# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b868f4a-d253-4d0f-b044-07d53d4b0333/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 Li4Zr3O8 / P2/c (13) / materials id 765573](https://mdr.nims.go.jp/datasets/e1a084e1-188c-4a9b-aafa-6d85d91b7a28) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.335255090000000, 0.000000000000000, -0.088969920000000 ] # a - [ 0.000000000000000, 6.134569210000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.316760690000000, 0.450344005000000, 0.112896200000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.816760690000000, 0.450344005000000, 0.112896200000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.316760690000000, 0.950344005000000, 0.112896200000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.816760690000000, 0.950344005000000, 0.112896200000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Li) - [ 1.121033450000000, 0.171675630000000, 0.063244900000000 ] - [ 0.082344270000000, 1.138643780000000, 0.091528990000000 ] - [ 0.071414490000000, 0.040925300000000, 0.857208560000000 ]- # 2 (Li) - [ 1.121033450000000, 0.171675630000000, 0.063244900000000 ] - [ 0.082344270000000, 1.138643780000000, 0.091528990000000 ] - [ 0.071414490000000, 0.040925300000000, 0.857208560000000 ]- # 3 (Li) - [ 1.121033450000000, -0.171675630000000, 0.063244900000000 ] - [ -0.082344270000000, 1.138643780000000, -0.091528990000000 ] - [ 0.071414490000000, -0.040925300000000, 0.857208560000000 ]- # 4 (Li) - [ 1.121033450000000, -0.171675630000000, 0.063244900000000 ] - [ -0.082344270000000, 1.138643780000000, -0.091528990000000 ] - [ 0.071414490000000, -0.040925300000000, 0.857208560000000 ]- # 5 (Li) - [ 1.200522990000000, 0.000000000000000, -0.071348680000000 ] - [ 0.000000000000000, 0.819230400000000, 0.000000000000000 ] - [ -0.061793360000000, 0.000000000000000, 1.252209780000000 ]- # 6 (Li) - [ 1.057180230000000, 0.000000000000000, 0.168720290000000 ] - [ 0.000000000000000, 1.005540480000000, 0.000000000000000 ] - [ 0.159749720000000, 0.000000000000000, 1.199312940000000 ]- # 7 (Li) - [ 1.057180230000000, 0.000000000000000, 0.168720290000000 ] - [ 0.000000000000000, 1.005540480000000, 0.000000000000000 ] - [ 0.159749720000000, 0.000000000000000, 1.199312940000000 ]- # 8 (Li) - [ 1.200522990000000, 0.000000000000000, -0.071348680000000 ] - [ 0.000000000000000, 0.819230400000000, 0.000000000000000 ] - [ -0.061793360000000, 0.000000000000000, 1.252209780000000 ]- # 9 (Zr) - [ 5.498016930000000, -1.006756650000000, -0.369835350000000 ] - [ -0.741459500000000, 5.159149740000000, -0.045964530000000 ] - [ -0.721994500000000, -0.285720960000000, 4.335990240000000 ]- # 10 (Zr) - [ 4.305959240000000, 0.000000000000000, -0.419318080000000 ] - [ 0.000000000000000, 5.860189550000000, 0.000000000000000 ] - [ 0.376062220000000, 0.000000000000000, 6.524202650000000 ]- # 11 (Zr) - [ 5.498016930000000, -1.006756650000000, -0.369835350000000 ] - [ -0.741459500000000, 5.159149740000000, -0.045964530000000 ] - [ -0.721994500000000, -0.285720960000000, 4.335990240000000 ]- # 12 (Zr) - [ 4.305959240000000, 0.000000000000000, -0.419318080000000 ] - [ 0.000000000000000, 5.860189550000000, 0.000000000000000 ] - [ 0.376062220000000, 0.000000000000000, 6.524202650000000 ]- # 13 (Zr) - [ 5.498016930000000, 1.006756650000000, -0.369835350000000 ] - [ 0.741459500000000, 5.159149740000000, 0.045964530000000 ] - [ -0.721994500000000, 0.285720960000000, 4.335990240000000 ]- # 14 (Zr) - [ 5.498016930000000, 1.006756650000000, -0.369835350000000 ] - [ 0.741459500000000, 5.159149740000000, 0.045964530000000 ] - [ -0.721994500000000, 0.285720960000000, 4.335990240000000 ]- # 15 (O) - [ -2.088560030000000, -1.154548100000000, 0.988740560000000 ] - [ -1.154656080000000, -3.364026070000000, 1.393915590000000 ] - [ 0.978107230000000, 1.393917610000000, -2.606020290000000 ]- # 16 (O) - [ -2.088560030000000, 1.154548100000000, 0.988740560000000 ] - [ 1.154656080000000, -3.364026070000000, -1.393915590000000 ] - [ 0.978107230000000, -1.393917610000000, -2.606020290000000 ]- # 17 (O) - [ -2.533714760000000, -0.670696740000000, 0.110898440000000 ] - [ -0.668914820000000, -2.722141340000000, 0.766587590000000 ] - [ 0.148602810000000, 0.899989360000000, -2.402027260000000 ]- # 18 (O) - [ -2.533714760000000, -0.670696740000000, 0.110898440000000 ] - [ -0.668914820000000, -2.722141340000000, 0.766587590000000 ] - [ 0.148602810000000, 0.899989360000000, -2.402027260000000 ]- # 19 (O) - [ -3.074889080000000, 0.721352810000000, -0.171629980000000 ] - [ 0.598524560000000, -1.917586330000000, -0.238613510000000 ] - [ -0.221691820000000, -0.115180640000000, -1.869660450000000 ]- # 20 (O) - [ -2.203717750000000, 0.117185970000000, -0.460445350000000 ] - [ 0.083377490000000, -2.136520010000000, 0.707078860000000 ] - [ -0.491447510000000, 0.734821470000000, -2.803353500000000 ]- # 21 (O) - [ -2.533714760000000, 0.670696740000000, 0.110898440000000 ] - [ 0.668914820000000, -2.722141340000000, -0.766587590000000 ] - [ 0.148602810000000, -0.899989360000000, -2.402027260000000 ]- # 22 (O) - [ -3.074889080000000, 0.721352810000000, -0.171629980000000 ] - [ 0.598524560000000, -1.917586330000000, -0.238613510000000 ] - [ -0.221691820000000, -0.115180640000000, -1.869660450000000 ]- # 23 (O) - [ -2.203717750000000, -0.117185970000000, -0.460445350000000 ] - [ -0.083377490000000, -2.136520010000000, -0.707078860000000 ] - [ -0.491447510000000, -0.734821470000000, -2.803353500000000 ]- # 24 (O) - 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