# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae366f93-4b28-41b8-9095-24616e7e31ec/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 K6CdO4 / P6_3mc (186) / materials id 17161](https://mdr.nims.go.jp/datasets/90e29afb-90a9-4ad6-8cb5-7fc0cc02798a) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.719148490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.359574240000000, 7.551004080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.666689350000000 ] # c points: - symbol: O # 1 coordinates: [ 0.384846470000000, 0.192423240000000, 0.638795090000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.192423240000000, 0.807576760000000, 0.138795090000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.192423240000000, 0.384846470000000, 0.138795090000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.807576760000000, 0.615153530000000, 0.638795090000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.807576760000000, 0.192423240000000, 0.638795090000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.615153530000000, 0.807576760000000, 0.138795090000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.581713760000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081713760000000 ] mass: 15.999400 - symbol: K # 9 coordinates: [ 0.462924540000000, 0.925849070000000, 0.859809610000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.925849070000000, 0.462924540000000, 0.359809610000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.462924540000000, 0.537075460000000, 0.859809610000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.074150930000000, 0.537075460000000, 0.859809610000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.287845680000000, 0.143922840000000, 0.026644260000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.143922840000000, 0.856077160000000, 0.526644260000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.537075460000000, 0.462924540000000, 0.359809610000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.143922840000000, 0.287845680000000, 0.526644260000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.712154320000000, 0.856077160000000, 0.526644260000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.856077160000000, 0.143922840000000, 0.026644260000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.856077160000000, 0.712154320000000, 0.026644260000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.537075460000000, 0.074150930000000, 0.359809610000000 ] mass: 39.098300 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250139350000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750139350000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.114690098597002, 0.066216359325096, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132432718802080, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149999489626737 ] # c*unit_cell: lattice: - [ 8.719148490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.359574240000000, 7.551004080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.666689350000000 ] # c points: - symbol: O # 1 coordinates: [ 0.384846470000000, 0.192423240000000, 0.638795090000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.192423240000000, 0.807576760000000, 0.138795090000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.192423240000000, 0.384846470000000, 0.138795090000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.807576760000000, 0.615153530000000, 0.638795090000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.807576760000000, 0.192423240000000, 0.638795090000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.615153530000000, 0.807576760000000, 0.138795090000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.581713760000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081713760000000 ] mass: 15.999400 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.462924540000000, 0.925849070000000, 0.859809610000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.925849070000000, 0.462924540000000, 0.359809610000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.462924540000000, 0.537075460000000, 0.859809610000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.074150930000000, 0.537075460000000, 0.859809610000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.287845680000000, 0.143922840000000, 0.026644260000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.143922840000000, 0.856077160000000, 0.526644260000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.537075460000000, 0.462924540000000, 0.359809610000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.143922840000000, 0.287845680000000, 0.526644260000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.712154320000000, 0.856077160000000, 0.526644260000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.856077160000000, 0.143922840000000, 0.026644260000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.856077160000000, 0.712154320000000, 0.026644260000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.537075460000000, 0.074150930000000, 0.359809610000000 ] mass: 39.098300 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250139350000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750139350000000 ] mass: 112.411000 reduced_to: 22supercell: lattice: - [ 8.719148490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.359574240000000, 7.551004080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.333378700000001 ] # c points: - symbol: O # 1 coordinates: [ 0.384846470000000, 0.192423240000000, 0.319397545000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.384846470000000, 0.192423240000000, 0.819397545000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.192423240000000, 0.807576760000000, 0.069397545000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.192423240000000, 0.807576760000000, 0.569397545000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.192423240000000, 0.384846470000000, 0.069397545000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.192423240000000, 0.384846470000000, 0.569397545000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.807576760000000, 0.615153530000000, 0.319397545000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.807576760000000, 0.615153530000000, 0.819397545000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.807576760000000, 0.192423240000000, 0.319397545000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.807576760000000, 0.192423240000000, 0.819397545000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.615153530000000, 0.807576760000000, 0.069397545000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.615153530000000, 0.807576760000000, 0.569397545000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.290856880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.790856880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.040856880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.540856880000000 ] mass: 15.999400 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.462924540000000, 0.925849070000000, 0.429904805000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.462924540000000, 0.925849070000000, 0.929904805000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.925849070000000, 0.462924540000000, 0.179904805000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.925849070000000, 0.462924540000000, 0.679904805000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.462924540000000, 0.537075460000000, 0.429904805000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.462924540000000, 0.537075460000000, 0.929904805000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.074150930000000, 0.537075460000000, 0.429904805000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.074150930000000, 0.537075460000000, 0.929904805000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 25 coordinates: [ 0.287845680000000, 0.143922840000000, 0.013322130000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.287845680000000, 0.143922840000000, 0.513322130000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.143922840000000, 0.856077160000000, 0.263322130000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.143922840000000, 0.856077160000000, 0.763322130000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 29 coordinates: [ 0.537075460000000, 0.462924540000000, 0.179904805000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.537075460000000, 0.462924540000000, 0.679904805000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.143922840000000, 0.287845680000000, 0.263322130000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.143922840000000, 0.287845680000000, 0.763322130000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 33 coordinates: [ 0.712154320000000, 0.856077160000000, 0.263322130000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.712154320000000, 0.856077160000000, 0.763322130000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.856077160000000, 0.143922840000000, 0.013322130000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.856077160000000, 0.143922840000000, 0.513322130000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.856077160000000, 0.712154320000000, 0.013322130000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.856077160000000, 0.712154320000000, 0.513322130000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.537075460000000, 0.074150930000000, 0.179904805000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.537075460000000, 0.074150930000000, 0.679904805000000 ] mass: 39.098300 reduced_to: 39 - symbol: Cd # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125069675000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625069675000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375069675000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875069675000000 ] mass: 112.411000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -2.189304710000000, -0.136754770000000, -0.207203390000000 ] - [ -0.136754770000000, -2.031393900000000, -0.119628930000000 ] - [ -0.140210600000000, -0.080950630000000, -1.954579140000000 ]- # 2 (O) - [ -2.189304707408698, 0.136754771071980, -0.207203387365724 ] - [ 0.136754771920198, -2.031393902591302, 0.119628934837104 ] - [ -0.140210602060657, 0.080950626245152, -1.954579140000000 ]- # 3 (O) - [ -1.952438497591302, -0.000000001551299, -0.000000002634275 ] - [ -0.000000001440879, -2.268260112408698, -0.239257864837104 ] - [ 0.000000002060657, -0.161901256245152, -1.954579140000000 ]- # 4 (O) - [ -1.952438497591302, -0.000000001551299, 0.000000002634275 ] - [ -0.000000001440879, -2.268260112408698, 0.239257864837104 ] - [ -0.000000002060657, 0.161901256245152, -1.954579140000000 ]- # 5 (O) - [ -2.189304707408698, 0.136754771071980, 0.207203387365724 ] - [ 0.136754771920198, -2.031393902591302, -0.119628934837104 ] - [ 0.140210602060657, -0.080950626245152, -1.954579140000000 ]- # 6 (O) - [ -2.189304710000000, -0.136754770000000, 0.207203390000000 ] - [ -0.136754770000000, -2.031393900000000, 0.119628930000000 ] - [ 0.140210600000000, 0.080950630000000, -1.954579140000000 ]- # 7 (O) - [ -1.709494760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.709494760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.587021870000000 ]- # 8 (O) - [ -1.709494760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.709494760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.587021870000000 ]- # 9 (K) - [ 0.797018280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.197105460000000, -0.085122330000000 ] - [ 0.000000000000000, -0.050692930000000, 1.194557760000000 ]- # 10 (K) - [ 1.097083665000000, 0.173242830734297, -0.073718100095014 ] - [ 0.173242830874180, 0.897040075000000, -0.042561164951187 ] - [ -0.043901365240341, -0.025346465029070, 1.194557760000000 ]- # 11 (K) - [ 1.097083665000000, -0.173242830336913, -0.073718100095014 ] - [ -0.173242831271565, 0.897040075000000, 0.042561165048813 ] - [ -0.043901365240341, 0.025346464970930, 1.194557760000000 ]- # 12 (K) - [ 1.097083665000000, 0.173242830734297, 0.073718100095014 ] - [ 0.173242830874180, 0.897040075000000, 0.042561164951187 ] - [ 0.043901365240341, 0.025346465029070, 1.194557760000000 ]- # 13 (K) - [ 1.059272000000000, -0.088001890000000, -0.047051390000000 ] - [ -0.088001890000000, 1.160887830000000, -0.027165130000000 ] - [ -0.091318530000000, -0.052722780000000, 1.042162590000000 ]- # 14 (K) - [ 1.059272000178956, 0.088001889830406, -0.047051387667609 ] - [ 0.088001890376235, 1.160887829821044, 0.027165134102131 ] - [ -0.091318531856572, 0.052722776663388, 1.042162590000000 ]- # 15 (K) - [ 1.097083665000000, -0.173242830336913, 0.073718100095014 ] - [ -0.173242831271565, 0.897040075000000, -0.042561165048813 ] - [ 0.043901365240341, -0.025346464970930, 1.194557760000000 ]- # 16 (K) - [ 1.211695744821044, -0.000000000138848, -0.000000002332391 ] - [ -0.000000000067793, 1.008464085178956, -0.054330264102131 ] - [ 0.000000001856572, -0.105445556663388, 1.042162590000000 ]- # 17 (K) - [ 1.059272000000000, -0.088001890000000, 0.047051390000000 ] - [ -0.088001890000000, 1.160887830000000, 0.027165130000000 ] - [ 0.091318530000000, 0.052722780000000, 1.042162590000000 ]- # 18 (K) - [ 1.059272000178956, 0.088001889830406, 0.047051387667609 ] - [ 0.088001890376235, 1.160887829821044, -0.027165134102131 ] - [ 0.091318531856572, -0.052722776663388, 1.042162590000000 ]- # 19 (K) - [ 1.211695744821044, -0.000000000138848, 0.000000002332391 ] - [ -0.000000000067793, 1.008464085178956, 0.054330264102131 ] - [ -0.000000001856572, 0.105445556663388, 1.042162590000000 ]- # 20 (K) - [ 0.797018280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.197105460000000, 0.085122330000000 ] - [ -0.000000000000000, 0.050692930000000, 1.194557760000000 ]- # 21 (Cd) - [ 1.719117320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.719117320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.740598230000000 ]- # 22 (Cd) - [ 1.719117320000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.719117320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.740598230000000 ]dielectric_constant: - [ 3.523558370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.523558380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.571770890000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0552758100000000, -0.0172261800000000, -0.0097881400000000 ] - [ -0.0006047200000000, -0.0002628600000000, 0.0002391000000000 ] - [ -0.0006958600000000, 0.0000033100000000, 0.0007633200000000 ] - [ -0.0006950400000000, 0.0009291700000000, 0.0000268000000000 ] - [ 0.0005227000000000, -0.0016153700000000, 0.0026912200000000 ] - [ 0.0013222200000000, -0.0011566900000000, -0.0015776000000000 ] - [ 0.0016170700000000, 0.0075394700000000, -0.0011759100000000 ] - [ 0.0000179200000000, 0.0002907200000000, 0.0002176800000000 ] - [ 0.0133032700000000, -0.0008083500000000, -0.0014494800000000 ] - [ 0.0003612800000000, -0.0000926600000000, 0.0002447300000000 ] - [ 0.0000480800000000, -0.0010670100000000, -0.0005453700000000 ] - [ 0.0000427400000000, -0.0010657000000000, 0.0002398300000000 ] - [ 0.0000350700000000, -0.0037420400000000, 0.0009381800000000 ] - [ -0.0001054400000000, -0.0002298900000000, 0.0012974300000000 ] - [ -0.0003919200000000, 0.0009690200000000, 0.0001087100000000 ] - [ 0.0005334800000000, 0.0011307900000000, 0.0075417500000000 ] - [ 0.0007708300000000, 0.0008829200000000, -0.0013255700000000 ] - [ 0.0001446900000000, -0.0011131100000000, 0.0003527000000000 ] - [ -0.0029868800000000, -0.0014784500000000, 0.0008913400000000 ] - [ -0.0015224200000000, -0.0008040000000000, -0.0001068200000000 ] - [ 0.0007173100000000, 0.0028550500000000, 0.0014454700000000 ] - [ -0.0008965000000000, 0.0007985500000000, -0.0000058000000000 ] - [ -0.0004007200000000, 0.0004826600000000, 0.0004868000000000 ] - [ 0.0009030600000000, 0.0006451600000000, 0.0000039200000000 ] - [ -0.0001822700000000, -0.0006776300000000, -0.0017345600000000 ] - [ 0.0021831400000000, -0.0007249800000000, -0.0016767200000000 ] - [ 0.0014342300000000, 0.0013505600000000, -0.0005358700000000 ] - [ -0.0010339200000000, 0.0004358900000000, -0.0006591000000000 ] - [ 0.0043474600000000, -0.0000383300000000, 0.0002557900000000 ] - [ 0.0017480500000000, -0.0005303500000000, 0.0001344400000000 ] - [ 0.0047794400000000, -0.0018811900000000, 0.0002024700000000 ] - [ -0.0001252600000000, -0.0011562200000000, -0.0006713600000000 ] - [ 0.0000179200000000, 0.0009201600000000, -0.0005875100000000 ] - [ 0.0010015700000000, 0.0005657800000000, -0.0007554800000000 ] - 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