# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3fd3378-02d9-4ba6-89cf-aee0628ffbde/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 NaCNO / R3m (160) / materials id 546500](https://mdr.nims.go.jp/datasets/f68d84d7-8335-4f8d-be21-267d5b2171f4) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.802629966666669, 1.040748893333332, 5.036196416666662 ] # a - [ -1.802629963333332, 1.040748893333332, 5.036196416666662 ] # b - [ -0.000000003333332, -2.081497786666668, 5.036196416666662 ] # c points: - symbol: N # 1 coordinates: [ 0.921866370000000, 0.921866360000001, 0.921866370000000 ] mass: 14.006700 - symbol: Na # 2 coordinates: [ 0.505257150000000, 0.505257160000001, 0.505257150000000 ] mass: 22.989769 - symbol: C # 3 coordinates: [ 0.000820910000000, 0.000820910000000, 0.000820910000000 ] mass: 12.010700 - symbol: O # 4 coordinates: [ 0.082055570000000, 0.082055570000000, 0.082055570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.277372511113228, 0.160141093852692, 0.066187516481726 ] # a* - [ -0.277372511113228, 0.160141094741067, 0.066187516481726 ] # b* - [ 0.000000000000000, -0.320282188593760, 0.066187516481726 ] # c*unit_cell: lattice: - [ 3.605259930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.802629960000000, 3.122246680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.108589250000000 ] # c points: - symbol: N # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.255199700000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588533040000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.921866370000000 ] mass: 14.006700 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.171923820000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.505257150000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.838590490000000 ] mass: 22.989769 reduced_to: 4 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000820910000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334154240000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667487570000000 ] mass: 12.010700 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.082055570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415388900000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.748722240000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 10.815779790000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.407889880000000, 9.366740040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.108589250000000 ] # c points: - symbol: N # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.255199700000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.255199700000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.255199700000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: C # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.334154240000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.334154240000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.334154240000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.334154240000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.334154240000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.334154240000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.667487570000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.667487570000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.667487570000000 ] mass: 12.010700 reduced_to: 55 - 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symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.082055570000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.082055570000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.082055570000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.082055570000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.082055570000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.082055570000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.415388900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.748722240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.748722240000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (N) - [ -0.735587050000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.735587040000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.652810590000000 ]- # 2 (Na) - [ 1.041990980000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.041990980000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.373248280000000 ]- # 3 (C) - [ 0.144608130000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.144608130000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.554662590000000 ]- # 4 (O) - [ -0.451012060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.451012070000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.275100280000000 ]dielectric_constant: - [ 1.935607200000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.935607210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.739638260000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0480495700000000, -0.0002001300000000, 0.0038152600000000 ] - [ 0.0028310400000000, -0.0000303700000000, 0.0015535000000000 ] - [ 0.0028044100000000, 0.0000389400000000, -0.0014646300000000 ] - 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