# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbf12381-2dfe-442c-8fc6-8cdcee39ad5e/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 Zr3N4 / Pnma (62) / materials id 277](https://mdr.nims.go.jp/datasets/67fcb9ae-d96e-443c-9efb-77a8a226204b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.663399640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.267447500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.775685700000000 ] # c points: - symbol: N # 1 coordinates: [ 0.397452810000000, 0.750000000000000, 0.528288810000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.602547190000000, 0.250000000000000, 0.471711190000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.897452810000000, 0.750000000000000, 0.971711190000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.102547190000000, 0.250000000000000, 0.028288810000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.003607780000000, 0.750000000000000, 0.726439830000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.996392220000000, 0.250000000000000, 0.273560170000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.503607780000000, 0.750000000000000, 0.773560170000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.496392220000000, 0.250000000000000, 0.226439830000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.855673080000000, 0.750000000000000, 0.481376970000000 ] mass: 14.006700 - 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symbol: Zr # 20 coordinates: [ 0.767520720000000, 0.250000000000000, 0.350890550000000 ] mass: 91.224000 - symbol: Zr # 21 coordinates: [ 0.608328470000000, 0.750000000000000, 0.593067340000000 ] mass: 91.224000 - symbol: Zr # 22 coordinates: [ 0.391671530000000, 0.250000000000000, 0.406932660000000 ] mass: 91.224000 - symbol: Zr # 23 coordinates: [ 0.108328470000000, 0.750000000000000, 0.906932660000000 ] mass: 91.224000 - symbol: Zr # 24 coordinates: [ 0.891671530000000, 0.250000000000000, 0.093067340000000 ] mass: 91.224000 - symbol: Zr # 25 coordinates: [ 0.568839940000000, 0.750000000000000, 0.123475140000000 ] mass: 91.224000 - symbol: Zr # 26 coordinates: [ 0.431160060000000, 0.250000000000000, 0.876524860000000 ] mass: 91.224000 - symbol: Zr # 27 coordinates: [ 0.068839940000000, 0.750000000000000, 0.376524860000000 ] mass: 91.224000 - symbol: Zr # 28 coordinates: [ 0.931160060000000, 0.250000000000000, 0.623475140000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.103483249917624, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Zr # 25 coordinates: [ 0.568839940000000, 0.750000000000000, 0.123475140000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 26 coordinates: [ 0.431160060000000, 0.250000000000000, 0.876524860000000 ] mass: 91.224000 reduced_to: 26 - symbol: Zr # 27 coordinates: [ 0.068839940000000, 0.750000000000000, 0.376524860000000 ] mass: 91.224000 reduced_to: 27 - symbol: Zr # 28 coordinates: [ 0.931160060000000, 0.250000000000000, 0.623475140000000 ] mass: 91.224000 reduced_to: 28supercell: lattice: - [ 9.663399640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.802342500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.775685700000000 ] # c points: - symbol: N # 1 coordinates: [ 0.397452810000000, 0.250000000000000, 0.528288810000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.397452810000000, 0.583333333333333, 0.528288810000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.397452810000000, 0.916666666666667, 0.528288810000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: N # 40 coordinates: [ 0.264808450000000, 0.250000000000000, 0.286576090000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.264808450000000, 0.583333333333333, 0.286576090000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 42 coordinates: [ 0.264808450000000, 0.916666666666667, 0.286576090000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 43 coordinates: [ 0.235191550000000, 0.083333333333333, 0.786576090000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.235191550000000, 0.416666666666667, 0.786576090000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.235191550000000, 0.750000000000000, 0.786576090000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 46 coordinates: [ 0.764808450000000, 0.250000000000000, 0.213423910000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.764808450000000, 0.583333333333333, 0.213423910000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 48 coordinates: [ 0.764808450000000, 0.916666666666667, 0.213423910000000 ] mass: 14.006700 reduced_to: 46 - symbol: Zr # 49 coordinates: [ 0.732479280000000, 0.250000000000000, 0.850890550000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 50 coordinates: [ 0.732479280000000, 0.583333333333333, 0.850890550000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 51 coordinates: [ 0.732479280000000, 0.916666666666667, 0.850890550000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 52 coordinates: [ 0.267520720000000, 0.083333333333333, 0.149109450000000 ] mass: 91.224000 reduced_to: 52 - symbol: Zr # 53 coordinates: [ 0.267520720000000, 0.416666666666667, 0.149109450000000 ] mass: 91.224000 reduced_to: 52 - symbol: Zr # 54 coordinates: [ 0.267520720000000, 0.750000000000000, 0.149109450000000 ] mass: 91.224000 reduced_to: 52 - symbol: Zr # 55 coordinates: [ 0.232479280000000, 0.250000000000000, 0.649109450000000 ] mass: 91.224000 reduced_to: 55 - symbol: Zr # 56 coordinates: [ 0.232479280000000, 0.583333333333333, 0.649109450000000 ] mass: 91.224000 reduced_to: 55 - symbol: Zr # 57 coordinates: [ 0.232479280000000, 0.916666666666667, 0.649109450000000 ] mass: 91.224000 reduced_to: 55 - symbol: Zr # 58 coordinates: [ 0.767520720000000, 0.083333333333333, 0.350890550000000 ] mass: 91.224000 reduced_to: 58 - symbol: Zr # 59 coordinates: [ 0.767520720000000, 0.416666666666667, 0.350890550000000 ] mass: 91.224000 reduced_to: 58 - symbol: Zr # 60 coordinates: [ 0.767520720000000, 0.750000000000000, 0.350890550000000 ] mass: 91.224000 reduced_to: 58 - symbol: Zr # 61 coordinates: [ 0.608328470000000, 0.250000000000000, 0.593067340000000 ] mass: 91.224000 reduced_to: 61 - symbol: Zr # 62 coordinates: [ 0.608328470000000, 0.583333333333333, 0.593067340000000 ] mass: 91.224000 reduced_to: 61 - symbol: Zr # 63 coordinates: [ 0.608328470000000, 0.916666666666667, 0.593067340000000 ] mass: 91.224000 reduced_to: 61 - symbol: Zr # 64 coordinates: [ 0.391671530000000, 0.083333333333333, 0.406932660000000 ] mass: 91.224000 reduced_to: 64 - symbol: Zr # 65 coordinates: [ 0.391671530000000, 0.416666666666667, 0.406932660000000 ] mass: 91.224000 reduced_to: 64 - symbol: Zr # 66 coordinates: [ 0.391671530000000, 0.750000000000000, 0.406932660000000 ] mass: 91.224000 reduced_to: 64 - symbol: Zr # 67 coordinates: [ 0.108328470000000, 0.250000000000000, 0.906932660000000 ] mass: 91.224000 reduced_to: 67 - symbol: Zr # 68 coordinates: [ 0.108328470000000, 0.583333333333333, 0.906932660000000 ] mass: 91.224000 reduced_to: 67 - symbol: Zr # 69 coordinates: [ 0.108328470000000, 0.916666666666667, 0.906932660000000 ] mass: 91.224000 reduced_to: 67 - symbol: Zr # 70 coordinates: [ 0.891671530000000, 0.083333333333333, 0.093067340000000 ] mass: 91.224000 reduced_to: 70 - symbol: Zr # 71 coordinates: [ 0.891671530000000, 0.416666666666667, 0.093067340000000 ] mass: 91.224000 reduced_to: 70 - symbol: Zr # 72 coordinates: [ 0.891671530000000, 0.750000000000000, 0.093067340000000 ] mass: 91.224000 reduced_to: 70 - symbol: Zr # 73 coordinates: [ 0.568839940000000, 0.250000000000000, 0.123475140000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.568839940000000, 0.583333333333333, 0.123475140000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.568839940000000, 0.916666666666667, 0.123475140000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.431160060000000, 0.083333333333333, 0.876524860000000 ] mass: 91.224000 reduced_to: 76 - symbol: Zr # 77 coordinates: [ 0.431160060000000, 0.416666666666667, 0.876524860000000 ] mass: 91.224000 reduced_to: 76 - symbol: Zr # 78 coordinates: [ 0.431160060000000, 0.750000000000000, 0.876524860000000 ] mass: 91.224000 reduced_to: 76 - symbol: Zr # 79 coordinates: [ 0.068839940000000, 0.250000000000000, 0.376524860000000 ] mass: 91.224000 reduced_to: 79 - symbol: Zr # 80 coordinates: [ 0.068839940000000, 0.583333333333333, 0.376524860000000 ] mass: 91.224000 reduced_to: 79 - symbol: Zr # 81 coordinates: [ 0.068839940000000, 0.916666666666667, 0.376524860000000 ] mass: 91.224000 reduced_to: 79 - symbol: Zr # 82 coordinates: [ 0.931160060000000, 0.083333333333333, 0.623475140000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 83 coordinates: [ 0.931160060000000, 0.416666666666667, 0.623475140000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 84 coordinates: [ 0.931160060000000, 0.750000000000000, 0.623475140000000 ] mass: 91.224000 reduced_to: 82born_effective_charge:- # 1 (N) - [ -4.148795060000000, 0.000000000000000, 0.584531640000000 ] - [ 0.000000000000000, -3.781055780000000, 0.000000000000000 ] - [ 0.389972660000000, 0.000000000000000, -4.008040390000000 ]- # 2 (N) - [ -4.148795060000000, 0.000000000000000, 0.584531640000000 ] - [ 0.000000000000000, -3.781055780000000, 0.000000000000000 ] - [ 0.389972660000000, 0.000000000000000, -4.008040390000000 ]- # 3 (N) - [ -4.148795060000000, 0.000000000000000, -0.584531640000000 ] - [ 0.000000000000000, -3.781055780000000, 0.000000000000000 ] - [ -0.389972660000000, 0.000000000000000, -4.008040390000000 ]- # 4 (N) - [ -4.148795060000000, 0.000000000000000, -0.584531640000000 ] - [ 0.000000000000000, -3.781055780000000, 0.000000000000000 ] - [ -0.389972660000000, 0.000000000000000, -4.008040390000000 ]- # 5 (N) - [ -3.766642880000000, 0.000000000000000, -0.650263110000000 ] - [ 0.000000000000000, -4.464667950000000, 0.000000000000000 ] - [ -0.777523980000000, 0.000000000000000, -4.299493290000000 ]- # 6 (N) - [ -3.766642880000000, 0.000000000000000, -0.650263110000000 ] - [ 0.000000000000000, -4.464667950000000, 0.000000000000000 ] - [ -0.777523980000000, 0.000000000000000, -4.299493290000000 ]- # 7 (N) - [ -3.766642880000000, 0.000000000000000, 0.650263110000000 ] - [ 0.000000000000000, -4.464667950000000, 0.000000000000000 ] - [ 0.777523980000000, 0.000000000000000, -4.299493290000000 ]- # 8 (N) - [ -3.766642880000000, 0.000000000000000, 0.650263110000000 ] - [ 0.000000000000000, -4.464667950000000, 0.000000000000000 ] - [ 0.777523980000000, 0.000000000000000, -4.299493290000000 ]- # 9 (N) - [ -3.601136410000000, 0.000000000000000, -0.622574160000000 ] - [ 0.000000000000000, -4.587812370000000, 0.000000000000000 ] - [ -0.228888830000000, 0.000000000000000, -4.137787490000000 ]- # 10 (N) - [ -3.601136410000000, 0.000000000000000, -0.622574160000000 ] - [ 0.000000000000000, -4.587812370000000, 0.000000000000000 ] - [ -0.228888830000000, 0.000000000000000, -4.137787490000000 ]- # 11 (N) - [ -3.601136410000000, 0.000000000000000, 0.622574160000000 ] - [ 0.000000000000000, -4.587812370000000, 0.000000000000000 ] - 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