# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11ad4f43-f045-4e9f-b4e1-cf1b2892f797/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 Li4TiO4 / Cmcm (63) / materials id 9172](https://mdr.nims.go.jp/datasets/d4692299-d614-47d5-aecd-69fc95fb4a0b) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 2 ]primitive_cell: lattice: - [ 3.942431105000000, -3.682694290000000, 0.000000000000000 ] # a - [ 3.942431105000000, 3.682694290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.104581130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.158873450000000, 0.158873450000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.841126550000000, 0.841126550000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.841126550000000, 0.841126550000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.158873450000000, 0.158873450000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.122611930000000, 0.584170150000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.877388070000000, 0.415829850000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.415829850000000, 0.877388070000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.584170150000000, 0.122611930000000, 0.750000000000000 ] mass: 6.941000 - symbol: O # 9 coordinates: [ 0.332601810000000, 0.270403450000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.667398190000000, 0.729596550000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.797112730000000, 0.202887270000000, 0.001014720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.202887270000000, 0.797112730000000, 0.501014720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.797112730000000, 0.202887270000000, 0.498985280000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.202887270000000, 0.797112730000000, 0.998985280000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.729596550000000, 0.667398190000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.270403450000000, 0.332601810000000, 0.750000000000000 ] mass: 15.999400 - symbol: Ti # 17 coordinates: [ 0.658825590000000, 0.341174410000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.341174410000000, 0.658825590000000, 0.750000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.126825298066940, -0.135770161905022, 0.000000000000000 ] # a* - [ 0.126825298066940, 0.135770161905022, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163811403060180 ] # c*unit_cell: lattice: - [ 7.884862210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.365388580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.104581130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.158873450000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.841126550000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.841126550000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.158873450000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.353391040000000, 0.230779110000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.646608960000000, 0.769220890000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.646608960000000, 0.230779110000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.353391040000000, 0.769220890000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.658873450000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.341126550000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.341126550000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.658873450000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.853391040000000, 0.730779110000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.146608960000000, 0.269220890000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.146608960000000, 0.730779110000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.853391040000000, 0.269220890000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.301502630000000, 0.968900820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.698497370000000, 0.031099180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.702887270000000, 0.001014720000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.297112730000000, 0.501014720000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.702887270000000, 0.498985280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.297112730000000, 0.998985280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.698497370000000, 0.968900820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.301502630000000, 0.031099180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.801502630000000, 0.468900820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.198497370000000, 0.531099180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.202887270000000, 0.001014720000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.797112730000000, 0.501014720000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.202887270000000, 0.498985280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.797112730000000, 0.998985280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 31 coordinates: [ 0.198497370000000, 0.468900820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 32 coordinates: [ 0.801502630000000, 0.531099180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: Ti # 33 coordinates: [ 0.500000000000000, 0.841174410000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.500000000000000, 0.158825590000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.000000000000000, 0.341174410000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 36 coordinates: [ 0.000000000000000, 0.658825590000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 34supercell: lattice: - [ 7.884862210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.730777160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.209162259999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.158873450000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.158873450000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.158873450000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.158873450000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.841126550000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.841126550000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.841126550000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.841126550000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.841126550000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.841126550000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.841126550000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.841126550000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.158873450000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.158873450000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.158873450000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.158873450000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.353391040000000, 0.115389555000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.353391040000000, 0.615389555000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.353391040000000, 0.115389555000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.353391040000000, 0.615389555000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.646608960000000, 0.384610445000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - 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symbol: Li # 31 coordinates: [ 0.353391040000000, 0.384610445000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.353391040000000, 0.884610445000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.658873450000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.658873450000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.658873450000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.658873450000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.341126550000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.341126550000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 39 coordinates: [ 0.341126550000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 40 coordinates: [ 0.341126550000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 41 coordinates: [ 0.341126550000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.341126550000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.341126550000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.341126550000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.658873450000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.658873450000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.658873450000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.658873450000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - 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