# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c54a7688-7615-46bd-9569-aa9320f0707d/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 Na3BO3 / P2_1/c (14) / materials id 30975](https://mdr.nims.go.jp/datasets/2371013c-e7bc-4fe6-b6d7-b8396a07ff83) ## 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: - [ 5.681270940000000, 0.000000000000000, 0.012107140000000 ] # a - [ 0.000000000000000, 7.438023710000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.374678555000000, 0.708165840000000, 0.294344110000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.874678555000000, 0.708165840000000, 0.294344110000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.374678555000000, 0.041834160000000, 0.794344110000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.874678555000000, 0.041834160000000, 0.794344110000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.374678555000000, 0.541834160000000, 0.794344110000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.874678555000000, 0.541834160000000, 0.794344110000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.125321445000000, 0.291834160000000, 0.705655890000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.625321445000000, 0.291834160000000, 0.705655890000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.125321445000000, 0.791834160000000, 0.705655890000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.625321445000000, 0.791834160000000, 0.705655890000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.047958750000000, 0.045503500000000, 0.000419540000000 ] - [ 0.062852090000000, 0.971175000000000, -0.040169130000000 ] - [ -0.028265490000000, -0.056750350000000, 1.030929570000000 ]- # 2 (Na) - [ 1.047958750000000, -0.045503500000000, 0.000419540000000 ] - [ -0.062852090000000, 0.971175000000000, 0.040169130000000 ] - [ -0.028265490000000, 0.056750350000000, 1.030929570000000 ]- # 3 (Na) - [ 1.047958750000000, 0.045503500000000, 0.000419540000000 ] - [ 0.062852090000000, 0.971175000000000, -0.040169130000000 ] - [ -0.028265490000000, -0.056750350000000, 1.030929570000000 ]- # 4 (Na) - [ 1.047958750000000, -0.045503500000000, 0.000419540000000 ] - [ -0.062852090000000, 0.971175000000000, 0.040169130000000 ] - [ -0.028265490000000, 0.056750350000000, 1.030929570000000 ]- # 5 (Na) - [ 0.929229020000000, -0.009744670000000, -0.002590500000000 ] - [ -0.003070090000000, 1.102779600000000, 0.029027480000000 ] - [ -0.000317300000000, -0.020160570000000, 1.051446770000000 ]- # 6 (Na) - [ 0.929229020000000, 0.009744670000000, -0.002590500000000 ] - [ 0.003070090000000, 1.102779600000000, -0.029027480000000 ] - [ -0.000317300000000, 0.020160570000000, 1.051446770000000 ]- # 7 (Na) - [ 0.929229020000000, -0.009744670000000, -0.002590500000000 ] - [ -0.003070090000000, 1.102779600000000, 0.029027480000000 ] - [ -0.000317300000000, -0.020160570000000, 1.051446770000000 ]- # 8 (Na) - [ 0.929229020000000, 0.009744670000000, -0.002590500000000 ] - [ 0.003070090000000, 1.102779600000000, -0.029027480000000 ] - [ -0.000317300000000, 0.020160570000000, 1.051446770000000 ]- # 9 (Na) - [ 1.030220010000000, -0.046651110000000, -0.032176610000000 ] - [ -0.062915520000000, 0.988789040000000, -0.033672670000000 ] - [ 0.002173520000000, -0.024826250000000, 1.033888020000000 ]- # 10 (Na) - [ 1.030220010000000, 0.046651110000000, -0.032176610000000 ] - [ 0.062915520000000, 0.988789040000000, 0.033672670000000 ] - [ 0.002173520000000, 0.024826250000000, 1.033888020000000 ]- # 11 (Na) - [ 1.030220010000000, -0.046651110000000, -0.032176610000000 ] - [ -0.062915520000000, 0.988789040000000, -0.033672670000000 ] - [ 0.002173520000000, -0.024826250000000, 1.033888020000000 ]- # 12 (Na) - [ 1.030220010000000, 0.046651110000000, -0.032176610000000 ] - [ 0.062915520000000, 0.988789040000000, 0.033672670000000 ] - [ 0.002173520000000, 0.024826250000000, 1.033888020000000 ]- # 13 (B) - [ 2.348033110000000, -0.268806670000000, -0.212557870000000 ] - [ -0.278529040000000, 0.884387320000000, -0.935993360000000 ] - [ -0.162742910000000, -0.950589380000000, 1.695633010000000 ]- # 14 (B) - [ 2.348033110000000, 0.268806670000000, -0.212557870000000 ] - [ 0.278529040000000, 0.884387320000000, 0.935993360000000 ] - [ -0.162742910000000, 0.950589380000000, 1.695633010000000 ]- # 15 (B) - [ 2.348033110000000, -0.268806670000000, -0.212557870000000 ] - [ -0.278529040000000, 0.884387320000000, -0.935993360000000 ] - [ -0.162742910000000, -0.950589380000000, 1.695633010000000 ]- # 16 (B) - [ 2.348033110000000, 0.268806670000000, -0.212557870000000 ] - [ 0.278529040000000, 0.884387320000000, 0.935993360000000 ] - [ -0.162742910000000, 0.950589380000000, 1.695633010000000 ]- # 17 (O) - [ -2.297977370000000, 0.046599660000000, 0.198018140000000 ] - [ 0.094948920000000, -1.169826940000000, 0.047571180000000 ] - [ 0.166809300000000, 0.061549570000000, -1.287628100000000 ]- # 18 (O) - [ -2.297977370000000, -0.046599660000000, 0.198018140000000 ] - [ -0.094948920000000, -1.169826940000000, -0.047571180000000 ] - [ 0.166809300000000, -0.061549570000000, -1.287628100000000 ]- # 19 (O) - [ -2.297977370000000, 0.046599660000000, 0.198018140000000 ] - [ 0.094948920000000, -1.169826940000000, 0.047571180000000 ] - [ 0.166809300000000, 0.061549570000000, -1.287628100000000 ]- # 20 (O) - [ -2.297977370000000, -0.046599660000000, 0.198018140000000 ] - [ -0.094948920000000, -1.169826940000000, -0.047571180000000 ] - [ 0.166809300000000, -0.061549570000000, -1.287628100000000 ]- # 21 (O) - [ -1.615071690000000, 0.374430130000000, -0.343492390000000 ] - [ 0.354156900000000, -1.460076900000000, 0.389330430000000 ] - [ -0.371429560000000, 0.447049320000000, -1.612920000000000 ]- # 22 (O) - [ -1.615071690000000, -0.374430130000000, -0.343492390000000 ] - [ -0.354156900000000, -1.460076900000000, -0.389330430000000 ] - [ -0.371429560000000, -0.447049320000000, -1.612920000000000 ]- # 23 (O) - [ -1.615071690000000, 0.374430130000000, -0.343492390000000 ] - [ 0.354156900000000, -1.460076900000000, 0.389330430000000 ] - [ -0.371429560000000, 0.447049320000000, -1.612920000000000 ]- # 24 (O) - [ -1.615071690000000, -0.374430130000000, -0.343492390000000 ] - [ -0.354156900000000, -1.460076900000000, -0.389330430000000 ] - [ -0.371429560000000, -0.447049320000000, -1.612920000000000 ]- # 25 (O) - [ -1.442391840000000, -0.135133990000000, 0.392379670000000 ] - [ -0.148810560000000, -1.317227130000000, 0.420586040000000 ] - [ 0.393772460000000, 0.361442440000000, -1.911349280000000 ]- # 26 (O) - [ -1.442391840000000, 0.135133990000000, 0.392379670000000 ] - [ 0.148810560000000, -1.317227130000000, -0.420586040000000 ] - [ 0.393772460000000, -0.361442440000000, -1.911349280000000 ]- # 27 (O) - [ -1.442391840000000, -0.135133990000000, 0.392379670000000 ] - [ -0.148810560000000, -1.317227130000000, 0.420586040000000 ] - [ 0.393772460000000, 0.361442440000000, -1.911349280000000 ]- # 28 (O) - [ -1.442391840000000, 0.135133990000000, 0.392379670000000 ] - [ 0.148810560000000, -1.317227130000000, -0.420586040000000 ] - [ 0.393772460000000, -0.361442440000000, -1.911349280000000 ]dielectric_constant: - [ 2.536583560000000, 0.000000000000000, -0.014064080000000 ] - [ 0.000000000000000, 2.384073820000000, 0.000000000000000 ] - [ -0.014064280000000, 0.000000000000000, 2.504952760000000 ]displacements:- atom: 1 displacement: [ 0.0099999772929534, 0.0000000000000000, 0.0000213105705328 ] forces: - [ -0.0374632200000000, -0.0064525300000000, 0.0019616800000000 ] - 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