# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a6dd159-2635-4bd0-aa65-19742291daba/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 BaTiO3 / R3m (160) / materials id 5020](https://mdr.nims.go.jp/datasets/6c7da096-efb2-4f1f-834b-3092e09d59a2) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ti # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.089355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.089355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.089355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.089355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.589355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.589355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.589355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.589355285000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.256021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.256021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.756021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.756021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756021955000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ba # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666753975000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833420640000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500087310000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500087310000000 ] mass: 137.327000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -3.714696850000000, 1.007755870000000, 1.282545350000000 ] - [ 1.007755870000000, -2.551040610000000, -0.740477900000000 ] - [ 1.115431080000000, -0.643994440000000, -2.795984330000000 ]- # 2 (O) - [ -1.969212485767111, 0.000000000161045, -0.000000004316645 ] - [ -0.000000005048762, -4.296524974232891, 1.480955804860155 ] - [ 0.000000006377547, 1.287988871229326, -2.795984329999997 ]- # 3 (O) - [ -3.714696854232892, -1.007755865907257, -1.282545345683356 ] - [ -1.007755869205027, -2.551040605767112, -0.740477904860155 ] - 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