# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8568ed8a-d154-47c9-8b2d-96b012bbdc66/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 K6Ti2O7 / P2_1/c (14) / materials id 5455](https://mdr.nims.go.jp/datasets/5ea03015-9324-462c-bc65-a73869a1926f) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.585281130000000, 0.000000000000000, 0.009625130000000 ] # a - [ 0.000000000000000, 9.289925200000001, 0.000000000000000 ] # b - 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symbol: Ti # 117 coordinates: [ 0.154804505000000, 0.322279015000000, 0.367153480000000 ] mass: 47.867000 reduced_to: 117 - symbol: Ti # 118 coordinates: [ 0.654804505000000, 0.322279015000000, 0.367153480000000 ] mass: 47.867000 reduced_to: 117 - symbol: Ti # 119 coordinates: [ 0.154804505000000, 0.822279015000000, 0.367153480000000 ] mass: 47.867000 reduced_to: 117 - symbol: Ti # 120 coordinates: [ 0.654804505000000, 0.822279015000000, 0.367153480000000 ] mass: 47.867000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -0.942780840000000, -0.484859610000000, -0.539000550000000 ] - [ -0.541109540000000, -2.631277610000000, -1.620995310000000 ] - [ -0.598453040000000, -1.584804770000000, -2.361698560000000 ]- # 2 (O) - [ -0.942780840000000, 0.484859610000000, -0.539000550000000 ] - [ 0.541109540000000, -2.631277610000000, 1.620995310000000 ] - [ -0.598453040000000, 1.584804770000000, -2.361698560000000 ]- # 3 (O) - [ -2.999499330000000, -0.314256560000000, 0.065108980000000 ] - [ -0.322307770000000, -1.254467290000000, -0.092123120000000 ] - [ -0.014157510000000, -0.088221290000000, -1.204416360000000 ]- # 4 (O) - [ -2.999499330000000, 0.314256560000000, 0.065108980000000 ] - [ 0.322307770000000, -1.254467290000000, 0.092123120000000 ] - [ -0.014157510000000, 0.088221290000000, -1.204416360000000 ]- # 5 (O) - [ -1.683838400000000, 0.648805640000000, -0.330107840000000 ] - [ 0.695967220000000, -2.319942570000000, 0.489853150000000 ] - [ -0.281960050000000, 0.372088670000000, -1.363016110000000 ]- # 6 (O) - [ -1.683838400000000, -0.648805640000000, -0.330107840000000 ] - [ -0.695967220000000, -2.319942570000000, -0.489853150000000 ] - [ -0.281960050000000, -0.372088670000000, -1.363016110000000 ]- # 7 (O) - [ -1.683838400000000, 0.648805640000000, -0.330107840000000 ] - [ 0.695967220000000, -2.319942570000000, 0.489853150000000 ] - [ -0.281960050000000, 0.372088670000000, -1.363016110000000 ]- # 8 (O) - [ -1.683838400000000, -0.648805640000000, -0.330107840000000 ] - [ -0.695967220000000, -2.319942570000000, -0.489853150000000 ] - [ -0.281960050000000, -0.372088670000000, -1.363016110000000 ]- # 9 (O) - [ -1.315114790000000, -0.106923070000000, 0.527155260000000 ] - [ -0.133531280000000, -1.368433710000000, 0.346033280000000 ] - [ 0.570479170000000, 0.404207780000000, -2.738667100000000 ]- # 10 (O) - [ -1.315114790000000, 0.106923070000000, 0.527155260000000 ] - [ 0.133531280000000, -1.368433710000000, -0.346033280000000 ] - [ 0.570479170000000, -0.404207780000000, -2.738667100000000 ]- # 11 (O) - [ -1.315114790000000, -0.106923070000000, 0.527155260000000 ] - [ -0.133531280000000, -1.368433710000000, 0.346033280000000 ] - [ 0.570479170000000, 0.404207780000000, -2.738667100000000 ]- # 12 (O) - [ -1.315114790000000, 0.106923070000000, 0.527155260000000 ] - [ 0.133531280000000, -1.368433710000000, -0.346033280000000 ] - [ 0.570479170000000, -0.404207780000000, -2.738667100000000 ]- # 13 (O) - [ -2.999499330000000, 0.314256560000000, 0.065108980000000 ] - [ 0.322307770000000, -1.254467290000000, 0.092123120000000 ] - [ -0.014157510000000, 0.088221290000000, -1.204416360000000 ]- # 14 (O) - [ -2.999499330000000, -0.314256560000000, 0.065108980000000 ] - [ -0.322307770000000, -1.254467290000000, -0.092123120000000 ] - [ -0.014157510000000, -0.088221290000000, -1.204416360000000 ]- # 15 (K) - [ 1.060643760000000, -0.056912540000000, 0.021428160000000 ] - [ -0.060179380000000, 1.338407550000000, 0.039818870000000 ] - [ 0.027628760000000, -0.042182030000000, 1.194492100000000 ]- # 16 (K) - [ 1.060643760000000, 0.056912540000000, 0.021428160000000 ] - [ 0.060179380000000, 1.338407550000000, -0.039818870000000 ] - [ 0.027628760000000, 0.042182030000000, 1.194492100000000 ]- # 17 (K) - [ 1.289276760000000, -0.124331800000000, -0.039624070000000 ] - [ -0.124816980000000, 1.068517470000000, -0.104932410000000 ] - [ 0.055279820000000, -0.093895380000000, 1.115079270000000 ]- # 18 (K) - [ 1.289276760000000, 0.124331800000000, -0.039624070000000 ] - [ 0.124816980000000, 1.068517470000000, 0.104932410000000 ] - [ 0.055279820000000, 0.093895380000000, 1.115079270000000 ]- # 19 (K) - [ 1.289276760000000, -0.124331800000000, -0.039624070000000 ] - [ -0.124816980000000, 1.068517470000000, -0.104932410000000 ] - [ 0.055279820000000, -0.093895380000000, 1.115079270000000 ]- # 20 (K) - [ 1.289276760000000, 0.124331800000000, -0.039624070000000 ] - [ 0.124816980000000, 1.068517470000000, 0.104932410000000 ] - [ 0.055279820000000, 0.093895380000000, 1.115079270000000 ]- # 21 (K) - [ 1.230658390000000, 0.064571210000000, -0.041811180000000 ] - [ 0.133620060000000, 1.065349830000000, -0.151846900000000 ] - [ -0.106659610000000, -0.177992020000000, 1.145191150000000 ]- # 22 (K) - [ 1.230658390000000, -0.064571210000000, -0.041811180000000 ] - [ -0.133620060000000, 1.065349830000000, 0.151846900000000 ] - [ -0.106659610000000, 0.177992020000000, 1.145191150000000 ]- # 23 (K) - [ 1.230658390000000, 0.064571210000000, -0.041811180000000 ] - [ 0.133620060000000, 1.065349830000000, -0.151846900000000 ] - [ -0.106659610000000, -0.177992020000000, 1.145191150000000 ]- # 24 (K) - 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