# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/264a2699-9b98-4091-8ba3-bdeee10894d2/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 K4ZnAs2 / R-3m (166) / materials id 571461](https://mdr.nims.go.jp/datasets/27fd03e6-bd46-4bb9-9a0b-8f09c1990f01) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""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: - [ 2.848843713333336, 1.644780686666665, 8.909694233333324 ] # a - [ -2.848843716666664, 1.644780686666665, 8.909694233333324 ] # b - [ 0.000000003333336, -3.289561373333334, 8.909694233333324 ] # c points: - symbol: K # 1 coordinates: [ 0.383597810000000, 0.383597820000000, 0.383597810000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.208767430000000, 0.208767430000001, 0.208767430000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.791232570000000, 0.791232560000000, 0.791232570000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.616402190000000, 0.616402200000001, 0.616402190000000 ] mass: 39.098300 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: As # 6 coordinates: [ 0.085591040000000, 0.085591040000000, 0.085591040000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.914408970000000, 0.914408960000001, 0.914408970000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.175509803281715, 0.101330632290529, 0.037412432413926 ] # a* - [ -0.175509803281715, 0.101330631934838, 0.037412432413927 ] # b* - [ 0.000000000000000, -0.202661264225367, 0.037412432413926 ] # c*unit_cell: lattice: - [ 5.697687430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.848843720000000, 4.934342060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.729082699999999 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.050264480000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208767430000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124565900000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283068860000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.383597810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.542100770000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457899230000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.616402190000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.716931140000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875434100000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791232570000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949735520000000 ] mass: 39.098300 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085591040000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247742300000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418924370000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.581075630000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.752257700000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.914408960000000 ] mass: 74.921600 reduced_to: 17supercell: lattice: - [ 11.395374860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.697687440000000, 9.868684119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.729082699999999 ] # c points: - symbol: K # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.050264480000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.050264480000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.050264480000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.050264480000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208767430000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208767430000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208767430000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.208767430000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.124565900000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.124565900000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.124565900000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.124565900000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.283068860000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.283068860000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.283068860000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.283068860000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.383597810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.383597810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.383597810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.383597810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.542100770000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.542100770000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.542100770000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.542100770000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.457899230000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.457899230000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.457899230000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.457899230000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.616402190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.616402190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.616402190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.616402190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.716931140000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.716931140000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.716931140000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.716931140000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875434100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875434100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875434100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875434100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791232570000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791232570000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791232570000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791232570000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.949735520000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.949735520000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.949735520000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.949735520000000 ] mass: 39.098300 reduced_to: 13 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 49 - symbol: As # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085591040000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.085591040000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.085591040000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.085591040000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.247742300000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.247742300000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.247742300000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.247742300000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.418924370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.418924370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.418924370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.418924370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.581075630000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.581075630000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.581075630000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.581075630000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.752257700000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.752257700000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.752257700000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.752257700000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.914408960000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.914408960000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.914408960000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.914408960000000 ] mass: 74.921600 reduced_to: 65born_effective_charge:- # 1 (K) - [ 1.076014040000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.076014040000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.666360380000000 ]- # 2 (K) - [ 0.895455940000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.895455940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.356006690000000 ]- # 3 (K) - [ 0.895455940000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.895455940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.356006690000000 ]- # 4 (K) - [ 1.076014040000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.076014040000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.666360380000000 ]- # 5 (Zn) - [ -0.751736530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.751736530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.049603880000000 ]- # 6 (As) - [ -1.595601720000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.595601720000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -3.047169010000000 ]- # 7 (As) - [ -1.595601720000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.595601720000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -3.047169010000000 ]dielectric_constant: - [ 4.826921450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.826921460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.407727870000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0185928200000000, -0.0001185800000000, -0.0001753800000000 ] - [ 0.0007820900000000, 0.0000003800000000, -0.0001388400000000 ] - 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