# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6eaa9ae1-8453-40f9-bd80-746489a2b0d1/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 BaTi(SiO3)3 / P-6c2 (188) / materials id 6661](https://mdr.nims.go.jp/datasets/8792421b-67d1-46cc-94a1-d5d25bcb64bd) ## 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: "P-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.647954160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.323977080000000, 5.757297190000000, 0.000000000000000 ] # b - 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symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.643148300000000, -0.549993120000000, -0.124172000000000 ] - [ -0.407781960000000, -2.228255640000000, -0.986039110000000 ] - [ -0.189731120000000, -1.228248430000000, -2.655854960000000 ]- # 2 (O) - [ -1.643148300000000, 0.549993120000000, -0.124172000000000 ] - [ 0.407781960000000, -2.228255640000000, 0.986039110000000 ] - [ -0.189731120000000, 1.228248430000000, -2.655854960000000 ]- # 3 (O) - [ -2.496707580150427, -0.085020719926141, 0.916020919014710 ] - [ 0.057190439388097, -1.374696359849573, 0.385483448640578 ] - [ 1.158559901753961, 0.449812245070359, -2.655854960000000 ]- # 4 (O) - [ -1.667250029849573, 0.421697100828263, 0.791848919014709 ] - [ 0.563908259395171, -2.204153910150426, -0.600555661359422 ] - [ 0.968828781753961, -0.778436184929641, -2.655854960000000 ]- # 5 (O) - [ -2.496707580150427, -0.085020719926141, -0.916020919014710 ] - [ 0.057190439388097, -1.374696359849573, -0.385483448640578 ] - [ -1.158559901753961, -0.449812245070359, -2.655854960000000 ]- # 6 (O) - [ -1.643148300000000, -0.549993120000000, 0.124172000000000 ] - [ -0.407781960000000, -2.228255640000000, 0.986039110000000 ] - [ 0.189731120000000, 1.228248430000000, -2.655854960000000 ]- # 7 (O) - [ -1.667250029849573, -0.421697100828263, 0.791848919014709 ] - [ -0.563908259395171, -2.204153910150426, 0.600555661359422 ] - [ 0.968828781753961, 0.778436184929641, -2.655854960000000 ]- # 8 (O) - [ -2.496707580150427, 0.085020719926141, -0.916020919014710 ] - [ -0.057190439388097, -1.374696359849573, 0.385483448640578 ] - [ -1.158559901753961, 0.449812245070359, -2.655854960000000 ]- # 9 (O) - [ -1.518125110000000, 0.678286100000000, 0.000000000000000 ] - [ 0.387139860000000, -2.944150150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277186660000000 ]- # 10 (O) - [ -2.126300916487255, -0.738270326419938, 0.000000000000000 ] - [ -1.029416564330736, -2.335974343512745, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277186660000000 ]- # 11 (O) - [ -3.048986863512745, 0.496703585563480, 0.000000000000000 ] - [ 0.205557345831286, -1.413288396487255, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277186660000000 ]- # 12 (O) - [ -1.518125110000000, -0.678286100000000, 0.000000000000000 ] - [ -0.387139860000000, -2.944150150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277186660000000 ]- # 13 (O) - [ -1.667250029849573, -0.421697100828263, -0.791848919014709 ] - [ -0.563908259395171, -2.204153910150426, -0.600555661359422 ] - [ -0.968828781753961, -0.778436184929641, -2.655854960000000 ]- # 14 (O) - [ -2.126300916487255, 0.738270326419938, 0.000000000000000 ] - [ 1.029416564330736, -2.335974343512745, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277186660000000 ]- # 15 (O) - [ -3.048986863512745, -0.496703585563480, 0.000000000000000 ] - [ -0.205557345831286, -1.413288396487255, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277186660000000 ]- # 16 (O) - [ -2.496707580150427, 0.085020719926141, 0.916020919014710 ] - [ -0.057190439388097, -1.374696359849573, -0.385483448640578 ] - [ 1.158559901753961, -0.449812245070359, -2.655854960000000 ]- # 17 (O) - [ -1.643148300000000, 0.549993120000000, 0.124172000000000 ] - [ 0.407781960000000, -2.228255640000000, -0.986039110000000 ] - [ 0.189731120000000, -1.228248430000000, -2.655854960000000 ]- # 18 (O) - [ -1.667250029849573, 0.421697100828263, -0.791848919014709 ] - [ 0.563908259395171, -2.204153910150426, 0.600555661359422 ] - [ -0.968828781753961, 0.778436184929641, -2.655854960000000 ]- # 19 (Si) - [ 2.844821860000000, -0.208592520000000, 0.000000000000000 ] - [ 0.484674010000000, 4.068255070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860722340000000 ]- # 20 (Si) - [ 3.881943559648699, -0.114108482201315, 0.000000000000000 ] - [ -0.807375011725381, 3.031133370351301, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860722340000000 ]- # 21 (Si) - [ 3.642849975351302, 0.945415758273544, 0.000000000000000 ] - [ 0.252149227186844, 3.270226954648699, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860722340000000 ]- # 22 (Si) - [ 3.881943559648699, 0.114108482201315, 0.000000000000000 ] - [ 0.807375011725381, 3.031133370351301, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860722340000000 ]- # 23 (Si) - [ 3.642849975351302, -0.945415758273544, 0.000000000000000 ] - [ -0.252149227186844, 3.270226954648699, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860722340000000 ]- # 24 (Si) - [ 2.844821860000000, 0.208592520000000, 0.000000000000000 ] - [ -0.484674010000000, 4.068255070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860722340000000 ]- # 25 (Ti) - [ 4.852438670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.852438670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.031827540000000 ]- # 26 (Ti) - [ 4.852438670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.852438670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.031827540000000 ]- # 27 (Ba) - [ 3.085570660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.085570660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.152695190000000 ]- # 28 (Ba) - [ 3.085570660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.085570660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.152695190000000 ]dielectric_constant: - [ 3.301457180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.301457190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.545921650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0899967300000000, 0.0022967100000000, 0.0310392400000000 ] - 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