# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30f5f4c3-d6a6-47e0-993f-f487c3e17e11/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 TiO2 / Pbca (61) / materials id 1840](https://mdr.nims.go.jp/datasets/b1cb553d-d8bd-40ac-aee4-ab1d35077d4f) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.129134370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.183258130000000, 0.000000000000000 ] # b - 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symbol: Ti # 75 coordinates: [ 0.180808385000000, 0.628934030000000, 0.952164100000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.680808385000000, 0.628934030000000, 0.952164100000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.430808385000000, 0.871065970000000, 0.047835900000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 78 coordinates: [ 0.930808385000000, 0.871065970000000, 0.047835900000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 79 coordinates: [ 0.430808385000000, 0.871065970000000, 0.547835900000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 80 coordinates: [ 0.930808385000000, 0.871065970000000, 0.547835900000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 81 coordinates: [ 0.430808385000000, 0.628934030000000, 0.297835900000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 82 coordinates: [ 0.930808385000000, 0.628934030000000, 0.297835900000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 83 coordinates: [ 0.430808385000000, 0.628934030000000, 0.797835900000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 84 coordinates: [ 0.930808385000000, 0.628934030000000, 0.797835900000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.180808385000000, 0.871065970000000, 0.202164100000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.680808385000000, 0.871065970000000, 0.202164100000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.180808385000000, 0.871065970000000, 0.702164100000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.680808385000000, 0.871065970000000, 0.702164100000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.319191615000000, 0.371065970000000, 0.047835900000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 90 coordinates: [ 0.819191615000000, 0.371065970000000, 0.047835900000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 91 coordinates: [ 0.319191615000000, 0.371065970000000, 0.547835900000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 92 coordinates: [ 0.819191615000000, 0.371065970000000, 0.547835900000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 93 coordinates: [ 0.069191615000000, 0.128934030000000, 0.452164100000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 94 coordinates: [ 0.569191615000000, 0.128934030000000, 0.452164100000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 95 coordinates: [ 0.069191615000000, 0.128934030000000, 0.952164100000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 96 coordinates: [ 0.569191615000000, 0.128934030000000, 0.952164100000000 ] mass: 47.867000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -3.509733130000000, 1.284116020000000, -0.059508620000000 ] - [ 1.584290080000000, -3.253553950000000, 1.526589450000000 ] - [ -0.037317820000000, 1.374477560000000, -2.811317620000000 ]- # 2 (O) - [ -3.509733130000000, -1.284116020000000, 0.059508620000000 ] - [ -1.584290080000000, -3.253553950000000, 1.526589450000000 ] - [ 0.037317820000000, 1.374477560000000, -2.811317620000000 ]- # 3 (O) - [ -3.509733130000000, 1.284116020000000, 0.059508620000000 ] - [ 1.584290080000000, -3.253553950000000, -1.526589450000000 ] - 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[ 0.862924620000000, -0.055850780000000, 6.116469620000000 ]- # 19 (Ti) - [ 6.069160130000000, 0.277978860000000, 1.187216780000000 ] - [ 0.050604600000000, 6.747054500000000, -0.025267690000000 ] - [ 0.862924620000000, 0.055850780000000, 6.116469620000000 ]- # 20 (Ti) - [ 6.069160130000000, -0.277978860000000, -1.187216780000000 ] - [ -0.050604600000000, 6.747054500000000, -0.025267690000000 ] - [ -0.862924620000000, 0.055850780000000, 6.116469620000000 ]- # 21 (Ti) - [ 6.069160130000000, 0.277978860000000, -1.187216780000000 ] - [ 0.050604600000000, 6.747054500000000, 0.025267690000000 ] - [ -0.862924620000000, -0.055850780000000, 6.116469620000000 ]- # 22 (Ti) - [ 6.069160130000000, -0.277978860000000, 1.187216780000000 ] - [ -0.050604600000000, 6.747054500000000, 0.025267690000000 ] - [ 0.862924620000000, -0.055850780000000, 6.116469620000000 ]- # 23 (Ti) - [ 6.069160130000000, 0.277978860000000, 1.187216780000000 ] - [ 0.050604600000000, 6.747054500000000, -0.025267690000000 ] - [ 0.862924620000000, 0.055850780000000, 6.116469620000000 ]- # 24 (Ti) - 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