# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1cc5a806-aec3-48e6-bb90-65d6b30702de/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 Cs3TlO3 / P2_1/c (14) / materials id 756122](https://mdr.nims.go.jp/datasets/fd895219-fc45-427b-948a-776cf37283bd) ## 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, 1 ]primitive_cell: lattice: - [ 8.149652379999999, 0.000000000000000, 0.008456020000000 ] # a - [ 0.000000000000000, 7.339012990000000, 0.000000000000000 ] # b - [ -0.999870940000000, 0.000000000000000, 11.817657730000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.649981870000000, 0.671345940000000, 0.071318950000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.048558050000000, 0.370794050000000, 0.157262440000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.625396860000000, 0.182117080000000, 0.192432620000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.374603140000000, 0.682117080000000, 0.307567380000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.951441950000000, 0.870794050000000, 0.342737560000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.350018130000000, 0.171345940000000, 0.428681050000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.649981870000000, 0.828654060000000, 0.571318950000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.048558050000000, 0.129205950000000, 0.657262440000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.625396860000000, 0.317882920000000, 0.692432620000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.374603140000000, 0.817882920000000, 0.807567380000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.951441950000000, 0.629205950000000, 0.842737560000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.350018130000000, 0.328654060000000, 0.928681050000000 ] mass: 132.905452 - symbol: Tl # 13 coordinates: [ 0.161744380000000, 0.909002830000000, 0.070334080000000 ] mass: 204.383300 - symbol: Tl # 14 coordinates: [ 0.838255620000000, 0.409002830000000, 0.429665920000000 ] mass: 204.383300 - symbol: Tl # 15 coordinates: [ 0.161744380000000, 0.590997170000000, 0.570334080000000 ] mass: 204.383300 - symbol: Tl # 16 coordinates: [ 0.838255620000000, 0.090997170000000, 0.929665920000000 ] mass: 204.383300 - symbol: O # 17 coordinates: [ 0.253533060000000, 0.643210510000000, 0.040612280000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.894259480000000, 0.956954270000000, 0.097739630000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.294157260000000, 0.057863390000000, 0.202302020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.705842740000000, 0.557863390000000, 0.297697980000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.105740520000000, 0.456954270000000, 0.402260370000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.746466940000000, 0.143210510000000, 0.459387720000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.253533060000000, 0.856789490000000, 0.540612280000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.894259480000000, 0.543045730000000, 0.597739630000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.294157260000000, 0.442136610000000, 0.702302020000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.705842740000000, 0.942136610000000, 0.797697980000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.105740520000000, 0.043045730000000, 0.902260370000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.746466940000000, 0.356789490000000, 0.959387720000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.122693849039588, 0.000000000000000, 0.010380907703902 ] # a* - [ 0.000000000000000, 0.136258104647393, 0.000000000000000 ] # b* - [ -0.000087792493662, 0.000000000000000, 0.084611709162848 ] # c*unit_cell: lattice: - [ 8.149652379999999, 0.000000000000000, 0.008456020000000 ] # a - [ 0.000000000000000, 7.339012990000000, 0.000000000000000 ] # b - [ -0.999870940000000, 0.000000000000000, 11.817657730000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.649981870000000, 0.671345940000000, 0.071318950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.048558050000000, 0.370794050000000, 0.157262440000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.625396860000000, 0.182117080000000, 0.192432620000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.374603140000000, 0.682117080000000, 0.307567380000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.951441950000000, 0.870794050000000, 0.342737560000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.350018130000000, 0.171345940000000, 0.428681050000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.649981870000000, 0.828654060000000, 0.571318950000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.048558050000000, 0.129205950000000, 0.657262440000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.625396860000000, 0.317882920000000, 0.692432620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.374603140000000, 0.817882920000000, 0.807567380000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.951441950000000, 0.629205950000000, 0.842737560000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.350018130000000, 0.328654060000000, 0.928681050000000 ] mass: 132.905452 reduced_to: 12 - symbol: Tl # 13 coordinates: [ 0.161744380000000, 0.909002830000000, 0.070334080000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.838255620000000, 0.409002830000000, 0.429665920000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.161744380000000, 0.590997170000000, 0.570334080000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.838255620000000, 0.090997170000000, 0.929665920000000 ] mass: 204.383300 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.253533060000000, 0.643210510000000, 0.040612280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.894259480000000, 0.956954270000000, 0.097739630000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.294157260000000, 0.057863390000000, 0.202302020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.705842740000000, 0.557863390000000, 0.297697980000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.105740520000000, 0.456954270000000, 0.402260370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.746466940000000, 0.143210510000000, 0.459387720000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.253533060000000, 0.856789490000000, 0.540612280000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.894259480000000, 0.543045730000000, 0.597739630000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.294157260000000, 0.442136610000000, 0.702302020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.705842740000000, 0.942136610000000, 0.797697980000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.105740520000000, 0.043045730000000, 0.902260370000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.746466940000000, 0.356789490000000, 0.959387720000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 16.299304759999998, 0.000000000000000, 0.016912040000000 ] # a - [ 0.000000000000000, 14.678025979999999, 0.000000000000000 ] # b - [ -0.999870940000000, 0.000000000000000, 11.817657730000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.324990935000000, 0.335672970000000, 0.071318950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.824990935000000, 0.335672970000000, 0.071318950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.324990935000000, 0.835672970000000, 0.071318950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.824990935000000, 0.835672970000000, 0.071318950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.024279025000000, 0.185397025000000, 0.157262440000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.524279025000000, 0.185397025000000, 0.157262440000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.024279025000000, 0.685397025000000, 0.157262440000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.524279025000000, 0.685397025000000, 0.157262440000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.312698430000000, 0.091058540000000, 0.192432620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.812698430000000, 0.091058540000000, 0.192432620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.312698430000000, 0.591058540000000, 0.192432620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.812698430000000, 0.591058540000000, 0.192432620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.187301570000000, 0.341058540000000, 0.307567380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.687301570000000, 0.341058540000000, 0.307567380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.187301570000000, 0.841058540000000, 0.307567380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.687301570000000, 0.841058540000000, 0.307567380000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.475720975000000, 0.435397025000000, 0.342737560000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.975720975000000, 0.435397025000000, 0.342737560000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.475720975000000, 0.935397025000000, 0.342737560000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.975720975000000, 0.935397025000000, 0.342737560000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.175009065000000, 0.085672970000000, 0.428681050000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.675009065000000, 0.085672970000000, 0.428681050000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.175009065000000, 0.585672970000000, 0.428681050000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.675009065000000, 0.585672970000000, 0.428681050000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.324990935000000, 0.414327030000000, 0.571318950000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.824990935000000, 0.414327030000000, 0.571318950000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.324990935000000, 0.914327030000000, 0.571318950000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.824990935000000, 0.914327030000000, 0.571318950000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.024279025000000, 0.064602975000000, 0.657262440000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.524279025000000, 0.064602975000000, 0.657262440000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.024279025000000, 0.564602975000000, 0.657262440000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.524279025000000, 0.564602975000000, 0.657262440000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.312698430000000, 0.158941460000000, 0.692432620000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.812698430000000, 0.158941460000000, 0.692432620000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.312698430000000, 0.658941460000000, 0.692432620000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.812698430000000, 0.658941460000000, 0.692432620000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.187301570000000, 0.408941460000000, 0.807567380000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.687301570000000, 0.408941460000000, 0.807567380000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.187301570000000, 0.908941460000000, 0.807567380000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.687301570000000, 0.908941460000000, 0.807567380000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.475720975000000, 0.314602975000000, 0.842737560000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.975720975000000, 0.314602975000000, 0.842737560000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.475720975000000, 0.814602975000000, 0.842737560000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.975720975000000, 0.814602975000000, 0.842737560000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.175009065000000, 0.164327030000000, 0.928681050000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.675009065000000, 0.164327030000000, 0.928681050000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.175009065000000, 0.664327030000000, 0.928681050000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.675009065000000, 0.664327030000000, 0.928681050000000 ] mass: 132.905452 reduced_to: 45 - symbol: Tl # 49 coordinates: [ 0.080872190000000, 0.454501415000000, 0.070334080000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 50 coordinates: [ 0.580872190000000, 0.454501415000000, 0.070334080000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 51 coordinates: [ 0.080872190000000, 0.954501415000000, 0.070334080000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 52 coordinates: [ 0.580872190000000, 0.954501415000000, 0.070334080000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 53 coordinates: [ 0.419127810000000, 0.204501415000000, 0.429665920000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 54 coordinates: [ 0.919127810000000, 0.204501415000000, 0.429665920000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 55 coordinates: [ 0.419127810000000, 0.704501415000000, 0.429665920000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 56 coordinates: [ 0.919127810000000, 0.704501415000000, 0.429665920000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 57 coordinates: [ 0.080872190000000, 0.295498585000000, 0.570334080000000 ] mass: 204.383300 reduced_to: 57 - 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