# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f6f422b-e979-4d72-acb2-112caf2eb5c6/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 TiNCl / Pmmn (59) / materials id 27850](https://mdr.nims.go.jp/datasets/365a39d6-e211-416d-8dcc-2fc2454f6d53) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.235051840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933836500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.153905690000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.951811640000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.048188360000000 ] mass: 14.006700 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.683356180000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.316643820000000 ] mass: 35.453000 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.093258910000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906741090000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.309114057350005, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254204769313620, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122640613960793 ] # c*unit_cell: lattice: - [ 3.235051840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933836500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.153905690000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.951811640000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.048188360000000 ] mass: 14.006700 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.683356180000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.316643820000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.093258910000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906741090000000 ] mass: 47.867000 reduced_to: 6supercell: lattice: - [ 12.940207360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.801509500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.307811380000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.333333333333333, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.250000000000000, 0.333333333333333, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.333333333333333, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.750000000000000, 0.333333333333333, 0.475905820000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: Ti # 108 coordinates: [ 0.875000000000000, 0.666666666666667, 0.046629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 109 coordinates: [ 0.125000000000000, 0.000000000000000, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 110 coordinates: [ 0.375000000000000, 0.000000000000000, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 111 coordinates: [ 0.625000000000000, 0.000000000000000, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 112 coordinates: [ 0.875000000000000, 0.000000000000000, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 113 coordinates: [ 0.125000000000000, 0.333333333333333, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 114 coordinates: [ 0.375000000000000, 0.333333333333333, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 115 coordinates: [ 0.625000000000000, 0.333333333333333, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 116 coordinates: [ 0.875000000000000, 0.333333333333333, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 117 coordinates: [ 0.125000000000000, 0.666666666666667, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 118 coordinates: [ 0.375000000000000, 0.666666666666667, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 119 coordinates: [ 0.625000000000000, 0.666666666666667, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 120 coordinates: [ 0.875000000000000, 0.666666666666667, 0.546629455000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 121 coordinates: [ 0.000000000000000, 0.166666666666667, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 122 coordinates: [ 0.250000000000000, 0.166666666666667, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 123 coordinates: [ 0.500000000000000, 0.166666666666667, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 124 coordinates: [ 0.750000000000000, 0.166666666666667, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 125 coordinates: [ 0.000000000000000, 0.500000000000000, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 126 coordinates: [ 0.250000000000000, 0.500000000000000, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 127 coordinates: [ 0.500000000000000, 0.500000000000000, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 129 coordinates: [ 0.000000000000000, 0.833333333333333, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 130 coordinates: [ 0.250000000000000, 0.833333333333333, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 131 coordinates: [ 0.500000000000000, 0.833333333333333, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 132 coordinates: [ 0.750000000000000, 0.833333333333333, 0.453370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 133 coordinates: [ 0.000000000000000, 0.166666666666667, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 134 coordinates: [ 0.250000000000000, 0.166666666666667, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 135 coordinates: [ 0.500000000000000, 0.166666666666667, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 136 coordinates: [ 0.750000000000000, 0.166666666666667, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 141 coordinates: [ 0.000000000000000, 0.833333333333333, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 142 coordinates: [ 0.250000000000000, 0.833333333333333, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.953370545000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 144 coordinates: [ 0.750000000000000, 0.833333333333333, 0.953370545000000 ] mass: 47.867000 reduced_to: 121born_effective_charge:- # 1 (N) - [ -12.019004860000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.405077820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.936733120000000 ]- # 2 (N) - [ -12.019004860000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.405077820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.936733120000000 ]- # 3 (Cl) - [ -2.028594280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.474747180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.831361670000000 ]- # 4 (Cl) - [ -2.028594280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.474747180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.831361670000000 ]- # 5 (Ti) - [ 14.047599130000000, 0.000000000000000, 0.000000000000000 ] - 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