# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a317557-5c95-417c-89ef-68e8a25ab0c5/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 Ba3ZnN2O / P4/mmm (123) / materials id 545788](https://mdr.nims.go.jp/datasets/7fb06157-2c42-41f0-941e-229286af4be7) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.079589310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.079589310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.183337000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217410470000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782589530000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801027570000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198972430000000 ] mass: 14.006700 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.245122713099765, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.245122713099765, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108892878481972 ] # c*unit_cell: lattice: - [ 4.079589310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.079589310000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 9.183337000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217410470000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782589530000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801027570000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198972430000000 ] mass: 14.006700 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7supercell: lattice: - [ 12.238767930000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.238767930000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.366674000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.108705235000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: N # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.599486215000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.599486215000000 ] mass: 14.006700 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 3.035294980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.035294980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.468005130000000 ]- # 2 (Ba) - [ 3.035294980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.035294980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.468005130000000 ]- # 3 (Ba) - [ 2.733156800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.733156800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.303631510000000 ]- # 4 (N) - [ -2.972591080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.972591080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.226226610000000 ]- # 5 (N) - [ -2.972591080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.972591080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.226226610000000 ]- # 6 (Zn) - [ -0.481550310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.481550310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.662605470000000 ]- # 7 (O) - [ -2.377014280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.377014280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.449794040000000 ]dielectric_constant: - [ 7.097945820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.097945820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 19.849470940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0513272300000000, 0.0000000000000000, 0.0019646300000000 ] - [ 0.0127054600000000, 0.0000000000000000, 0.0020546200000000 ] - 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