# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4c776a2-9110-4adc-a056-eff22da92b05/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 K4CdAs2 / R-3m (166) / materials id 29585](https://mdr.nims.go.jp/datasets/7e0e582c-c2ac-444b-9960-4343df741064) ## 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: - 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[ -0.174123865386692, 0.100530460434958, 0.036182631224686 ] # b* - [ -0.000000000000000, -0.201060920869915, 0.036182631224686 ] # c*unit_cell: lattice: - [ 5.743038140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.871519070000000, 4.973616930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.637569910000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208300780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125032550000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.057776400000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.275556930000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541634120000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458365880000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.391109730000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.608890270000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874967450000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791699220000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724443070000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.942223600000000 ] mass: 39.098300 reduced_to: 4 - symbol: As # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.243734360000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089598970000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577067700000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422932300000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.910401030000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.756265640000000 ] mass: 74.921600 reduced_to: 14 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 19supercell: lattice: - [ 11.486076280000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.743038140000000, 9.947233860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.637569910000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208300780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208300780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208300780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.208300780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125032550000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125032550000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125032550000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125032550000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.057776400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.057776400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.057776400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.057776400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.275556930000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.275556930000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.275556930000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.275556930000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.541634120000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.541634120000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.541634120000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: K # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791699220000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791699220000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791699220000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.724443070000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.724443070000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.724443070000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.724443070000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.942223600000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.942223600000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.942223600000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.942223600000000 ] mass: 39.098300 reduced_to: 13 - symbol: As # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.243734360000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.243734360000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.243734360000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.243734360000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089598970000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.089598970000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.089598970000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.089598970000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.577067700000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.577067700000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.577067700000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.577067700000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.422932300000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.422932300000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.422932300000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.422932300000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.910401030000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.910401030000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.910401030000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.910401030000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.756265640000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.756265640000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.756265640000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.756265640000000 ] mass: 74.921600 reduced_to: 53 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73born_effective_charge:- # 1 (K) - [ 0.883745180000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.883745180000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.387649970000000 ]- # 2 (K) - [ 0.883745180000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.883745180000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.387649970000000 ]- # 3 (K) - [ 1.068223490000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.068223490000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.669954880000000 ]- # 4 (K) - [ 1.068223490000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.068223490000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.669954880000000 ]- # 5 (As) - [ -1.609992370000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.609992370000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.128629700000000 ]- # 6 (As) - [ -1.609992370000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.609992370000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.128629700000000 ]- # 7 (Cd) - [ -0.683952600000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.683952600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.142049710000000 ]dielectric_constant: - [ 5.048052690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.048052680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.002084700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0144452100000000, -0.0000825700000000, -0.0000358400000000 ] - 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