# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f509f61-6aff-4e50-8c08-c1cffeab89eb/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 K2As2Pd / Cmcm (63) / materials id 8147](https://mdr.nims.go.jp/datasets/ef001e51-9bb4-4992-b162-4f119991bf4f) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.157479698929808, -0.069399634449917, 0.000000000000000 ] # a* - [ 0.157479698929808, 0.069399634449917, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167598973105673 ] # c*unit_cell: lattice: - [ 6.350024840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.409297799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.966623670000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.418809790000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.081190210000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.294744700000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.205255300000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.918809790000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.581190210000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.794744700000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.705255300000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.308933240000000, 0.389488030000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.191066760000000, 0.110511970000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.808933240000000, 0.110511970000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.691066760000000, 0.389488030000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.808933240000000, 0.889488030000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 14 coordinates: [ 0.691066760000000, 0.610511970000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 15 coordinates: [ 0.308933240000000, 0.610511970000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 16 coordinates: [ 0.191066760000000, 0.889488030000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18supercell: lattice: - [ 12.700049679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.409297799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.899871009999998 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.418809790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.418809790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.418809790000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.418809790000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.418809790000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.418809790000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.081190210000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.081190210000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.081190210000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.081190210000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.250000000000000, 0.081190210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.081190210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.294744700000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.294744700000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.294744700000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.294744700000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.250000000000000, 0.294744700000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 13 - 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symbol: K # 45 coordinates: [ 0.250000000000000, 0.705255300000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 46 coordinates: [ 0.750000000000000, 0.705255300000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 47 coordinates: [ 0.250000000000000, 0.705255300000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 48 coordinates: [ 0.750000000000000, 0.705255300000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: As # 49 coordinates: [ 0.154466620000000, 0.389488030000000, 0.083333333333333 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.654466620000000, 0.389488030000000, 0.083333333333333 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.154466620000000, 0.389488030000000, 0.416666666666667 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.654466620000000, 0.389488030000000, 0.416666666666667 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.154466620000000, 0.389488030000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - 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symbol: As # 81 coordinates: [ 0.345533380000000, 0.610511970000000, 0.583333333333333 ] mass: 74.921600 reduced_to: 55 - symbol: As # 82 coordinates: [ 0.845533380000000, 0.610511970000000, 0.583333333333333 ] mass: 74.921600 reduced_to: 55 - symbol: As # 83 coordinates: [ 0.345533380000000, 0.610511970000000, 0.916666666666667 ] mass: 74.921600 reduced_to: 55 - symbol: As # 84 coordinates: [ 0.845533380000000, 0.610511970000000, 0.916666666666667 ] mass: 74.921600 reduced_to: 55 - symbol: As # 85 coordinates: [ 0.154466620000000, 0.610511970000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 86 coordinates: [ 0.654466620000000, 0.610511970000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 87 coordinates: [ 0.154466620000000, 0.610511970000000, 0.583333333333333 ] mass: 74.921600 reduced_to: 61 - symbol: As # 88 coordinates: [ 0.654466620000000, 0.610511970000000, 0.583333333333333 ] mass: 74.921600 reduced_to: 61 - symbol: As # 89 coordinates: [ 0.154466620000000, 0.610511970000000, 0.916666666666667 ] mass: 74.921600 reduced_to: 61 - symbol: As # 90 coordinates: [ 0.654466620000000, 0.610511970000000, 0.916666666666667 ] mass: 74.921600 reduced_to: 61 - symbol: As # 91 coordinates: [ 0.095533380000000, 0.889488030000000, 0.083333333333333 ] mass: 74.921600 reduced_to: 67 - symbol: As # 92 coordinates: [ 0.595533380000000, 0.889488030000000, 0.083333333333333 ] mass: 74.921600 reduced_to: 67 - symbol: As # 93 coordinates: [ 0.095533380000000, 0.889488030000000, 0.416666666666667 ] mass: 74.921600 reduced_to: 67 - symbol: As # 94 coordinates: [ 0.595533380000000, 0.889488030000000, 0.416666666666667 ] mass: 74.921600 reduced_to: 67 - symbol: As # 95 coordinates: [ 0.095533380000000, 0.889488030000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 96 coordinates: [ 0.595533380000000, 0.889488030000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 67 - symbol: Pd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 117 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 118 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103born_effective_charge:- # 1 (K) - [ 1.428415220000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.780986480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.294810860000000 ]- # 2 (K) - [ 1.428415220000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.780986480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.294810860000000 ]- # 3 (K) - [ 0.606551650000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.738986060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.348208160000000 ]- # 4 (K) - [ 0.606551650000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.738986060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.348208160000000 ]- # 5 (As) - [ -0.757751830000000, -0.746709080000000, 0.000000000000000 ] - [ -1.534243180000000, -1.061312230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096695890000000 ]- # 6 (As) - [ -0.757751830000000, -0.746709080000000, 0.000000000000000 ] - [ -1.534243180000001, -1.061312230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096695890000000 ]- # 7 (As) - [ -0.757751830000000, 0.746709080000000, 0.000000000000000 ] - [ 1.534243180000001, -1.061312230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096695890000000 ]- # 8 (As) - [ -0.757751830000000, 0.746709080000000, 0.000000000000000 ] - [ 1.534243180000001, -1.061312230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096695890000000 ]- # 9 (Pd) - 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