# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e4ce707-17fc-4ab3-9399-18428d7b6627/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 Rb2Se5 / P2_12_12_1 (19) / materials id 620372](https://mdr.nims.go.jp/datasets/ce50ec27-b298-4145-90a3-e9833316de5b) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.658675440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.184565550000000, 0.000000000000000 ] # b - 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symbol: Se # 103 coordinates: [ 0.453900440000000, 0.619866800000000, 0.335750240000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.953900440000000, 0.619866800000000, 0.335750240000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.377221855000000, 0.314727205000000, 0.150569220000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.877221855000000, 0.314727205000000, 0.150569220000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.377221855000000, 0.814727205000000, 0.150569220000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.877221855000000, 0.814727205000000, 0.150569220000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.448274995000000, 0.212214170000000, 0.985061170000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.948274995000000, 0.212214170000000, 0.985061170000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.448274995000000, 0.712214170000000, 0.985061170000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.948274995000000, 0.712214170000000, 0.985061170000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.247252410000000, -0.123118170000000, -0.009631110000000 ] - [ -0.199923600000000, 1.349127920000000, 0.140401860000000 ] - [ 0.158328200000000, -0.014745800000000, 1.262922680000000 ]- # 2 (Rb) - [ 1.273559310000000, -0.019243170000000, -0.045171440000000 ] - [ 0.021038780000000, 1.167762600000000, -0.078866930000000 ] - [ -0.028150450000000, -0.059435480000000, 1.356432780000000 ]- # 3 (Rb) - [ 1.247252410000000, -0.123118170000000, 0.009631110000000 ] - [ -0.199923600000000, 1.349127920000000, -0.140401860000000 ] - [ -0.158328200000000, 0.014745800000000, 1.262922680000000 ]- # 4 (Rb) - [ 1.273559310000000, -0.019243170000000, 0.045171440000000 ] - [ 0.021038780000000, 1.167762600000000, 0.078866930000000 ] - [ 0.028150450000000, 0.059435480000000, 1.356432780000000 ]- # 5 (Rb) - [ 1.273559310000000, 0.019243170000000, 0.045171440000000 ] - [ -0.021038780000000, 1.167762600000000, -0.078866930000000 ] - [ 0.028150450000000, -0.059435480000000, 1.356432780000000 ]- # 6 (Rb) - [ 1.273559310000000, 0.019243170000000, -0.045171440000000 ] - [ -0.021038780000000, 1.167762600000000, 0.078866930000000 ] - [ -0.028150450000000, 0.059435480000000, 1.356432780000000 ]- # 7 (Rb) - [ 1.247252410000000, 0.123118170000000, -0.009631110000000 ] - [ 0.199923600000000, 1.349127920000000, -0.140401860000000 ] - [ 0.158328200000000, 0.014745800000000, 1.262922680000000 ]- # 8 (Rb) - [ 1.247252410000000, 0.123118170000000, 0.009631110000000 ] - [ 0.199923600000000, 1.349127920000000, 0.140401860000000 ] - [ -0.158328200000000, -0.014745800000000, 1.262922680000000 ]- # 9 (Se) - [ -1.078118110000000, -0.173181080000000, -0.348801230000000 ] - [ 0.260103630000000, -0.622269270000000, 0.814962530000000 ] - [ -0.363941250000000, 0.134499540000000, -1.788316390000000 ]- # 10 (Se) - [ -0.245424750000000, 0.294693620000000, -0.394823650000000 ] - [ -0.228822620000000, -0.949741750000000, 0.358058900000000 ] - [ -0.381022020000000, -0.121583860000000, 0.584697550000000 ]- # 11 (Se) - [ -0.363379480000000, -0.752412690000000, -0.536715160000000 ] - [ -0.894335230000000, 1.356065510000000, -0.285907020000000 ] - [ -0.232363540000000, -0.057437870000000, 0.021838260000000 ]- # 12 (Se) - [ -0.363379480000000, 0.752412690000000, -0.536715160000000 ] - [ 0.894335230000000, 1.356065510000000, 0.285907020000000 ] - [ -0.232363540000000, 0.057437870000000, 0.021838260000000 ]- # 13 (Se) - [ -0.816546620000000, -0.104215650000000, 0.090966480000000 ] - [ 0.021225830000000, -1.365707220000000, 0.332521070000000 ] - [ 0.012646390000000, 0.309248330000000, -0.257411180000000 ]- # 14 (Se) - [ -0.245424750000000, 0.294693620000000, 0.394823650000000 ] - [ -0.228822620000000, -0.949741750000000, -0.358058900000000 ] - [ 0.381022020000000, 0.121583860000000, 0.584697550000000 ]- # 15 (Se) - [ -0.017342750000000, 0.687927180000000, 0.568994660000000 ] - [ 0.696203050000000, -0.935237790000000, 0.114888410000000 ] - [ 0.186328690000000, 0.146287790000000, -1.180163710000000 ]- # 16 (Se) - [ -0.363379480000000, 0.752412690000000, 0.536715160000000 ] - [ 0.894335230000000, 1.356065510000000, -0.285907020000000 ] - [ 0.232363540000000, -0.057437870000000, 0.021838260000000 ]- # 17 (Se) - [ -0.245424750000000, -0.294693620000000, -0.394823650000000 ] - [ 0.228822620000000, -0.949741750000000, -0.358058900000000 ] - [ -0.381022020000000, 0.121583860000000, 0.584697550000000 ]- # 18 (Se) - [ -1.078118110000000, 0.173181080000000, -0.348801230000000 ] - [ -0.260103630000000, -0.622269270000000, -0.814962530000000 ] - [ -0.363941250000000, -0.134499540000000, -1.788316390000000 ]- # 19 (Se) - [ -1.078118110000000, -0.173181080000000, 0.348801230000000 ] - [ 0.260103630000000, -0.622269270000000, -0.814962530000000 ] - [ 0.363941250000000, -0.134499540000000, -1.788316390000000 ]- # 20 (Se) - [ -0.017342750000000, -0.687927180000000, -0.568994660000000 ] - [ -0.696203050000000, -0.935237790000000, 0.114888410000000 ] - [ -0.186328690000000, 0.146287790000000, -1.180163710000000 ]- # 21 (Se) - [ -0.816546620000000, 0.104215650000000, -0.090966480000000 ] - [ -0.021225830000000, -1.365707220000000, 0.332521070000000 ] - [ -0.012646390000000, 0.309248330000000, -0.257411180000000 ]- # 22 (Se) - [ -0.245424750000000, -0.294693620000000, 0.394823650000000 ] - [ 0.228822620000000, -0.949741750000000, 0.358058900000000 ] - [ 0.381022020000000, -0.121583860000000, 0.584697550000000 ]- # 23 (Se) - [ -0.017342750000000, 0.687927180000000, -0.568994660000000 ] - [ 0.696203050000000, -0.935237790000000, -0.114888410000000 ] - [ -0.186328690000000, -0.146287790000000, -1.180163710000000 ]- # 24 (Se) - [ -0.363379480000000, -0.752412690000000, 0.536715160000000 ] - [ -0.894335230000000, 1.356065510000000, 0.285907020000000 ] - [ 0.232363540000000, 0.057437870000000, 0.021838260000000 ]- # 25 (Se) - [ -0.816546620000000, 0.104215650000000, 0.090966480000000 ] - [ -0.021225830000000, -1.365707220000000, -0.332521070000000 ] - [ 0.012646390000000, -0.309248330000000, -0.257411180000000 ]- # 26 (Se) - [ -0.017342750000000, -0.687927180000000, 0.568994660000000 ] - [ -0.696203050000000, -0.935237790000000, -0.114888410000000 ] - [ 0.186328690000000, -0.146287790000000, -1.180163710000000 ]- # 27 (Se) - [ -0.816546620000000, -0.104215650000000, -0.090966480000000 ] - [ 0.021225830000000, -1.365707220000000, -0.332521070000000 ] - [ -0.012646390000000, -0.309248330000000, -0.257411180000000 ]- # 28 (Se) - [ -1.078118110000000, 0.173181080000000, 0.348801230000000 ] - [ -0.260103630000000, -0.622269270000000, 0.814962530000000 ] - [ 0.363941250000000, 0.134499540000000, -1.788316390000000 ]dielectric_constant: - [ 9.755298290000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.948713100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.756052020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0210187400000000, 0.0027273300000000, 0.0039120700000000 ] - 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