# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3ede8e1-ab38-4760-8c14-9bc027d5e453/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 Sr5(AuO4)2 / I4/mmm (139) / materials id 28796](https://mdr.nims.go.jp/datasets/a7534565-15e0-4d20-9c35-b7f0cfe32159) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.136767085000000, 4.136767085000000, 3.247894470000000 ] # a - [ 4.136767085000000, -4.136767085000000, 3.247894470000000 ] # b - [ 4.136767085000000, 4.136767085000000, -3.247894470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.238472260000000, 0.494310430000000, 0.255838170000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.238472260000000, 0.982634090000000, 0.744161830000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.017365910000000, 0.761527740000000, 0.255838170000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.505689570000000, 0.761527740000000, 0.744161830000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.982634090000000, 0.238472260000000, 0.744161830000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.494310430000000, 0.238472260000000, 0.255838170000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.761527740000000, 0.505689570000000, 0.744161830000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.761527740000000, 0.017365910000000, 0.255838170000000 ] mass: 15.999400 - symbol: Sr # 9 coordinates: [ 0.277544050000000, 0.722455950000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.722455950000000, 0.277544050000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.277544050000000, 0.277544050000000, 0.555088100000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.722455950000000, 0.722455950000000, 0.444911900000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Au # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.120867331838191, 0.153945888518970 ] # a* - [ 0.120867331838191, 0.000000000000000, 0.153945888518970 ] # b* - [ 0.120867331838191, 0.120867331838191, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.273534170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.273534170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.495788940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.255838170000000, 0.000000000000000, 0.238472260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.744161830000000, 0.000000000000000, 0.238472260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.255838170000000, 0.761527740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.744161830000000, 0.761527740000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.744161830000000, 0.238472260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.255838170000000, 0.238472260000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.744161830000000, 0.000000000000000, 0.761527740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.255838170000000, 0.000000000000000, 0.761527740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.755838170000000, 0.500000000000000, 0.738472260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.244161830000000, 0.500000000000000, 0.738472260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.755838170000000, 0.261527740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.244161830000000, 0.261527740000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.244161830000000, 0.738472260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.755838170000000, 0.738472260000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.244161830000000, 0.500000000000000, 0.261527740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.755838170000000, 0.500000000000000, 0.261527740000000 ] mass: 15.999400 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.222455950000000, 0.777544050000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.777544050000000, 0.222455950000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.777544050000000, 0.777544050000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.222455950000000, 0.222455950000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.722455950000000, 0.277544050000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 23 coordinates: [ 0.277544050000000, 0.722455950000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 24 coordinates: [ 0.277544050000000, 0.277544050000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 25 coordinates: [ 0.722455950000000, 0.722455950000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Au # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 28 - symbol: Au # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 28supercell: lattice: - [ 8.273534170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.273534170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.991577879999999 ] # c points: - symbol: O # 1 coordinates: [ 0.255838170000000, 0.000000000000000, 0.119236130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.255838170000000, 0.000000000000000, 0.619236130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.744161830000000, 0.000000000000000, 0.119236130000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.744161830000000, 0.000000000000000, 0.619236130000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.255838170000000, 0.380763870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.255838170000000, 0.880763870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.744161830000000, 0.380763870000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.744161830000000, 0.880763870000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.744161830000000, 0.119236130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.744161830000000, 0.619236130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.255838170000000, 0.119236130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.255838170000000, 0.619236130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.744161830000000, 0.000000000000000, 0.380763870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.744161830000000, 0.000000000000000, 0.880763870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.255838170000000, 0.000000000000000, 0.380763870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.255838170000000, 0.000000000000000, 0.880763870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.755838170000000, 0.500000000000000, 0.369236130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.755838170000000, 0.500000000000000, 0.869236130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.244161830000000, 0.500000000000000, 0.369236130000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.244161830000000, 0.500000000000000, 0.869236130000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.755838170000000, 0.130763870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.755838170000000, 0.630763870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.244161830000000, 0.130763870000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.244161830000000, 0.630763870000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.244161830000000, 0.369236130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.244161830000000, 0.869236130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.755838170000000, 0.369236130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.755838170000000, 0.869236130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 29 coordinates: [ 0.244161830000000, 0.500000000000000, 0.130763870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.244161830000000, 0.500000000000000, 0.630763870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.755838170000000, 0.500000000000000, 0.130763870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.755838170000000, 0.500000000000000, 0.630763870000000 ] mass: 15.999400 reduced_to: 15 - symbol: Sr # 33 coordinates: [ 0.222455950000000, 0.777544050000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.222455950000000, 0.777544050000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.777544050000000, 0.222455950000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.777544050000000, 0.222455950000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.777544050000000, 0.777544050000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.777544050000000, 0.777544050000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.222455950000000, 0.222455950000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.222455950000000, 0.222455950000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.722455950000000, 0.277544050000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 44 coordinates: [ 0.722455950000000, 0.277544050000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 45 coordinates: [ 0.277544050000000, 0.722455950000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 46 coordinates: [ 0.277544050000000, 0.722455950000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 47 coordinates: [ 0.277544050000000, 0.277544050000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 48 coordinates: [ 0.277544050000000, 0.277544050000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 49 coordinates: [ 0.722455950000000, 0.722455950000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 50 coordinates: [ 0.722455950000000, 0.722455950000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 51 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Au # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 55born_effective_charge:- # 1 (O) - [ -2.691034050000000, -0.000000000000000, -0.194629220000000 ] - [ -0.000000000000000, -1.619889310000000, -0.000000000000000 ] - [ -0.106421090000000, -0.000000000000000, -1.660929890000000 ]- # 2 (O) - [ -2.691034050000000, -0.000000000000000, 0.194629220000000 ] - [ -0.000000000000000, -1.619889310000000, 0.000000000000000 ] - [ 0.106421090000000, 0.000000000000000, -1.660929890000000 ]- # 3 (O) - [ -1.619889310000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.691034050000000, 0.194629220000000 ] - [ -0.000000000000000, 0.106421090000000, -1.660929890000000 ]- # 4 (O) - [ -1.619889310000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.691034050000000, -0.194629220000000 ] - [ 0.000000000000000, -0.106421090000000, -1.660929890000000 ]- # 5 (O) - [ -1.619889310000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.691034050000000, 0.194629220000000 ] - [ -0.000000000000000, 0.106421090000000, -1.660929890000000 ]- # 6 (O) - [ -1.619889310000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.691034050000000, -0.194629220000000 ] - [ 0.000000000000000, -0.106421090000000, -1.660929890000000 ]- # 7 (O) - [ -2.691034050000000, -0.000000000000000, -0.194629220000000 ] - [ -0.000000000000000, -1.619889310000000, -0.000000000000000 ] - [ -0.106421090000000, -0.000000000000000, -1.660929890000000 ]- # 8 (O) - [ -2.691034050000000, -0.000000000000000, 0.194629220000000 ] - [ -0.000000000000000, -1.619889310000000, 0.000000000000000 ] - [ 0.106421090000000, 0.000000000000000, -1.660929890000000 ]- # 9 (Sr) - [ 2.458333140000000, 0.994664390000000, 0.000000000000000 ] - [ 0.994664390000000, 2.458333140000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.771337210000000 ]- # 10 (Sr) - [ 2.458333140000000, 0.994664390000000, 0.000000000000000 ] - [ 0.994664390000000, 2.458333140000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.771337210000000 ]- # 11 (Sr) - [ 2.458333140000000, -0.994664390000000, -0.000000000000000 ] - [ -0.994664390000000, 2.458333140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.771337210000000 ]- # 12 (Sr) - [ 2.458333140000000, -0.994664390000000, -0.000000000000000 ] - [ -0.994664390000000, 2.458333140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.771337210000000 ]- # 13 (Sr) - [ 3.486737660000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.486737660000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.515706430000000 ]- # 14 (Au) - 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