# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07548867-313d-49fa-8240-d2e57eb6d3b9/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 K4Hf5O12 / P-3m1 (164) / materials id 974482](https://mdr.nims.go.jp/datasets/409c0666-f6a7-4a62-afed-0e53a0af5fc1) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.764623880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.882311940000000, 4.992310710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.327366189999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.176046530000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823953470000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.387432400000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612567600000000 ] mass: 39.098300 - symbol: Hf # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.023144550000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976855450000000 ] mass: 178.490000 - symbol: Hf # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.717147740000000 ] mass: 178.490000 - symbol: Hf # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282852260000000 ] mass: 178.490000 - symbol: O # 10 coordinates: [ 0.669850790000000, 0.834925390000000, 0.378787260000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.165074610000000, 0.330149210000000, 0.378787260000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.165074610000000, 0.834925390000000, 0.378787260000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.834925390000000, 0.165074610000000, 0.621212740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.834925390000000, 0.669850790000000, 0.621212740000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.330149210000000, 0.165074610000000, 0.621212740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.020047350000000, 0.510023680000000, 0.122362920000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.489976320000000, 0.979952650000000, 0.122362920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.489976320000000, 0.510023680000000, 0.122362920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.510023680000000, 0.489976320000000, 0.877637080000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.510023680000000, 0.020047350000000, 0.877637080000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.979952650000000, 0.489976320000000, 0.877637080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173471855374544, 0.100154022664988, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200308045329975, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.096830109594477 ] # c*unit_cell: lattice: - [ 5.764623880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.882311940000000, 4.992310710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.327366189999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.176046530000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823953470000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.387432400000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612567600000000 ] mass: 39.098300 reduced_to: 4 - symbol: Hf # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.023144550000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976855450000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.717147740000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282852260000000 ] mass: 178.490000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.669850790000000, 0.834925390000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.165074610000000, 0.330149210000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.165074610000000, 0.834925390000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.834925390000000, 0.165074610000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.834925390000000, 0.669850790000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.330149210000000, 0.165074610000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.020047350000000, 0.510023680000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.489976320000000, 0.979952650000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.489976320000000, 0.510023680000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.510023680000000, 0.489976320000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.510023680000000, 0.020047350000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.979952650000000, 0.489976320000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 21supercell: lattice: - [ 11.529247760000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.764623880000000, 9.984621420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.327366189999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.176046530000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.176046530000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.176046530000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.176046530000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823953470000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.823953470000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.823953470000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.823953470000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.387432400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.387432400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.387432400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.387432400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.612567600000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.612567600000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.612567600000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.612567600000000 ] mass: 39.098300 reduced_to: 13 - symbol: Hf # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.023144550000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.023144550000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.023144550000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.023144550000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.976855450000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.976855450000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.976855450000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.976855450000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.717147740000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.717147740000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.717147740000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.717147740000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.282852260000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.282852260000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.282852260000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.282852260000000 ] mass: 178.490000 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.334925395000000, 0.417462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.834925395000000, 0.417462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.334925395000000, 0.917462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.834925395000000, 0.917462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.082537305000000, 0.165074605000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.582537305000000, 0.165074605000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.082537305000000, 0.665074605000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.582537305000000, 0.665074605000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.082537305000000, 0.417462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.582537305000000, 0.417462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.082537305000000, 0.917462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.582537305000000, 0.917462695000000, 0.378787260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.417462695000000, 0.082537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.917462695000000, 0.082537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.417462695000000, 0.582537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.917462695000000, 0.582537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.417462695000000, 0.334925395000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.917462695000000, 0.334925395000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.417462695000000, 0.834925395000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.917462695000000, 0.834925395000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.165074605000000, 0.082537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.665074605000000, 0.082537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.165074605000000, 0.582537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.665074605000000, 0.582537305000000, 0.621212740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.010023675000000, 0.255011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.510023675000000, 0.255011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.010023675000000, 0.755011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.510023675000000, 0.755011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.244988160000000, 0.489976325000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.744988160000000, 0.489976325000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.244988160000000, 0.989976325000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.744988160000000, 0.989976325000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.244988160000000, 0.255011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.744988160000000, 0.255011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.244988160000000, 0.755011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.744988160000000, 0.755011840000000, 0.122362920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.255011840000000, 0.244988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.755011840000000, 0.244988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.255011840000000, 0.744988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.755011840000000, 0.744988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.255011840000000, 0.010023675000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.755011840000000, 0.010023675000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.255011840000000, 0.510023675000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.755011840000000, 0.510023675000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.489976325000000, 0.244988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.989976325000000, 0.244988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.489976325000000, 0.744988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.989976325000000, 0.744988160000000, 0.877637080000000 ] mass: 15.999400 reduced_to: 81born_effective_charge:- # 1 (K) - [ 1.224837410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.224837410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109370710000000 ]- # 2 (K) - [ 1.224837410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.224837410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109370710000000 ]- # 3 (K) - [ 1.199475930000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.199475930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.167080430000000 ]- # 4 (K) - [ 1.199475930000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.199475930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.167080430000000 ]- # 5 (Hf) - [ 4.317485710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.317485710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.909949800000000 ]- # 6 (Hf) - [ 4.317485710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.317485710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.909949800000000 ]- # 7 (Hf) - [ 6.162880100000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.162880100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.288634210000000 ]- # 8 (Hf) - [ 5.058331670000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.058331670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.313267000000000 ]- # 9 (Hf) - [ 5.058331670000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.058331670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.313267000000000 ]- # 10 (O) - [ -3.318017300000001, -1.104289630000000, -1.367317200000000 ] - [ -1.104289620000001, -2.042893470000000, -0.789420950000000 ] - [ -1.216020930000000, -0.702070010000000, -2.436400090000000 ]- # 11 (O) - [ -1.405331559114409, -0.000000010326772, 0.000000004847496 ] - [ 0.000000005575862, -3.955579210885592, 1.578841908396110 ] - [ -0.000000000520160, 1.404140019099057, -2.436400090000000 ]- # 12 (O) - [ -3.318017295885591, 1.104289616472821, 1.367317195152503 ] - [ 1.104289638278090, -2.042893474114409, -0.789420958396110 ] - [ 1.216020930520160, -0.702070009099057, -2.436400090000000 ]- # 13 (O) - [ -3.318017295885591, 1.104289616472821, 1.367317195152503 ] - 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