# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da85b5db-1d8a-4576-bec1-9e2f0eaa609f/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 K2NiP2 / Cmcm (63) / materials id 9672](https://mdr.nims.go.jp/datasets/6b285e28-82e0-42ae-9c14-f64c6e283e5d) ## 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: Ni # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 - symbol: Ni # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reciprocal_lattice: # without 2pi - [ 0.157887474433775, -0.073274074889012, 0.000000000000000 ] # a* - [ 0.157887474433775, 0.073274074889012, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180679615750685 ] # c*unit_cell: lattice: - [ 6.333624650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.647391680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.534658660000000 ] # c points: - symbol: P # 1 coordinates: [ 0.172168010000000, 0.099818700000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.672168010000000, 0.400181300000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.327831990000000, 0.400181300000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - 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symbol: K # 81 coordinates: [ 0.000000000000000, 0.787106530000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 55 - symbol: K # 82 coordinates: [ 0.500000000000000, 0.787106530000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 55 - symbol: K # 83 coordinates: [ 0.000000000000000, 0.787106530000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 55 - symbol: K # 84 coordinates: [ 0.500000000000000, 0.787106530000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 55 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.584985650000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 61 - symbol: K # 86 coordinates: [ 0.500000000000000, 0.584985650000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 61 - symbol: K # 87 coordinates: [ 0.000000000000000, 0.584985650000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 61 - symbol: K # 88 coordinates: [ 0.500000000000000, 0.584985650000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 61 - symbol: K # 89 coordinates: [ 0.000000000000000, 0.584985650000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 90 coordinates: [ 0.500000000000000, 0.584985650000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 91 coordinates: [ 0.250000000000000, 0.712893470000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 67 - symbol: K # 92 coordinates: [ 0.750000000000000, 0.712893470000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 67 - symbol: K # 93 coordinates: [ 0.250000000000000, 0.712893470000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 67 - symbol: K # 94 coordinates: [ 0.750000000000000, 0.712893470000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 67 - symbol: K # 95 coordinates: [ 0.250000000000000, 0.712893470000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 96 coordinates: [ 0.750000000000000, 0.712893470000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: Ni # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 117 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 118 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 58.693400 reduced_to: 103 - symbol: Ni # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 58.693400 reduced_to: 103born_effective_charge:- # 1 (P) - [ -1.074664950000000, -0.576054060000000, 0.000000000000000 ] - [ -1.339709210000000, -0.908369700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.661729020000000 ]- # 2 (P) - [ -1.074664950000000, 0.576054060000000, 0.000000000000000 ] - [ 1.339709210000001, -0.908369700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.661729020000000 ]- # 3 (P) - [ -1.074664950000000, -0.576054060000000, 0.000000000000000 ] - [ -1.339709210000001, -0.908369700000000, 0.000000000000000 ] - 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