# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31f70432-06ce-4eab-95d4-d439ce94529c/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 K2GeAs2 / Ibam (72) / materials id 8930](https://mdr.nims.go.jp/datasets/c2e3e5b7-5fea-47c8-bead-9bbb4c862e4a) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: As # 9 coordinates: [ 0.605094010000000, 0.169821440000000, 0.774915450000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.394905990000000, 0.830178560000000, 0.225084550000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.074943043549203, 0.152690992225935 ] # a* - [ 0.143530298933927, 0.000000000000000, 0.152690992225935 ] # b* - [ 0.143530298933927, 0.074943043549203, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.967170050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.343466619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.549174810000000 ] # c points: - symbol: K # 1 coordinates: [ 0.164211100000000, 0.141993460000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.335788900000000, 0.358006540000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.664211100000000, 0.358006540000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.835788900000000, 0.141993460000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.664211100000000, 0.641993460000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.835788900000000, 0.858006540000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.164211100000000, 0.858006540000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.335788900000000, 0.641993460000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 10 - symbol: As # 13 coordinates: [ 0.169821440000000, 0.394905990000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.330178560000000, 0.105094010000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.669821440000000, 0.105094010000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.830178560000000, 0.394905990000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.669821440000000, 0.894905990000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 18 coordinates: [ 0.830178560000000, 0.605094010000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 19 coordinates: [ 0.169821440000000, 0.605094010000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 20 coordinates: [ 0.330178560000000, 0.894905990000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 16supercell: lattice: - [ 13.934340100000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: K # 9 coordinates: [ 0.167894450000000, 0.358006540000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.667894450000000, 0.358006540000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.167894450000000, 0.358006540000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.667894450000000, 0.358006540000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.332105550000000, 0.358006540000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.832105550000000, 0.358006540000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.332105550000000, 0.358006540000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.832105550000000, 0.358006540000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.332105550000000, 0.358006540000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - 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symbol: K # 27 coordinates: [ 0.332105550000000, 0.641993460000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 28 coordinates: [ 0.832105550000000, 0.641993460000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 29 coordinates: [ 0.332105550000000, 0.641993460000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 30 coordinates: [ 0.832105550000000, 0.641993460000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 31 coordinates: [ 0.417894450000000, 0.858006540000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 32 coordinates: [ 0.917894450000000, 0.858006540000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 33 coordinates: [ 0.417894450000000, 0.858006540000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 34 coordinates: [ 0.917894450000000, 0.858006540000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 35 coordinates: [ 0.417894450000000, 0.858006540000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - 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symbol: K # 45 coordinates: [ 0.167894450000000, 0.641993460000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 46 coordinates: [ 0.667894450000000, 0.641993460000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 47 coordinates: [ 0.167894450000000, 0.641993460000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 48 coordinates: [ 0.667894450000000, 0.641993460000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: Ge # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 49 - 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symbol: Ge # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.084910720000000, 0.394905990000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.584910720000000, 0.394905990000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.084910720000000, 0.394905990000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.584910720000000, 0.394905990000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.084910720000000, 0.394905990000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.584910720000000, 0.394905990000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.165089280000000, 0.105094010000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.665089280000000, 0.105094010000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.165089280000000, 0.105094010000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.665089280000000, 0.105094010000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 83 coordinates: [ 0.165089280000000, 0.105094010000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 84 coordinates: [ 0.665089280000000, 0.105094010000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 85 coordinates: [ 0.334910720000000, 0.105094010000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.834910720000000, 0.105094010000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.334910720000000, 0.105094010000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.834910720000000, 0.105094010000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.334910720000000, 0.105094010000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 90 coordinates: [ 0.834910720000000, 0.105094010000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 91 coordinates: [ 0.415089280000000, 0.394905990000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.915089280000000, 0.394905990000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.415089280000000, 0.394905990000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.915089280000000, 0.394905990000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.415089280000000, 0.394905990000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.915089280000000, 0.394905990000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.334910720000000, 0.894905990000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 98 coordinates: [ 0.834910720000000, 0.894905990000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 99 coordinates: [ 0.334910720000000, 0.894905990000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 100 coordinates: [ 0.834910720000000, 0.894905990000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 101 coordinates: [ 0.334910720000000, 0.894905990000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 102 coordinates: [ 0.834910720000000, 0.894905990000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 103 coordinates: [ 0.415089280000000, 0.605094010000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 104 coordinates: [ 0.915089280000000, 0.605094010000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 105 coordinates: [ 0.415089280000000, 0.605094010000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 106 coordinates: [ 0.915089280000000, 0.605094010000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 107 coordinates: [ 0.415089280000000, 0.605094010000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 108 coordinates: [ 0.915089280000000, 0.605094010000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 109 coordinates: [ 0.084910720000000, 0.605094010000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 110 coordinates: [ 0.584910720000000, 0.605094010000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 111 coordinates: [ 0.084910720000000, 0.605094010000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 112 coordinates: [ 0.584910720000000, 0.605094010000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 113 coordinates: [ 0.084910720000000, 0.605094010000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 114 coordinates: [ 0.584910720000000, 0.605094010000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 115 coordinates: [ 0.165089280000000, 0.894905990000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 116 coordinates: [ 0.665089280000000, 0.894905990000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 117 coordinates: [ 0.165089280000000, 0.894905990000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 118 coordinates: [ 0.665089280000000, 0.894905990000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 119 coordinates: [ 0.165089280000000, 0.894905990000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 120 coordinates: [ 0.665089280000000, 0.894905990000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.251307860000000, -0.314474780000000, -0.000000000000000 ] - [ -0.180526980000000, 1.188799710000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.293950080000000 ]- # 2 (K) - [ 1.251307860000000, -0.314474780000000, -0.000000000000000 ] - [ -0.180526980000000, 1.188799710000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.293950080000000 ]- # 3 (K) - [ 1.251307860000000, 0.314474780000000, 0.000000000000000 ] - [ 0.180526980000000, 1.188799710000000, -0.000000000000000 ] - 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