# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6f13a7f-fbfa-4476-a0c0-cbdf9bc364fc/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 K4HgAs2 / R-3m (166) / materials id 29484](https://mdr.nims.go.jp/datasets/03462103-3198-4f82-8fdd-493ba5b9b304) ## 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: - [ 2.862189586666669, 1.652485926666665, 9.243425739999990 ] # a - [ -2.862189583333330, 1.652485926666665, 9.243425739999990 ] # b - [ -0.000000003333330, -3.304971853333335, 9.243425739999990 ] # c points: - symbol: K # 1 coordinates: [ 0.207811660000000, 0.207811660000001, 0.207811660000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.792188340000000, 0.792188330000000, 0.792188340000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.388823740000000, 0.388823750000000, 0.388823740000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.611176250000000, 0.611176260000001, 0.611176250000000 ] mass: 39.098300 - symbol: As # 5 coordinates: [ 0.910421980000000, 0.910421970000001, 0.910421980000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.089578020000000, 0.089578020000000, 0.089578020000000 ] mass: 74.921600 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.174691432957611, 0.100858145710026, 0.036061666173275 ] # a* - [ -0.174691432957611, 0.100858146062407, 0.036061666173275 ] # b* - [ -0.000000000000000, -0.201716291772433, 0.036061666173275 ] # c*unit_cell: lattice: - [ 5.724379170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.862189580000000, 4.957457780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.730277220000001 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207811660000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125521670000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055490410000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.277842920000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541144990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458855010000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388823740000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611176260000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874478330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792188340000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722157080000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944509590000000 ] mass: 39.098300 reduced_to: 4 - symbol: As # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.243755310000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089578020000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577088640000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422911360000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.910421980000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.756244690000000 ] mass: 74.921600 reduced_to: 14 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 19supercell: lattice: - [ 11.448758339999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.724379160000000, 9.914915560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.730277220000001 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207811660000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.207811660000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.207811660000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.207811660000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125521670000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125521670000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125521670000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125521670000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.055490410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.055490410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.055490410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.055490410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.277842920000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.277842920000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.277842920000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.277842920000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.541144990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.541144990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.541144990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.541144990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.458855010000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.458855010000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.458855010000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.458855010000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388823740000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.388823740000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.388823740000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.388823740000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611176260000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.611176260000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.611176260000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.611176260000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874478330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874478330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874478330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874478330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792188340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792188340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792188340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.792188340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.722157080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.722157080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.722157080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.722157080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.944509590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.944509590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.944509590000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.944509590000000 ] mass: 39.098300 reduced_to: 13 - symbol: As # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.243755310000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.243755310000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.243755310000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.243755310000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089578020000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.089578020000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.089578020000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.089578020000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.577088640000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.577088640000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.577088640000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.577088640000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.422911360000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.422911360000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.422911360000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.422911360000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.910421980000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.910421980000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.910421980000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.910421980000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.756244690000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.756244690000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.756244690000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.756244690000000 ] mass: 74.921600 reduced_to: 53 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73born_effective_charge:- # 1 (K) - [ 0.881528460000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.881528460000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.420997190000000 ]- # 2 (K) - [ 0.881528460000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.881528460000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.420997190000000 ]- # 3 (K) - [ 1.079860000000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.079860000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.571058440000000 ]- # 4 (K) - [ 1.079860000000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.079860000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.571058440000000 ]- # 5 (As) - [ -1.545377570000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.545377570000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.194071080000000 ]- # 6 (As) - [ -1.545377570000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.545377570000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.194071080000000 ]- # 7 (Hg) - [ -0.832021780000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.832021780000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.404030910000000 ]dielectric_constant: - [ 4.772552150000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.772552160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.372465850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0144543600000000, -0.0000866700000000, -0.0001134800000000 ] - 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