# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a806e7a-2382-4ea1-8f95-5a9058296217/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 Na6BeO4 / P6_3mc (186) / materials id 755546](https://mdr.nims.go.jp/datasets/50ddbbad-a012-4992-94b1-03ad0a295903) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.242614040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.621307030000000, 6.272287760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.707562390000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.144358450000000, 0.288716890000000, 0.609734770000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.066477700000000, 0.533238850000000, 0.287215780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.144358450000000, 0.855641550000000, 0.609734770000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.466761150000000, 0.533238850000000, 0.287215780000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.466761150000000, 0.933522300000000, 0.287215780000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.288716890000000, 0.144358450000000, 0.109734770000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.711283110000000, 0.855641550000000, 0.609734770000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.533238850000000, 0.066477700000000, 0.787215780000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.533238850000000, 0.466761150000000, 0.787215780000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.855641550000000, 0.144358450000000, 0.109734770000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.933522300000000, 0.466761150000000, 0.787215780000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.855641550000000, 0.711283110000000, 0.109734770000000 ] mass: 22.989769 - symbol: Be # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892830520000000 ] mass: 9.012182 - symbol: Be # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392830520000000 ] mass: 9.012182 - symbol: O # 15 coordinates: [ 0.202072290000000, 0.404144570000000, 0.993136040000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.596157360000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.202072290000000, 0.797927710000000, 0.993136040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.595855430000000, 0.797927710000000, 0.993136040000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.404144570000000, 0.202072290000000, 0.493136040000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.096157360000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.797927710000000, 0.202072290000000, 0.493136040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.797927710000000, 0.595855430000000, 0.493136040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.138071695450998, 0.079715730609387, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.159431460778515, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175206144351932 ] # c*unit_cell: lattice: - [ 7.242614040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.621307030000000, 6.272287760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.707562390000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.144358450000000, 0.288716890000000, 0.609734770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.066477700000000, 0.533238850000000, 0.287215780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.144358450000000, 0.855641550000000, 0.609734770000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.466761150000000, 0.533238850000000, 0.287215780000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.466761150000000, 0.933522300000000, 0.287215780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.288716890000000, 0.144358450000000, 0.109734770000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.711283110000000, 0.855641550000000, 0.609734770000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.533238850000000, 0.066477700000000, 0.787215780000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.533238850000000, 0.466761150000000, 0.787215780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.855641550000000, 0.144358450000000, 0.109734770000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.933522300000000, 0.466761150000000, 0.787215780000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.855641550000000, 0.711283110000000, 0.109734770000000 ] mass: 22.989769 reduced_to: 12 - symbol: Be # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892830520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392830520000000 ] mass: 9.012182 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.202072290000000, 0.404144570000000, 0.993136040000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.596157360000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.202072290000000, 0.797927710000000, 0.993136040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.595855430000000, 0.797927710000000, 0.993136040000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.404144570000000, 0.202072290000000, 0.493136040000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.096157360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.797927710000000, 0.202072290000000, 0.493136040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.797927710000000, 0.595855430000000, 0.493136040000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 7.242614040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.621307030000000, 6.272287760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.415124779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.144358450000000, 0.288716890000000, 0.304867385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.144358450000000, 0.288716890000000, 0.804867385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.066477700000000, 0.533238850000000, 0.143607890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.066477700000000, 0.533238850000000, 0.643607890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.144358450000000, 0.855641550000000, 0.304867385000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.144358450000000, 0.855641550000000, 0.804867385000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.466761150000000, 0.533238850000000, 0.143607890000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.466761150000000, 0.533238850000000, 0.643607890000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.466761150000000, 0.933522300000000, 0.143607890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.466761150000000, 0.933522300000000, 0.643607890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.288716890000000, 0.144358450000000, 0.054867385000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.288716890000000, 0.144358450000000, 0.554867385000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.711283110000000, 0.855641550000000, 0.304867385000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.711283110000000, 0.855641550000000, 0.804867385000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.533238850000000, 0.066477700000000, 0.393607890000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.533238850000000, 0.066477700000000, 0.893607890000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.533238850000000, 0.466761150000000, 0.393607890000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.533238850000000, 0.466761150000000, 0.893607890000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.855641550000000, 0.144358450000000, 0.054867385000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.855641550000000, 0.144358450000000, 0.554867385000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.933522300000000, 0.466761150000000, 0.393607890000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.933522300000000, 0.466761150000000, 0.893607890000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.855641550000000, 0.711283110000000, 0.054867385000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.855641550000000, 0.711283110000000, 0.554867385000000 ] mass: 22.989769 reduced_to: 23 - symbol: Be # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.446415260000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946415260000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.196415260000000 ] mass: 9.012182 reduced_to: 27 - symbol: Be # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.696415260000000 ] mass: 9.012182 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.202072290000000, 0.404144570000000, 0.496568020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.202072290000000, 0.404144570000000, 0.996568020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.298078680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.798078680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.202072290000000, 0.797927710000000, 0.496568020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.202072290000000, 0.797927710000000, 0.996568020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.595855430000000, 0.797927710000000, 0.496568020000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.595855430000000, 0.797927710000000, 0.996568020000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.404144570000000, 0.202072290000000, 0.246568020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.404144570000000, 0.202072290000000, 0.746568020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.048078680000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.548078680000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.797927710000000, 0.202072290000000, 0.246568020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.797927710000000, 0.202072290000000, 0.746568020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.797927710000000, 0.595855430000000, 0.246568020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.797927710000000, 0.595855430000000, 0.746568020000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Na) - [ 0.970216800000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.928495550000000, 0.001545120000000 ] - [ 0.000000000000000, 0.034231340000000, 0.934231090000000 ]- # 2 (Na) - [ 0.987969260000000, 0.103973200000000, -0.015687080000000 ] - [ 0.103973200000000, 0.867911350000000, -0.009056940000000 ] - [ -0.042983700000000, -0.024816650000000, 0.980617450000000 ]- # 3 (Na) - [ 0.938925862500000, 0.018065831271987, 0.001338113174360 ] - [ 0.018065831105654, 0.959786487500000, -0.000772559997867 ] - [ 0.029645209990973, -0.017115670047264, 0.934231090000000 ]- # 4 (Na) - [ 0.987969260012760, -0.103973200375690, 0.015687080113341 ] - [ -0.103973199609576, 0.867911349987240, -0.009056939753668 ] - [ 0.042983699356585, -0.024816651251486, 0.980617450000000 ]- # 5 (Na) - [ 0.807882394987240, 0.000000000088219, -0.000000000113341 ] - [ -0.000000000102954, 1.047998215012760, 0.018113879753668 ] - [ 0.000000000643415, 0.049633301251486, 0.980617450000000 ]- # 6 (Na) - [ 0.938925862500000, -0.018065831172212, 0.001338113174360 ] - [ -0.018065831205429, 0.959786487500000, 0.000772560002133 ] - [ 0.029645209990973, 0.017115669952736, 0.934231090000000 ]- # 7 (Na) - [ 0.938925862500000, -0.018065831172212, -0.001338113174360 ] - [ -0.018065831205429, 0.959786487500000, -0.000772560002133 ] - [ -0.029645209990973, -0.017115669952736, 0.934231090000000 ]- # 8 (Na) - [ 0.807882394987240, 0.000000000088219, 0.000000000113341 ] - [ -0.000000000102954, 1.047998215012760, -0.018113879753668 ] - [ -0.000000000643415, -0.049633301251486, 0.980617450000000 ]- # 9 (Na) - [ 0.987969260012760, -0.103973200375690, -0.015687080113341 ] - [ -0.103973199609576, 0.867911349987240, 0.009056939753668 ] - [ -0.042983699356585, 0.024816651251486, 0.980617450000000 ]- # 10 (Na) - [ 0.938925862500000, 0.018065831271987, -0.001338113174360 ] - [ 0.018065831105654, 0.959786487500000, 0.000772559997867 ] - [ -0.029645209990973, 0.017115670047264, 0.934231090000000 ]- # 11 (Na) - [ 0.987969260000000, 0.103973200000000, 0.015687080000000 ] - [ 0.103973200000000, 0.867911350000000, 0.009056940000000 ] - [ 0.042983700000000, 0.024816650000000, 0.980617450000000 ]- # 12 (Na) - [ 0.970216800000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.928495550000000, -0.001545120000000 ] - [ -0.000000000000000, -0.034231340000000, 0.934231090000000 ]- # 13 (Be) - [ 1.781475860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.781475860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.528990980000000 ]- # 14 (Be) - [ 1.781475860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.781475860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.528990980000000 ]- # 15 (O) - [ -1.679303660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.192025690000000, 0.231401410000000 ] - [ 0.000000000000000, 0.213652400000000, -1.654010740000000 ]- # 16 (O) - [ -1.606371270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.606371270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.311504390000000 ]- # 17 (O) - [ -2.063845182500000, 0.222015152552017, 0.200399499900694 ] - [ 0.222015150507910, -1.807484167500000, -0.115700704680500 ] - [ 0.185028405638674, -0.106826200294993, -1.654010740000000 ]- # 18 (O) - [ -2.063845182500000, -0.222015151325856, -0.200399499900694 ] - [ -0.222015151734071, -1.807484167500000, -0.115700705319500 ] - [ -0.185028405638674, -0.106826199705006, -1.654010740000000 ]- # 19 (O) - [ -2.063845182500000, -0.222015151325856, 0.200399499900694 ] - [ -0.222015151734071, -1.807484167500000, 0.115700705319500 ] - [ 0.185028405638674, 0.106826199705006, -1.654010740000000 ]- # 20 (O) - [ -1.606371270000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.606371270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.311504390000000 ]- # 21 (O) - [ -2.063845182500000, 0.222015152552017, -0.200399499900694 ] - [ 0.222015150507910, -1.807484167500000, 0.115700704680500 ] - [ -0.185028405638674, 0.106826200294993, -1.654010740000000 ]- # 22 (O) - [ -1.679303660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.192025690000000, -0.231401410000000 ] - [ -0.000000000000000, -0.213652400000000, -1.654010740000000 ]dielectric_constant: - [ 3.234940740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.234940740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.105724740000000 ]displacements:- atom: 1 displacement: [ -0.0050000000034475, 0.0086602540358540, 0.0000000000000000 ] forces: - [ 0.0253274100000000, -0.0337161800000000, -0.0047757300000000 ] - [ 0.0000010200000000, 0.0000227100000000, 0.0001536800000000 ] - [ -0.0044715800000000, 0.0034946100000000, -0.0066546200000000 ] - [ -0.0000364200000000, 0.0002334700000000, 0.0001736900000000 ] - [ -0.0045866600000000, 0.0074404200000000, 0.0000975900000000 ] - [ 0.0000300900000000, -0.0000299600000000, 0.0000464700000000 ] - [ 0.0031221800000000, -0.0008802500000000, -0.0017874800000000 ] - [ -0.0000051500000000, 0.0000662400000000, -0.0000073300000000 ] - [ -0.0006125100000000, 0.0011550100000000, -0.0001037900000000 ] - [ -0.0000959700000000, -0.0000850900000000, -0.0000983000000000 ] - [ -0.0007576700000000, -0.0000127500000000, 0.0024011500000000 ] - [ -0.0007586300000000, -0.0001213900000000, -0.0026409400000000 ] - [ 0.0037986800000000, 0.0031163700000000, 0.0000911100000000 ] - [ -0.0000289100000000, -0.0000348000000000, 0.0000597100000000 ] - [ -0.0014500500000000, 0.0005529600000000, -0.0001980500000000 ] - [ -0.0000664100000000, 0.0000565900000000, 0.0001434700000000 ] - [ 0.0008311500000000, -0.0034011300000000, -0.0004086200000000 ] - [ 0.0000925200000000, -0.0000541300000000, 0.0001338700000000 ] - [ 0.0005059900000000, -0.0006329500000000, 0.0002392100000000 ] - [ 0.0004120700000000, -0.0006879000000000, -0.0001170100000000 ] - [ -0.0101205900000000, 0.0033259100000000, 0.0054277600000000 ] - [ -0.0000946500000000, 0.0000249600000000, 0.0000193400000000 ] - [ 0.0000365200000000, 0.0003502500000000, 0.0003710000000000 ] - [ 0.0000357800000000, 0.0003493400000000, -0.0002747300000000 ] - [ 0.0004229700000000, 0.0052516600000000, 0.0073771800000000 ] - [ -0.0002026600000000, 0.0001744700000000, -0.0002280800000000 ] - [ -0.0033737000000000, -0.0003999400000000, 0.0010538600000000 ] - [ 0.0000414300000000, 0.0000742100000000, -0.0000622000000000 ] - [ -0.0021690500000000, 0.0044407800000000, 0.0018213600000000 ] - [ -0.0005338800000000, 0.0007999200000000, 0.0008233600000000 ] - [ -0.0018992500000000, 0.0063689900000000, -0.0009618200000000 ] - [ 0.0001052500000000, -0.0001219500000000, -0.0000010100000000 ] - [ 0.0014719200000000, -0.0020032700000000, -0.0005370600000000 ] - 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