# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7eb6b085-9036-4b69-863a-8f956e9f5d44/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 IrF3 / R-3c (167) / materials id 2437](https://mdr.nims.go.jp/datasets/82e6c28c-8f40-431a-8cb9-6b3e0c9153dd) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.469186613333336, 1.425585556666665, 4.589914579999995 ] # a - [ -2.469186616666664, 1.425585556666665, 4.589914579999995 ] # b - [ 0.000000003333336, -2.851171113333335, 4.589914579999995 ] # c points: - symbol: F # 1 coordinates: [ 0.581046260000000, 0.918953740000001, 0.250000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.250000000000000, 0.581046260000001, 0.918953740000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.081046260000000, 0.749999990000000, 0.418953740000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.750000000000000, 0.418953730000000, 0.081046260000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.418953740000000, 0.081046250000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.918953740000000, 0.250000000000001, 0.581046260000000 ] mass: 18.998403 - symbol: Ir # 7 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.202495832823069, 0.116911023841924, 0.072622992764570 ] # a* - [ -0.202495832823069, 0.116911023368444, 0.072622992764570 ] # b* - [ 0.000000000000000, -0.233822047210369, 0.072622992764570 ] # c*unit_cell: lattice: - [ 4.938373230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.469186620000000, 4.276756670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.769743739999999 ] # c points: - symbol: F # 1 coordinates: [ 0.331046260000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.331046260000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.997712930000000, 0.664379590000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.666666670000000, 0.002287070000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.335620410000000, 0.333333330000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 70 coordinates: [ 0.501143535000000, 0.167810205000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.001143535000000, 0.667810205000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.501143535000000, 0.667810205000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: Ir # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 192.217000 reduced_to: 77born_effective_charge:- # 1 (F) - [ -0.225467620000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.296448070000000, -0.909594710000000 ] - [ 0.000000000000000, -0.886651090000000, -0.793732360000000 ]- # 2 (F) - [ -1.028702957500000, -0.463748137329643, 0.787732125906817 ] - [ -0.463748139326847, -0.493212732500000, 0.454797355920945 ] - [ 0.767862368331734, 0.443325544102285, -0.793732360000000 ]- # 3 (F) - [ -1.028702957500001, 0.463748139207784, -0.787732125906817 ] - [ 0.463748137448707, -0.493212732500000, 0.454797354079054 ] - [ -0.767862368331734, 0.443325545897715, -0.793732359999999 ]- # 4 (F) - [ -1.028702957500000, -0.463748137329643, 0.787732125906817 ] - [ -0.463748139326847, -0.493212732500000, 0.454797355920945 ] - [ 0.767862368331734, 0.443325544102285, -0.793732360000000 ]- # 5 (F) - [ -0.225467620000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.296448070000000, -0.909594710000000 ] - [ 0.000000000000000, -0.886651090000000, -0.793732360000000 ]- # 6 (F) - [ -1.028702957500001, 0.463748139207784, -0.787732125906817 ] - [ 0.463748137448707, -0.493212732500000, 0.454797354079054 ] - [ -0.767862368331734, 0.443325545897715, -0.793732359999999 ]- # 7 (Ir) - [ 2.282873530000000, 0.678335530000000, -0.000000000000000 ] - [ -0.678335530000000, 2.282873530000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.381197090000000 ]- # 8 (Ir) - [ 2.282873530321112, -0.678335530556182, -0.000000000000000 ] - [ 0.678335529443818, 2.282873529678888, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.381197090000000 ]dielectric_constant: - [ 6.839444930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.839444930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.569573730000000 ]displacements:- atom: 1 displacement: [ -0.0050000000080750, 0.0086602540331823, 0.0000000000000000 ] forces: - [ 0.0498439100000000, -0.1157131400000000, -0.0755571400000000 ] - [ -0.0003185500000000, -0.0000234700000000, -0.0000382600000000 ] - 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