# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05e4fcde-47d4-4037-b9fe-098ac9a4a6d3/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 BaNa2(SiO3)2 / P2_1 (4) / materials id 556806](https://mdr.nims.go.jp/datasets/fd03aa86-c308-4da8-a1f7-d416a348a057) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.712463360000000, 0.000000000000000, 0.010107480000000 ] # a - [ 0.000000000000000, 4.774300269999999, 0.000000000000000 ] # b - [ -0.267216680000000, 0.000000000000000, 11.390245200000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.748922950000000, 0.260105450000000, 0.903507290000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.251077050000000, 0.760105450000000, 0.096492710000000 ] mass: 137.327000 - symbol: Na # 3 coordinates: [ 0.817111800000000, 0.244182060000000, 0.514578960000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.300853120000000, 0.246257900000000, 0.321192510000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.182888200000000, 0.744182060000000, 0.485421040000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.699146880000000, 0.746257900000000, 0.678807490000000 ] mass: 22.989769 - symbol: Si # 7 coordinates: [ 0.779679390000000, 0.195754270000000, 0.193835860000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.679136270000000, 0.704061250000000, 0.346752340000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.220320610000000, 0.695754270000000, 0.806164140000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.320863730000000, 0.204061250000000, 0.653247660000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.598292900000000, 0.249158570000000, 0.679147590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.251237110000000, 0.867865820000000, 0.679737720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.224228740000000, 0.265373570000000, 0.522083340000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.540653370000000, 0.222939720000000, 0.116255730000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.013774610000000, 0.275116460000000, 0.124034550000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.170729740000000, 0.370184930000000, 0.757049980000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.986225390000000, 0.775116460000000, 0.875965450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.401707100000000, 0.749158570000000, 0.320852410000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.775771260000000, 0.765373570000000, 0.477916660000000 ] mass: 15.999400 - 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symbol: Na # 3 coordinates: [ 0.817111800000000, 0.244182060000000, 0.514578960000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.300853120000000, 0.246257900000000, 0.321192510000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.182888200000000, 0.744182060000000, 0.485421040000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.699146880000000, 0.746257900000000, 0.678807490000000 ] mass: 22.989769 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.779679390000000, 0.195754270000000, 0.193835860000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.679136270000000, 0.704061250000000, 0.346752340000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.220320610000000, 0.695754270000000, 0.806164140000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.320863730000000, 0.204061250000000, 0.653247660000000 ] mass: 28.085500 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.598292900000000, 0.249158570000000, 0.679147590000000 ] mass: 15.999400 reduced_to: 11 - 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symbol: O # 21 coordinates: [ 0.748762890000000, 0.367865820000000, 0.320262280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.459346630000000, 0.722939720000000, 0.883744270000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 11.424926720000000, 0.000000000000000, 0.020214960000000 ] # a - [ 0.000000000000000, 14.322900810000000, 0.000000000000000 ] # b - [ -0.267216680000000, 0.000000000000000, 11.390245200000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.374461475000000, 0.086701816666667, 0.903507290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.874461475000000, 0.086701816666667, 0.903507290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.374461475000000, 0.420035150000000, 0.903507290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.874461475000000, 0.420035150000000, 0.903507290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.374461475000000, 0.753368483333333, 0.903507290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.874461475000000, 0.753368483333333, 0.903507290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.125538525000000, 0.253368483333333, 0.096492710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.625538525000000, 0.253368483333333, 0.096492710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.125538525000000, 0.586701816666667, 0.096492710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.625538525000000, 0.586701816666667, 0.096492710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.125538525000000, 0.920035150000000, 0.096492710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.625538525000000, 0.920035150000000, 0.096492710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.408555900000000, 0.081394020000000, 0.514578960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.908555900000000, 0.081394020000000, 0.514578960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.408555900000000, 0.414727353333333, 0.514578960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.908555900000000, 0.414727353333333, 0.514578960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.408555900000000, 0.748060686666667, 0.514578960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.908555900000000, 0.748060686666667, 0.514578960000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.150426560000000, 0.082085966666667, 0.321192510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.650426560000000, 0.082085966666667, 0.321192510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.150426560000000, 0.415419300000000, 0.321192510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.650426560000000, 0.415419300000000, 0.321192510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.150426560000000, 0.748752633333333, 0.321192510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.650426560000000, 0.748752633333333, 0.321192510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.091444100000000, 0.248060686666667, 0.485421040000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.591444100000000, 0.248060686666667, 0.485421040000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.091444100000000, 0.581394020000000, 0.485421040000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.591444100000000, 0.581394020000000, 0.485421040000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.091444100000000, 0.914727353333333, 0.485421040000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.591444100000000, 0.914727353333333, 0.485421040000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.349573440000000, 0.248752633333333, 0.678807490000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.849573440000000, 0.248752633333333, 0.678807490000000 ] mass: 22.989769 reduced_to: 31 - 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symbol: Si # 42 coordinates: [ 0.889839695000000, 0.731918090000000, 0.193835860000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 43 coordinates: [ 0.339568135000000, 0.234687083333333, 0.346752340000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.839568135000000, 0.234687083333333, 0.346752340000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.339568135000000, 0.568020416666667, 0.346752340000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 46 coordinates: [ 0.839568135000000, 0.568020416666667, 0.346752340000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 47 coordinates: [ 0.339568135000000, 0.901353750000000, 0.346752340000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 48 coordinates: [ 0.839568135000000, 0.901353750000000, 0.346752340000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 49 coordinates: [ 0.110160305000000, 0.231918090000000, 0.806164140000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.610160305000000, 0.231918090000000, 0.806164140000000 ] mass: 28.085500 reduced_to: 49 - 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symbol: O # 123 coordinates: [ 0.374381445000000, 0.455955273333333, 0.320262280000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.874381445000000, 0.455955273333333, 0.320262280000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.374381445000000, 0.789288606666667, 0.320262280000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.874381445000000, 0.789288606666667, 0.320262280000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.229673315000000, 0.240979906666667, 0.883744270000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.729673315000000, 0.240979906666667, 0.883744270000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.229673315000000, 0.574313240000000, 0.883744270000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.729673315000000, 0.574313240000000, 0.883744270000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.229673315000000, 0.907646573333333, 0.883744270000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.729673315000000, 0.907646573333333, 0.883744270000000 ] mass: 15.999400 reduced_to: 127born_effective_charge:- # 1 (Ba) - [ 2.498148680000000, -0.122003680000000, 0.098950610000000 ] - [ -0.089685340000000, 2.652228920000000, -0.057271830000000 ] - [ 0.004000080000000, -0.035740280000000, 2.546249060000000 ]- # 2 (Ba) - [ 2.498148680000000, 0.122003680000000, 0.098950610000000 ] - [ 0.089685340000000, 2.652228920000000, 0.057271830000000 ] - [ 0.004000080000000, 0.035740280000000, 2.546249060000000 ]- # 3 (Na) - [ 1.041385160000000, 0.003008890000000, -0.003094730000000 ] - [ -0.001497420000000, 1.019162120000000, -0.013493730000000 ] - [ 0.046389050000000, -0.024249160000000, 1.136867800000000 ]- # 4 (Na) - [ 1.137571840000000, 0.012222200000000, 0.008546300000000 ] - [ 0.012278530000000, 1.068309200000000, 0.010252540000000 ] - [ -0.049842250000000, 0.004971080000000, 1.172735500000000 ]- # 5 (Na) - [ 1.041385160000000, -0.003008890000000, -0.003094730000000 ] - [ 0.001497420000000, 1.019162120000000, 0.013493730000000 ] - [ 0.046389050000000, 0.024249160000000, 1.136867800000000 ]- # 6 (Na) - [ 1.137571840000000, -0.012222200000000, 0.008546300000000 ] - [ -0.012278530000000, 1.068309200000000, -0.010252540000000 ] - [ -0.049842250000000, -0.004971080000000, 1.172735500000000 ]- # 7 (Si) - [ 2.796328800000000, 0.045497620000000, -0.195173860000000 ] - [ -0.069671410000000, 2.834847500000000, 0.096610620000000 ] - [ -0.037202390000000, -0.221347730000000, 2.797824890000000 ]- # 8 (Si) - [ 2.577215530000000, -0.071570710000000, -0.012781470000000 ] - [ 0.050696860000000, 3.016913080000000, -0.152425810000000 ] - [ 0.115333980000000, 0.166289550000000, 3.054694080000000 ]- # 9 (Si) - [ 2.796328800000000, -0.045497620000000, -0.195173860000000 ] - [ 0.069671410000000, 2.834847500000000, -0.096610620000000 ] - [ -0.037202390000000, 0.221347730000000, 2.797824890000000 ]- # 10 (Si) - [ 2.577215530000000, 0.071570710000000, -0.012781470000000 ] - [ -0.050696860000000, 3.016913080000000, 0.152425810000000 ] - [ 0.115333980000000, -0.166289550000000, 3.054694080000000 ]- # 11 (O) - [ -1.967443470000000, -0.051298500000000, -0.317798950000000 ] - [ -0.072069700000000, -1.350788850000000, -0.065930290000000 ] - [ -0.211742150000000, -0.014554520000000, -1.768809490000000 ]- # 12 (O) - [ -1.146417390000000, -0.262606840000000, 0.157635800000000 ] - [ -0.296571300000000, -2.316701680000000, 0.709963390000000 ] - [ 0.086458430000000, 0.586474970000000, -1.838761120000000 ]- # 13 (O) - [ -1.379226210000000, 0.016735820000000, -0.169985490000000 ] - [ 0.046739840000000, -1.375652750000000, 0.088082790000000 ] - [ -0.320259280000000, 0.138349340000000, -2.189125990000000 ]- # 14 (O) - [ -1.982697140000000, -0.088264980000000, -0.135225710000000 ] - [ -0.085900860000000, -1.566449220000000, 0.016021520000000 ] - [ -0.194856420000000, 0.065392350000000, -1.724731120000000 ]- # 15 (O) - [ -2.105487350000000, -0.214316100000000, 0.183300250000000 ] - [ -0.185721050000000, -1.773042750000000, 0.058612290000000 ] - [ 0.210067290000000, 0.115143510000000, -1.526895590000000 ]- # 16 (O) - [ -1.469378470000000, 0.133091370000000, 0.385627220000000 ] - [ 0.169032160000000, -2.208825550000000, -0.728660720000000 ] - [ 0.351653680000000, -0.578464560000000, -1.660048000000000 ]- # 17 (O) - [ -2.105487350000000, 0.214316100000000, 0.183300250000000 ] - [ 0.185721050000000, -1.773042750000000, -0.058612290000000 ] - [ 0.210067290000000, -0.115143510000000, -1.526895590000000 ]- # 18 (O) - [ -1.967443470000000, 0.051298500000000, -0.317798950000000 ] - [ 0.072069700000000, -1.350788850000000, 0.065930290000000 ] - [ -0.211742150000000, 0.014554520000000, -1.768809490000000 ]- # 19 (O) - [ -1.379226210000000, -0.016735820000000, -0.169985490000000 ] - [ -0.046739840000000, -1.375652750000000, -0.088082790000000 ] - [ -0.320259280000000, -0.138349340000000, -2.189125990000000 ]- # 20 (O) - [ -1.469378470000000, -0.133091370000000, 0.385627220000000 ] - [ -0.169032160000000, -2.208825550000000, 0.728660720000000 ] - [ 0.351653680000000, 0.578464560000000, -1.660048000000000 ]- # 21 (O) - [ -1.146417390000000, 0.262606840000000, 0.157635800000000 ] - [ 0.296571300000000, -2.316701680000000, -0.709963390000000 ] - [ 0.086458430000000, -0.586474970000000, -1.838761120000000 ]- # 22 (O) - [ -1.982697140000000, 0.088264980000000, -0.135225710000000 ] - [ 0.085900860000000, -1.566449220000000, -0.016021520000000 ] - [ -0.194856420000000, -0.065392350000000, -1.724731120000000 ]dielectric_constant: - [ 2.738980210000000, 0.000000000000000, 0.015182130000000 ] - [ 0.000000000000000, 2.779615360000000, 0.000000000000000 ] - [ 0.015183490000000, 0.000000000000000, 2.806904110000000 ]displacements:- atom: 1 displacement: [ 0.0099999843466278, 0.0000000000000000, 0.0000176937050470 ] forces: - [ -0.0471496600000000, 0.0088901800000000, -0.0031283000000000 ] - [ 0.0055565900000000, 0.0000102300000000, -0.0001809700000000 ] - [ -0.0040345300000000, 0.0001965200000000, -0.0003413800000000 ] - [ 0.0014058400000000, -0.0001411500000000, -0.0002641000000000 ] - 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