# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eabc9391-eb9a-445c-998b-3280f3c3c472/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 Rb3Mo2Cl9 / P6_3/mmc (194) / materials id 29458](https://mdr.nims.go.jp/datasets/6fc92d65-0d69-4990-9a5a-e53526030e44) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.268124890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.634062440000000, 6.294380790000000, 0.000000000000000 ] # b - 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symbol: Mo # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.679141040000000 ] mass: 95.960000 reduced_to: 101 - symbol: Mo # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.679141040000000 ] mass: 95.960000 reduced_to: 101 - symbol: Mo # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.820858960000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.820858960000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.820858960000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.820858960000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.320858960000000 ] mass: 95.960000 reduced_to: 109 - symbol: Mo # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.320858960000000 ] mass: 95.960000 reduced_to: 109 - symbol: Mo # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.320858960000000 ] mass: 95.960000 reduced_to: 109 - symbol: Mo # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.320858960000000 ] mass: 95.960000 reduced_to: 109born_effective_charge:- # 1 (Cl) - [ -0.554382490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.219673620000000, 0.503348070000000 ] - [ -0.000000000000000, 0.718057800000000, -1.187878700000000 ]- # 2 (Cl) - [ -1.053350837500000, 0.288079509230049, 0.435912215384562 ] - [ 0.288079510262407, -0.720705272500000, -0.251674035346271 ] - [ 0.621856296444210, -0.359028899506023, -1.187878700000000 ]- # 3 (Cl) - [ -1.053350837500000, -0.288079510022769, -0.435912215384562 ] - [ -0.288079509469687, -0.720705272500000, -0.251674034653729 ] - [ -0.621856296444210, -0.359028900493977, -1.187878700000000 ]- # 4 (Cl) - [ -1.053350837500000, -0.288079510022769, 0.435912215384562 ] - [ -0.288079509469687, -0.720705272500000, 0.251674034653729 ] - [ 0.621856296444210, 0.359028900493977, -1.187878700000000 ]- # 5 (Cl) - [ -1.053350837500000, 0.288079509230049, 0.435912215384562 ] - [ 0.288079510262407, -0.720705272500000, -0.251674035346271 ] - [ 0.621856296444210, -0.359028899506023, -1.187878700000000 ]- # 6 (Cl) - [ -0.554382490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.219673620000000, -0.503348070000000 ] - [ 0.000000000000000, -0.718057800000000, -1.187878700000000 ]- # 7 (Cl) - [ -1.053350837500000, 0.288079509230049, -0.435912215384562 ] - [ 0.288079510262407, -0.720705272500000, 0.251674035346271 ] - [ -0.621856296444210, 0.359028899506023, -1.187878700000000 ]- # 8 (Cl) - [ -0.554382490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.219673620000000, -0.503348070000000 ] - [ 0.000000000000000, -0.718057800000000, -1.187878700000000 ]- # 9 (Cl) - [ -1.053350837500000, -0.288079510022769, 0.435912215384562 ] - [ -0.288079509469687, -0.720705272500000, 0.251674034653729 ] - [ 0.621856296444210, 0.359028900493977, -1.187878700000000 ]- # 10 (Cl) - [ -1.053350837500000, -0.288079510022769, -0.435912215384562 ] - [ -0.288079509469687, -0.720705272500000, -0.251674034653729 ] - [ -0.621856296444210, -0.359028900493977, -1.187878700000000 ]- # 11 (Cl) - [ -1.085899790000000, 0.433761310000000, 0.000000000000000 ] - [ 0.433761310000000, -0.585035380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.652821920000000 ]- # 12 (Cl) - [ -0.334603168861183, -0.000000002767037, 0.000000000000000 ] - [ -0.000000004321458, -1.336332001138817, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.652821920000000 ]- # 13 (Cl) - [ -1.085899796138817, -0.433761306094930, 0.000000000000000 ] - [ -0.433761306816575, -0.585035373861183, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.652821920000000 ]- # 14 (Cl) - [ -1.085899796138817, -0.433761306094930, 0.000000000000000 ] - [ -0.433761306816575, -0.585035373861183, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.652821920000000 ]- # 15 (Cl) - [ -0.334603168861183, -0.000000002767037, 0.000000000000000 ] - [ -0.000000004321458, -1.336332001138817, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.652821920000000 ]- # 16 (Cl) - [ -1.085899790000000, 0.433761310000000, 0.000000000000000 ] - [ 0.433761310000000, -0.585035380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.652821920000000 ]- # 17 (Cl) - [ -1.053350837500000, 0.288079509230049, -0.435912215384562 ] - [ 0.288079510262407, -0.720705272500000, 0.251674035346271 ] - [ -0.621856296444210, 0.359028899506023, -1.187878700000000 ]- # 18 (Cl) - [ -0.554382490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.219673620000000, 0.503348070000000 ] - [ -0.000000000000000, 0.718057800000000, -1.187878700000000 ]- # 19 (Rb) - [ 1.419011800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.419011800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.672332990000000 ]- # 20 (Rb) - [ 1.419011800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.419011800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.672332990000000 ]- # 21 (Rb) - [ 1.252549630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.252549630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.676434580000000 ]- # 22 (Rb) - [ 1.252549630000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252549630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.676434580000000 ]- # 23 (Rb) - [ 1.252549630000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252549630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.676434580000000 ]- # 24 (Rb) - [ 1.252549630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.252549630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.676434580000000 ]- # 25 (Mo) - [ 1.952230020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.952230020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.530267910000000 ]- # 26 (Mo) - [ 1.952230020000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.952230020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.530267910000000 ]- # 27 (Mo) - [ 1.952230020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.952230020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.530267910000000 ]- # 28 (Mo) - [ 1.952230020000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.952230020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.530267910000000 ]dielectric_constant: - [ 3.245919790000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.245919790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.037489340000000 ]displacements:- atom: 1 displacement: [ -0.0049999999964002, 0.0086602540399227, 0.0000000000000000 ] forces: - [ 0.0099744600000000, -0.0624615300000000, 0.0267830200000000 ] - 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