.378187395000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.734017450000000, 0.607357760000000, 0.878187395000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.265982550000000, 0.392642240000000, 0.378187395000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.265982550000000, 0.392642240000000, 0.878187395000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.265982550000000, 0.392642240000000, 0.121812605000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.265982550000000, 0.392642240000000, 0.621812605000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.284588520000000, 0.926849570000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.284588520000000, 0.926849570000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.573150430000000, 0.784588520000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.573150430000000, 0.784588520000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 29 coordinates: [ 0.715411480000000, 0.073150430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.715411480000000, 0.073150430000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.426849570000000, 0.215411480000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.426849570000000, 0.215411480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 33 coordinates: [ 0.392642240000000, 0.734017450000000, 0.121812605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.392642240000000, 0.734017450000000, 0.621812605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.234017450000000, 0.107357760000000, 0.371812605000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.234017450000000, 0.107357760000000, 0.871812605000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 37 coordinates: [ 0.607357760000000, 0.265982550000000, 0.378187395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.607357760000000, 0.265982550000000, 0.878187395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.607357760000000, 0.265982550000000, 0.121812605000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 40 coordinates: [ 0.607357760000000, 0.265982550000000, 0.621812605000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 41 coordinates: [ 0.392642240000000, 0.734017450000000, 0.378187395000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.392642240000000, 0.734017450000000, 0.878187395000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.234017450000000, 0.107357760000000, 0.128187395000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.234017450000000, 0.107357760000000, 0.628187395000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 45 coordinates: [ 0.765982550000000, 0.892642240000000, 0.128187395000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.765982550000000, 0.892642240000000, 0.628187395000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.765982550000000, 0.892642240000000, 0.371812605000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.765982550000000, 0.892642240000000, 0.871812605000000 ] mass: 6.941000 reduced_to: 23 - symbol: O # 49 coordinates: [ 0.916599320000000, 0.804010910000000, 0.358728930000000 ] mass: 15.999400 reduced_to: 49 - 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