# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2da52563-bc6b-4ec9-93af-633098f105d6/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 Ba2SrI6 / P2_1/c (14) / materials id 756202](https://mdr.nims.go.jp/datasets/cb33a65c-e940-4700-837f-b9223cc49c53) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.603353300000000, 0.000000000000000, 0.016605650000000 ] # a - [ 0.000000000000000, 9.119416530000001, 0.000000000000000 ] # b - [ -7.388254830000000, 0.000000000000000, 11.042947650000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.210589520000000, 0.115425490000000, 0.753590670000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.789410480000000, 0.884574510000000, 0.246409330000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.210589520000000, 0.384574510000000, 0.253590670000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.789410480000000, 0.615425490000000, 0.746409330000000 ] mass: 137.327000 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: I # 7 coordinates: [ 0.354734830000000, 0.037450850000000, 0.226776540000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.718039210000000, 0.318107270000000, 0.558979900000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.083958210000000, 0.325550250000000, 0.935234310000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.916041790000000, 0.825550250000000, 0.564765690000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.281960790000000, 0.818107270000000, 0.941020100000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.645265170000000, 0.537450850000000, 0.273223460000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.354734830000000, 0.462549150000000, 0.726776540000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.718039210000000, 0.181892730000000, 0.058979900000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.083958210000000, 0.174449750000000, 0.435234310000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.916041790000000, 0.674449750000000, 0.064765690000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.281960790000000, 0.681892730000000, 0.441020100000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.645265170000000, 0.962549150000000, 0.773223460000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.131329020189071, 0.000000000000000, 0.087865332561916 ] # a* - [ 0.000000000000000, 0.109656138274890, 0.000000000000000 ] # b* - [ -0.000197483843374, 0.000000000000000, 0.090423406022426 ] # c*unit_cell: lattice: - [ 7.603353300000000, 0.000000000000000, 0.016605650000000 ] # a - [ 0.000000000000000, 9.119416530000001, 0.000000000000000 ] # b - [ -7.388254830000000, 0.000000000000000, 11.042947650000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.210589520000000, 0.115425490000000, 0.753590670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.789410480000000, 0.884574510000000, 0.246409330000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.210589520000000, 0.384574510000000, 0.253590670000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.789410480000000, 0.615425490000000, 0.746409330000000 ] mass: 137.327000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.354734830000000, 0.037450850000000, 0.226776540000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.718039210000000, 0.318107270000000, 0.558979900000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.083958210000000, 0.325550250000000, 0.935234310000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.916041790000000, 0.825550250000000, 0.564765690000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.281960790000000, 0.818107270000000, 0.941020100000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.645265170000000, 0.537450850000000, 0.273223460000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.354734830000000, 0.462549150000000, 0.726776540000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.718039210000000, 0.181892730000000, 0.058979900000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.083958210000000, 0.174449750000000, 0.435234310000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.916041790000000, 0.674449750000000, 0.064765690000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.281960790000000, 0.681892730000000, 0.441020100000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.645265170000000, 0.962549150000000, 0.773223460000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 15.206706600000000, 0.000000000000000, 0.033211300000000 ] # a - [ 0.000000000000000, 18.238833060000001, 0.000000000000000 ] # b - [ -14.776509660000000, 0.000000000000000, 22.085895300000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.105294760000000, 0.057712745000000, 0.376795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.605294760000000, 0.057712745000000, 0.376795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.105294760000000, 0.557712745000000, 0.376795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.605294760000000, 0.557712745000000, 0.376795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.105294760000000, 0.057712745000000, 0.876795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.605294760000000, 0.057712745000000, 0.876795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.105294760000000, 0.557712745000000, 0.876795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.605294760000000, 0.557712745000000, 0.876795335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.394705240000000, 0.442287255000000, 0.123204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.894705240000000, 0.442287255000000, 0.123204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.394705240000000, 0.942287255000000, 0.123204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.894705240000000, 0.942287255000000, 0.123204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.394705240000000, 0.442287255000000, 0.623204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.894705240000000, 0.442287255000000, 0.623204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.394705240000000, 0.942287255000000, 0.623204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.894705240000000, 0.942287255000000, 0.623204665000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.105294760000000, 0.192287255000000, 0.126795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.605294760000000, 0.192287255000000, 0.126795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.105294760000000, 0.692287255000000, 0.126795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.605294760000000, 0.692287255000000, 0.126795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.105294760000000, 0.192287255000000, 0.626795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.605294760000000, 0.192287255000000, 0.626795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.105294760000000, 0.692287255000000, 0.626795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.605294760000000, 0.692287255000000, 0.626795335000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.394705240000000, 0.307712745000000, 0.373204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.894705240000000, 0.307712745000000, 0.373204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.394705240000000, 0.807712745000000, 0.373204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.894705240000000, 0.807712745000000, 0.373204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.394705240000000, 0.307712745000000, 0.873204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.894705240000000, 0.307712745000000, 0.873204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.394705240000000, 0.807712745000000, 0.873204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.894705240000000, 0.807712745000000, 0.873204665000000 ] mass: 137.327000 reduced_to: 25 - symbol: Sr # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.177367415000000, 0.018725425000000, 0.113388270000000 ] mass: 126.904470 reduced_to: 49 - 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