# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72eb4f55-b8c5-4732-8689-dab5b39e82b4/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 BeSiN2 / Pna2_1 (33) / materials id 7913](https://mdr.nims.go.jp/datasets/b2687f5a-b1c2-4631-a3ab-91e7d9900498) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.975525140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.744394240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.675585210000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.083006930000000, 0.625172520000000, 0.999858750000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.916993070000000, 0.374827480000000, 0.499858750000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.416993070000000, 0.125172520000000, 0.499858750000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.583006930000000, 0.874827480000000, 0.999858750000000 ] mass: 9.012182 - symbol: N # 5 coordinates: [ 0.583647140000000, 0.872901960000000, 0.378105850000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.079881340000000, 0.123028200000000, 0.374799400000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.416352860000000, 0.127098040000000, 0.878105850000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.916352860000000, 0.372901960000000, 0.878105850000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.420118660000000, 0.623028200000000, 0.874799400000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.920118660000000, 0.876971800000000, 0.874799400000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.579881340000000, 0.376971800000000, 0.374799400000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.083647140000000, 0.627098040000000, 0.378105850000000 ] mass: 14.006700 - symbol: Si # 13 coordinates: [ 0.085563480000000, 0.125062670000000, 0.999236000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.585563480000000, 0.374937330000000, 0.999236000000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.414436520000000, 0.625062670000000, 0.499236000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.914436520000000, 0.874937330000000, 0.499236000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.200983810123005, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.174082759333733, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.213876970493711 ] # c*unit_cell: lattice: - [ 4.975525140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.744394240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.675585210000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.083006930000000, 0.625172520000000, 0.999858750000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.916993070000000, 0.374827480000000, 0.499858750000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.416993070000000, 0.125172520000000, 0.499858750000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.583006930000000, 0.874827480000000, 0.999858750000000 ] mass: 9.012182 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.583647140000000, 0.872901960000000, 0.378105850000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.079881340000000, 0.123028200000000, 0.374799400000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.416352860000000, 0.127098040000000, 0.878105850000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.916352860000000, 0.372901960000000, 0.878105850000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.420118660000000, 0.623028200000000, 0.874799400000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.920118660000000, 0.876971800000000, 0.874799400000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.579881340000000, 0.376971800000000, 0.374799400000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.083647140000000, 0.627098040000000, 0.378105850000000 ] mass: 14.006700 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.085563480000000, 0.125062670000000, 0.999236000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.585563480000000, 0.374937330000000, 0.999236000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.414436520000000, 0.625062670000000, 0.499236000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.914436520000000, 0.874937330000000, 0.499236000000000 ] mass: 28.085500 reduced_to: 16supercell: lattice: - [ 9.951050280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.488788480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.351170420000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.041503465000000, 0.312586260000000, 0.499929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.541503465000000, 0.312586260000000, 0.499929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.041503465000000, 0.812586260000000, 0.499929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.541503465000000, 0.812586260000000, 0.499929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.041503465000000, 0.312586260000000, 0.999929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.541503465000000, 0.312586260000000, 0.999929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.041503465000000, 0.812586260000000, 0.999929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.541503465000000, 0.812586260000000, 0.999929375000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.458496535000000, 0.187413740000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.958496535000000, 0.187413740000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.458496535000000, 0.687413740000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.958496535000000, 0.687413740000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.458496535000000, 0.187413740000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 14 coordinates: [ 0.958496535000000, 0.187413740000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 15 coordinates: [ 0.458496535000000, 0.687413740000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 16 coordinates: [ 0.958496535000000, 0.687413740000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 17 coordinates: [ 0.208496535000000, 0.062586260000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.708496535000000, 0.062586260000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.208496535000000, 0.562586260000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 20 coordinates: [ 0.708496535000000, 0.562586260000000, 0.249929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 21 coordinates: [ 0.208496535000000, 0.062586260000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 22 coordinates: [ 0.708496535000000, 0.062586260000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 23 coordinates: [ 0.208496535000000, 0.562586260000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 24 coordinates: [ 0.708496535000000, 0.562586260000000, 0.749929375000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 25 coordinates: [ 0.291503465000000, 0.437413740000000, 0.499929375000000 ] mass: 9.012182 reduced_to: 25 - 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symbol: N # 80 coordinates: [ 0.960059330000000, 0.938485900000000, 0.937399700000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.289940670000000, 0.188485900000000, 0.187399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.789940670000000, 0.188485900000000, 0.187399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.289940670000000, 0.688485900000000, 0.187399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.789940670000000, 0.688485900000000, 0.187399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.289940670000000, 0.188485900000000, 0.687399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 86 coordinates: [ 0.789940670000000, 0.188485900000000, 0.687399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 87 coordinates: [ 0.289940670000000, 0.688485900000000, 0.687399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 88 coordinates: [ 0.789940670000000, 0.688485900000000, 0.687399700000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 89 coordinates: [ 0.041823570000000, 0.313549020000000, 0.189052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.541823570000000, 0.313549020000000, 0.189052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.041823570000000, 0.813549020000000, 0.189052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.541823570000000, 0.813549020000000, 0.189052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.041823570000000, 0.313549020000000, 0.689052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 94 coordinates: [ 0.541823570000000, 0.313549020000000, 0.689052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 95 coordinates: [ 0.041823570000000, 0.813549020000000, 0.689052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 96 coordinates: [ 0.541823570000000, 0.813549020000000, 0.689052925000000 ] mass: 14.006700 reduced_to: 89 - symbol: Si # 97 coordinates: [ 0.042781740000000, 0.062531335000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.542781740000000, 0.062531335000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.042781740000000, 0.562531335000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.542781740000000, 0.562531335000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.042781740000000, 0.062531335000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.542781740000000, 0.062531335000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.042781740000000, 0.562531335000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.542781740000000, 0.562531335000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.292781740000000, 0.187468665000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 106 coordinates: [ 0.792781740000000, 0.187468665000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 107 coordinates: [ 0.292781740000000, 0.687468665000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 108 coordinates: [ 0.792781740000000, 0.687468665000000, 0.499618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 109 coordinates: [ 0.292781740000000, 0.187468665000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 110 coordinates: [ 0.792781740000000, 0.187468665000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 111 coordinates: [ 0.292781740000000, 0.687468665000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 112 coordinates: [ 0.792781740000000, 0.687468665000000, 0.999618000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 113 coordinates: [ 0.207218260000000, 0.312531335000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.707218260000000, 0.312531335000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.207218260000000, 0.812531335000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.707218260000000, 0.812531335000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.207218260000000, 0.312531335000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 118 coordinates: [ 0.707218260000000, 0.312531335000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 119 coordinates: [ 0.207218260000000, 0.812531335000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 120 coordinates: [ 0.707218260000000, 0.812531335000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 121 coordinates: [ 0.457218260000000, 0.437468665000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.957218260000000, 0.437468665000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.457218260000000, 0.937468665000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.957218260000000, 0.937468665000000, 0.249618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.457218260000000, 0.437468665000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.957218260000000, 0.437468665000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.457218260000000, 0.937468665000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 128 coordinates: [ 0.957218260000000, 0.937468665000000, 0.749618000000000 ] mass: 28.085500 reduced_to: 121born_effective_charge:- # 1 (Be) - [ 1.632736630000000, 0.093560990000000, 0.020773410000000 ] - [ -0.036176830000000, 1.702232220000000, 0.094166100000000 ] - [ -0.064558670000000, -0.065224380000000, 1.741842440000000 ]- # 2 (Be) - [ 1.632736630000000, 0.093560990000000, -0.020773410000000 ] - [ -0.036176830000000, 1.702232220000000, -0.094166100000000 ] - [ 0.064558670000000, 0.065224380000000, 1.741842440000000 ]- # 3 (Be) - [ 1.632736630000000, -0.093560990000000, -0.020773410000000 ] - [ 0.036176830000000, 1.702232220000000, 0.094166100000000 ] - [ 0.064558670000000, -0.065224380000000, 1.741842440000000 ]- # 4 (Be) - [ 1.632736630000000, -0.093560990000000, 0.020773410000000 ] - [ 0.036176830000000, 1.702232220000000, -0.094166100000000 ] - [ -0.064558670000000, 0.065224380000000, 1.741842440000000 ]- # 5 (N) - [ -2.574832320000000, -0.132399200000000, -0.030155370000000 ] - [ -0.193058920000000, -2.365040830000000, 0.067021540000000 ] - [ -0.001378120000000, 0.056360810000000, -2.327059710000000 ]- # 6 (N) - [ -2.208244410000000, -0.025286070000000, 0.059675990000000 ] - [ -0.141545960000000, -2.363129370000000, 0.139124020000000 ] - [ 0.061113020000000, 0.145818990000000, -2.691631820000000 ]- # 7 (N) - [ -2.574832320000000, -0.132399200000000, 0.030155370000000 ] - [ -0.193058920000000, -2.365040830000000, -0.067021540000000 ] - [ 0.001378120000000, -0.056360810000000, -2.327059710000000 ]- # 8 (N) - [ -2.574832320000000, 0.132399200000000, 0.030155370000000 ] - [ 0.193058920000000, -2.365040830000000, 0.067021540000000 ] - 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[ 0.090666460000000, 0.117918910000000, 3.276849090000000 ]- # 14 (Si) - [ 3.150340100000000, 0.145056280000000, -0.008218280000000 ] - [ -0.101455150000000, 3.025937980000000, 0.149556930000000 ] - [ 0.090666460000000, -0.117918910000000, 3.276849090000000 ]- # 15 (Si) - [ 3.150340100000000, 0.145056280000000, 0.008218280000000 ] - [ -0.101455150000000, 3.025937980000000, -0.149556930000000 ] - [ -0.090666460000000, 0.117918910000000, 3.276849090000000 ]- # 16 (Si) - [ 3.150340100000000, -0.145056280000000, 0.008218280000000 ] - [ 0.101455150000000, 3.025937980000000, 0.149556930000000 ] - [ -0.090666460000000, -0.117918910000000, 3.276849090000000 ]dielectric_constant: - [ 4.553077510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.542193530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.708107320000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1305320900000000, 0.0036527200000000, -0.0008030500000000 ] - 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