# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07322f21-7648-4689-9c66-67eac2876118/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 Sr3La2Cl12 / C2/c (15) / materials id 768615](https://mdr.nims.go.jp/datasets/86ddcbf5-6f71-498d-a543-4d7c266eaa44) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.871481825000000, -6.936268310000000, -0.009410740000000 ] # a - [ 4.871481825000000, 6.936268310000000, -0.009410740000000 ] # b - [ -4.842956500000000, 0.000000000000000, 14.509481030000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.209970780000000, 0.459988780000000, 0.920004290000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.459988780000000, 0.209970780000000, 0.420004290000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.124958790000000, 0.875041210000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.875041210000000, 0.124958790000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.540011220000000, 0.790029220000000, 0.579995710000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.790029220000000, 0.540011220000000, 0.079995710000000 ] mass: 87.620000 - symbol: La # 7 coordinates: [ 0.046539170000000, 0.296553990000000, 0.593054640000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.296553990000000, 0.046539170000000, 0.093054640000000 ] mass: 138.905470 - symbol: La # 9 coordinates: [ 0.703446010000000, 0.953460830000000, 0.906945360000000 ] mass: 138.905470 - symbol: La # 10 coordinates: [ 0.953460830000000, 0.703446010000000, 0.406945360000000 ] mass: 138.905470 - symbol: Cl # 11 coordinates: [ 0.019958580000000, 0.508218940000000, 0.750055490000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.230176780000000, 0.241894660000000, 0.750052610000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.340239640000000, 0.849257180000000, 0.921634190000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.684976380000000, 0.160602400000000, 0.577864700000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.081349240000000, 0.072444240000000, 0.921633910000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.392869770000000, 0.417333870000000, 0.577835140000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.508218940000000, 0.019958580000000, 0.250055490000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.582666130000000, 0.607130230000000, 0.922164860000000 ] mass: 35.453000 - 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symbol: Sr # 2 coordinates: [ 0.917489890000000, 0.625009000000000, 0.920004290000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.417489890000000, 0.374991000000000, 0.420004290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.917489890000000, 0.374991000000000, 0.420004290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.875041210000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.875041210000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.250000000000000, 0.624958790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.624958790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.332510110000000, 0.125009000000000, 0.579995710000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.832510110000000, 0.125009000000000, 0.579995710000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.332510110000000, 0.874991000000000, 0.079995710000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.832510110000000, 0.874991000000000, 0.079995710000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.167489890000000, 0.125009000000000, 0.920004290000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.667489890000000, 0.125009000000000, 0.920004290000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.167489890000000, 0.874991000000000, 0.420004290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 16 coordinates: [ 0.667489890000000, 0.874991000000000, 0.420004290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.375041210000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.375041210000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.124958790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.124958790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 21 coordinates: [ 0.082510110000000, 0.625009000000000, 0.579995710000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 22 coordinates: [ 0.582510110000000, 0.625009000000000, 0.579995710000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 23 coordinates: [ 0.082510110000000, 0.374991000000000, 0.079995710000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 24 coordinates: [ 0.582510110000000, 0.374991000000000, 0.079995710000000 ] mass: 87.620000 reduced_to: 11 - symbol: La # 25 coordinates: [ 0.335773290000000, 0.625007410000000, 0.593054640000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.835773290000000, 0.625007410000000, 0.593054640000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.335773290000000, 0.374992590000000, 0.093054640000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.835773290000000, 0.374992590000000, 0.093054640000000 ] mass: 138.905470 reduced_to: 27 - 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