# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/addc6bec-5eb6-4229-8e7c-64832f936423/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 KTeHOF4 / P2_1 (4) / materials id 555202](https://mdr.nims.go.jp/datasets/35c370d8-c075-4b40-a0df-7d2020ee25ed) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.932477080000000, 0.000000000000000, 0.001605620000000 ] # a - [ 0.000000000000000, 6.832941430000000, 0.000000000000000 ] # b - [ -2.189756610000000, 0.000000000000000, 7.393277840000000 ] # c points: - symbol: K # 1 coordinates: [ 0.330710750000000, 0.068882820000000, 0.698695700000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.669289250000000, 0.568882820000000, 0.301304300000000 ] mass: 39.098300 - symbol: Te # 3 coordinates: [ 0.049808930000000, 0.128978570000000, 0.163721260000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.950191070000000, 0.628978570000000, 0.836278740000000 ] mass: 127.600000 - symbol: H # 5 coordinates: [ 0.265652890000000, 0.611354220000000, 0.640132240000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.734347110000000, 0.111354220000000, 0.359867760000000 ] mass: 1.007940 - symbol: O # 7 coordinates: [ 0.071155190000000, 0.668103790000000, 0.623366710000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.928844810000000, 0.168103790000000, 0.376633290000000 ] mass: 15.999400 - symbol: F # 9 coordinates: [ 0.080014450000000, 0.352069990000000, 0.824058760000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.345671040000000, 0.709660390000000, 0.965464040000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.576568380000000, 0.557774590000000, 0.639044770000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.423431620000000, 0.057774590000000, 0.360955230000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.145528210000000, 0.418175630000000, 0.206718680000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.919985550000000, 0.852069990000000, 0.175941240000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.854471790000000, 0.918175630000000, 0.793281320000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.654328960000000, 0.209660390000000, 0.034535960000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.202718346152235, 0.000000000000000, 0.060041546937877 ] # a* - [ 0.000000000000000, 0.146349856828789, 0.000000000000000 ] # b* - [ -0.000044024942386, 0.000000000000000, 0.135244964105313 ] # c*unit_cell: lattice: - [ 4.932477080000000, 0.000000000000000, 0.001605620000000 ] # a - 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symbol: F # 9 coordinates: [ 0.080014450000000, 0.352069990000000, 0.824058760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.345671040000000, 0.709660390000000, 0.965464040000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.576568380000000, 0.557774590000000, 0.639044770000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.423431620000000, 0.057774590000000, 0.360955230000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.145528210000000, 0.418175630000000, 0.206718680000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.919985550000000, 0.852069990000000, 0.175941240000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.854471790000000, 0.918175630000000, 0.793281320000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.654328960000000, 0.209660390000000, 0.034535960000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 9.864954160000000, 0.000000000000000, 0.003211240000000 ] # a - [ 0.000000000000000, 13.665882860000000, 0.000000000000000 ] # b - [ -4.379513220000000, 0.000000000000000, 14.786555679999999 ] # c points: - symbol: K # 1 coordinates: [ 0.165355375000000, 0.034441410000000, 0.349347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.665355375000000, 0.034441410000000, 0.349347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.165355375000000, 0.534441410000000, 0.349347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.665355375000000, 0.534441410000000, 0.349347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.165355375000000, 0.034441410000000, 0.849347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.665355375000000, 0.034441410000000, 0.849347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.165355375000000, 0.534441410000000, 0.849347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.665355375000000, 0.534441410000000, 0.849347850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.334644625000000, 0.284441410000000, 0.150652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.834644625000000, 0.284441410000000, 0.150652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.334644625000000, 0.784441410000000, 0.150652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.834644625000000, 0.784441410000000, 0.150652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.334644625000000, 0.284441410000000, 0.650652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.834644625000000, 0.284441410000000, 0.650652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.334644625000000, 0.784441410000000, 0.650652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.834644625000000, 0.784441410000000, 0.650652150000000 ] mass: 39.098300 reduced_to: 9 - symbol: Te # 17 coordinates: [ 0.024904465000000, 0.064489285000000, 0.081860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.524904465000000, 0.064489285000000, 0.081860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.024904465000000, 0.564489285000000, 0.081860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.524904465000000, 0.564489285000000, 0.081860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.024904465000000, 0.064489285000000, 0.581860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.524904465000000, 0.064489285000000, 0.581860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 23 coordinates: [ 0.024904465000000, 0.564489285000000, 0.581860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.524904465000000, 0.564489285000000, 0.581860630000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.475095535000000, 0.314489285000000, 0.418139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.975095535000000, 0.314489285000000, 0.418139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.475095535000000, 0.814489285000000, 0.418139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.975095535000000, 0.814489285000000, 0.418139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.475095535000000, 0.314489285000000, 0.918139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.975095535000000, 0.314489285000000, 0.918139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.475095535000000, 0.814489285000000, 0.918139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 32 coordinates: [ 0.975095535000000, 0.814489285000000, 0.918139370000000 ] mass: 127.600000 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.132826445000000, 0.305677110000000, 0.320066120000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.632826445000000, 0.305677110000000, 0.320066120000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.132826445000000, 0.805677110000000, 0.320066120000000 ] mass: 1.007940 reduced_to: 33 - 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symbol: F # 99 coordinates: [ 0.072764105000000, 0.709087815000000, 0.103359340000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.572764105000000, 0.709087815000000, 0.103359340000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.072764105000000, 0.209087815000000, 0.603359340000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.572764105000000, 0.209087815000000, 0.603359340000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.072764105000000, 0.709087815000000, 0.603359340000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.572764105000000, 0.709087815000000, 0.603359340000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.459992775000000, 0.426034995000000, 0.087970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.959992775000000, 0.426034995000000, 0.087970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.459992775000000, 0.926034995000000, 0.087970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.959992775000000, 0.926034995000000, 0.087970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.459992775000000, 0.426034995000000, 0.587970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.959992775000000, 0.426034995000000, 0.587970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.459992775000000, 0.926034995000000, 0.587970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.959992775000000, 0.926034995000000, 0.587970620000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.427235895000000, 0.459087815000000, 0.396640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.927235895000000, 0.459087815000000, 0.396640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.427235895000000, 0.959087815000000, 0.396640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.927235895000000, 0.959087815000000, 0.396640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.427235895000000, 0.459087815000000, 0.896640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.927235895000000, 0.459087815000000, 0.896640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.427235895000000, 0.959087815000000, 0.896640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.927235895000000, 0.959087815000000, 0.896640660000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.327164480000000, 0.104830195000000, 0.017267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.827164480000000, 0.104830195000000, 0.017267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.327164480000000, 0.604830195000000, 0.017267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.827164480000000, 0.604830195000000, 0.017267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.327164480000000, 0.104830195000000, 0.517267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.827164480000000, 0.104830195000000, 0.517267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.327164480000000, 0.604830195000000, 0.517267980000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.827164480000000, 0.604830195000000, 0.517267980000000 ] mass: 18.998403 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.189667490000000, 0.006443540000000, 0.060534230000000 ] - [ -0.068427500000000, 1.229501750000000, -0.015389510000000 ] - [ 0.021179030000000, -0.003473820000000, 1.319035830000000 ]- # 2 (K) - [ 1.189667490000000, -0.006443540000000, 0.060534230000000 ] - [ 0.068427500000000, 1.229501750000000, 0.015389510000000 ] - [ 0.021179030000000, 0.003473820000000, 1.319035830000000 ]- # 3 (Te) - [ 3.851930040000000, 0.113733580000000, 0.549292030000000 ] - [ 0.245979440000000, 4.468200120000000, -0.114094210000000 ] - [ 0.585725960000000, -0.085551030000000, 3.192521550000000 ]- # 4 (Te) - [ 3.851930040000000, -0.113733580000000, 0.549292030000000 ] - 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