# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54469d01-91bf-45e8-8dfe-ee09375f2032/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 NaHSeO4 / P2_1/c (14) / materials id 644302](https://mdr.nims.go.jp/datasets/eae1f0b0-561c-4158-b45c-386e9539cb49) ## 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: - [ 5.262347150000000, 0.000000000000000, 0.054560470000000 ] # a - [ 0.000000000000000, 7.976519280000000, 0.000000000000000 ] # b - 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symbol: O # 25 coordinates: [ 0.777651390000000, 0.562030070000000, 0.636326300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.777651390000000, 0.937969930000000, 0.136326300000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.222348610000000, 0.437969930000000, 0.363673700000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.222348610000000, 0.062030070000000, 0.863673700000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.524694300000000, 0.000000000000000, 0.109120940000000 ] # a - [ 0.000000000000000, 15.953038560000000, 0.000000000000000 ] # b - [ -3.438073610000000, 0.000000000000000, 8.706344959999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250147535000000, 0.499648095000000, 0.706036920000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750147535000000, 0.499648095000000, 0.706036920000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250147535000000, 0.999648095000000, 0.706036920000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: O # 85 coordinates: [ 0.444195420000000, 0.421780040000000, 0.887245700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.944195420000000, 0.421780040000000, 0.887245700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.444195420000000, 0.921780040000000, 0.887245700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.944195420000000, 0.921780040000000, 0.887245700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.055804580000000, 0.171780040000000, 0.612754300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.555804580000000, 0.171780040000000, 0.612754300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.055804580000000, 0.671780040000000, 0.612754300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.555804580000000, 0.671780040000000, 0.612754300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.055804580000000, 0.078219960000000, 0.112754300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.555804580000000, 0.078219960000000, 0.112754300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.055804580000000, 0.578219960000000, 0.112754300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.555804580000000, 0.578219960000000, 0.112754300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.388825695000000, 0.281015035000000, 0.636326300000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.888825695000000, 0.281015035000000, 0.636326300000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.388825695000000, 0.781015035000000, 0.636326300000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.888825695000000, 0.781015035000000, 0.636326300000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.388825695000000, 0.468984965000000, 0.136326300000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.888825695000000, 0.468984965000000, 0.136326300000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.388825695000000, 0.968984965000000, 0.136326300000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.888825695000000, 0.968984965000000, 0.136326300000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.111174305000000, 0.218984965000000, 0.363673700000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.611174305000000, 0.218984965000000, 0.363673700000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.111174305000000, 0.718984965000000, 0.363673700000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.611174305000000, 0.718984965000000, 0.363673700000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.111174305000000, 0.031015035000000, 0.863673700000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.611174305000000, 0.031015035000000, 0.863673700000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.111174305000000, 0.531015035000000, 0.863673700000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.611174305000000, 0.531015035000000, 0.863673700000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.262110950000000, 0.089732360000000, 0.033592140000000 ] - [ -0.136901920000000, 1.148749050000000, -0.005214390000000 ] - [ 0.119415700000000, 0.060296330000000, 1.195137110000000 ]- # 2 (Na) - [ 1.262110950000000, -0.089732360000000, 0.033592140000000 ] - [ 0.136901920000000, 1.148749050000000, 0.005214390000000 ] - [ 0.119415700000000, -0.060296330000000, 1.195137110000000 ]- # 3 (Na) - [ 1.262110950000000, 0.089732360000000, 0.033592140000000 ] - [ -0.136901920000000, 1.148749050000000, -0.005214390000000 ] - [ 0.119415700000000, 0.060296330000000, 1.195137110000000 ]- # 4 (Na) - [ 1.262110950000000, -0.089732360000000, 0.033592140000000 ] - [ 0.136901920000000, 1.148749050000000, 0.005214390000000 ] - [ 0.119415700000000, -0.060296330000000, 1.195137110000000 ]- # 5 (H) - [ 0.769272260000000, -0.557367390000000, -0.085817540000000 ] - [ -0.932313630000000, 1.218402140000000, 0.086609120000000 ] - [ -0.288394100000000, 0.184287470000000, 0.346180350000000 ]- # 6 (H) - [ 0.769272260000000, 0.557367390000000, -0.085817540000000 ] - [ 0.932313630000000, 1.218402140000000, -0.086609120000000 ] - [ -0.288394100000000, -0.184287470000000, 0.346180350000000 ]- # 7 (H) - [ 0.769272260000000, -0.557367390000000, -0.085817540000000 ] - [ -0.932313630000000, 1.218402140000000, 0.086609120000000 ] - [ -0.288394100000000, 0.184287470000000, 0.346180350000000 ]- # 8 (H) - [ 0.769272260000000, 0.557367390000000, -0.085817540000000 ] - [ 0.932313630000000, 1.218402140000000, -0.086609120000000 ] - [ -0.288394100000000, -0.184287470000000, 0.346180350000000 ]- # 9 (Se) - [ 2.666997320000000, -0.293714230000000, -0.116394550000000 ] - [ 0.061368830000000, 3.339813130000000, 0.290925860000000 ] - [ -0.046337280000000, 0.305848260000000, 3.041052660000001 ]- # 10 (Se) - [ 2.666997320000000, 0.293714230000000, -0.116394550000000 ] - [ -0.061368830000000, 3.339813130000001, -0.290925860000000 ] - [ -0.046337280000000, -0.305848260000000, 3.041052660000001 ]- # 11 (Se) - [ 2.666997320000000, -0.293714230000000, -0.116394550000000 ] - [ 0.061368830000000, 3.339813130000001, 0.290925860000000 ] - [ -0.046337280000000, 0.305848260000000, 3.041052660000001 ]- # 12 (Se) - [ 2.666997320000000, 0.293714230000000, -0.116394550000000 ] - [ -0.061368830000000, 3.339813130000001, -0.290925860000000 ] - [ -0.046337280000000, -0.305848260000000, 3.041052660000001 ]- # 13 (O) - [ -1.158139130000000, 0.470292370000000, -0.004461340000000 ] - [ 0.477286230000000, -1.433859380000000, 0.019019390000000 ] - [ 0.011274810000000, -0.045845810000000, -1.004648820000000 ]- # 14 (O) - [ -1.158139130000000, -0.470292370000000, -0.004461340000000 ] - [ -0.477286230000000, -1.433859380000000, -0.019019390000000 ] - [ 0.011274810000000, 0.045845810000000, -1.004648820000000 ]- # 15 (O) - [ -1.158139130000000, 0.470292370000000, -0.004461340000000 ] - [ 0.477286230000000, -1.433859380000000, 0.019019390000000 ] - [ 0.011274810000000, -0.045845810000000, -1.004648820000000 ]- # 16 (O) - [ -1.158139130000000, -0.470292370000000, -0.004461340000000 ] - [ -0.477286230000000, -1.433859380000000, -0.019019390000000 ] - [ 0.011274810000000, 0.045845810000000, -1.004648820000000 ]- # 17 (O) - [ -1.302558540000000, 0.035477240000000, -0.348206920000000 ] - [ -0.135587260000000, -1.056300430000000, -0.158458980000000 ] - [ -0.415664380000000, -0.168866870000000, -1.192086070000000 ]- # 18 (O) - [ -1.302558540000000, -0.035477240000000, -0.348206920000000 ] - [ 0.135587260000000, -1.056300430000000, 0.158458980000000 ] - [ -0.415664380000000, 0.168866870000000, -1.192086070000000 ]- # 19 (O) - [ -1.302558540000000, 0.035477240000000, -0.348206920000000 ] - [ -0.135587260000000, -1.056300430000000, -0.158458980000000 ] - [ -0.415664380000000, -0.168866870000000, -1.192086070000000 ]- # 20 (O) - [ -1.302558540000000, -0.035477240000000, -0.348206920000000 ] - [ 0.135587260000000, -1.056300430000000, 0.158458980000000 ] - [ -0.415664380000000, 0.168866870000000, -1.192086070000000 ]- # 21 (O) - [ -1.080551990000000, 0.382318420000000, 0.306386180000000 ] - [ 0.475158370000000, -1.321160930000000, -0.388291810000000 ] - [ 0.297447580000000, -0.397189680000000, -1.540339520000000 ]- # 22 (O) - [ -1.080551990000000, -0.382318420000000, 0.306386180000000 ] - [ -0.475158370000000, -1.321160930000000, 0.388291810000000 ] - [ 0.297447580000000, 0.397189680000000, -1.540339520000001 ]- # 23 (O) - [ -1.080551990000000, 0.382318420000000, 0.306386180000000 ] - [ 0.475158370000000, -1.321160930000000, -0.388291810000000 ] - [ 0.297447580000000, -0.397189680000000, -1.540339520000001 ]- # 24 (O) - [ -1.080551990000000, -0.382318420000000, 0.306386180000000 ] - [ -0.475158370000000, -1.321160930000000, 0.388291810000000 ] - [ 0.297447580000000, 0.397189680000000, -1.540339520000001 ]- # 25 (O) - [ -1.157130860000000, 0.039357760000000, 0.214902030000000 ] - [ 0.088950070000000, -1.895643570000000, 0.204370960000000 ] - [ 0.322257650000000, 0.087630720000000, -0.845295730000000 ]- # 26 (O) - [ -1.157130860000000, -0.039357760000000, 0.214902030000000 ] - [ -0.088950070000000, -1.895643570000000, -0.204370960000000 ] - [ 0.322257650000000, -0.087630720000000, -0.845295730000000 ]- # 27 (O) - [ -1.157130860000000, 0.039357760000000, 0.214902030000000 ] - [ 0.088950070000000, -1.895643570000000, 0.204370960000000 ] - [ 0.322257650000000, 0.087630720000000, -0.845295730000000 ]- # 28 (O) - [ -1.157130860000000, -0.039357760000000, 0.214902030000000 ] - [ -0.088950070000000, -1.895643570000000, -0.204370960000000 ] - [ 0.322257650000000, -0.087630720000000, -0.845295730000000 ]dielectric_constant: - [ 2.472883340000000, 0.000000000000000, -0.022413820000000 ] - [ 0.000000000000000, 2.627099990000000, 0.000000000000000 ] - [ -0.022414280000000, 0.000000000000000, 2.498402720000000 ]displacements:- atom: 1 displacement: [ 0.0099994625572502, 0.0000000000000000, 0.0001036752919030 ] forces: - [ -0.0244377400000000, -0.0005585200000000, -0.0013143100000000 ] - 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