# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9e5f9d3-afa8-40b6-ab1e-ebc43717c197/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 SrLi2Nb2O7 / I4/mmm (139) / materials id 561294](https://mdr.nims.go.jp/datasets/6e657460-b517-4e66-b8d6-28404b9a4bd7) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.988541530000000, 1.988541530000000, 9.006660985000000 ] # a - [ 1.988541530000000, -1.988541530000000, 9.006660985000000 ] # b - [ 1.988541530000000, 1.988541530000000, -9.006660985000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Nb # 4 coordinates: [ 0.383742180000000, 0.383742180000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.616257820000000, 0.616257820000000, 0.000000000000000 ] mass: 92.906380 - symbol: O # 6 coordinates: [ 0.605276290000000, 0.105276290000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.105276290000000, 0.605276290000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.721225380000000, 0.721225380000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.894723710000000, 0.394723710000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.278774620000000, 0.278774620000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.394723710000000, 0.894723710000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.251440562068623, 0.055514468772913 ] # a* - [ 0.251440562068623, 0.000000000000000, 0.055514468772913 ] # b* - [ 0.251440562068623, 0.251440562068623, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.977083060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.977083060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.013321970000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.383742180000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.116257820000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.883742180000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.616257820000000 ] mass: 92.906380 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.105276290000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.105276290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221225380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.394723710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.278774620000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.394723710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.605276290000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.605276290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.721225380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778774620000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 17supercell: lattice: - [ 7.954166120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.954166120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.013321970000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Nb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.383742180000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.383742180000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.383742180000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.383742180000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.116257820000000 ] mass: 92.906380 reduced_to: 29 - 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symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.105276290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.221225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.221225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.221225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.221225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.394723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.394723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.394723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.394723710000000 ] mass: 15.999400 reduced_to: 53 - 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symbol: O # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.605276290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.605276290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.721225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.721225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.721225380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.778774620000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.778774620000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.778774620000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.778774620000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.894723710000000 ] mass: 15.999400 reduced_to: 65born_effective_charge:- # 1 (Sr) - [ 2.560122460000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.560122460000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.086517140000000 ]- # 2 (Li) - [ 1.026272070000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.026272070000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.414064250000000 ]- # 3 (Li) - [ 1.026272070000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.026272070000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.414064250000000 ]- # 4 (Nb) - [ 8.917913680000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 8.917913680000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 6.715332140000000 ]- # 5 (Nb) - [ 8.917913680000000, -0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, 8.917913680000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, 6.715332140000000 ]- # 6 (O) - [ -6.779683570000000, -0.000000000000000, -0.000000000000001 ] - [ -0.000000000000001, -1.825813850000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.431928040000000 ]- # 7 (O) - [ -1.825813850000000, 0.000000000000001, -0.000000000000000 ] - [ 0.000000000000001, -6.779683570000000, 0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, -1.431928040000000 ]- # 8 (O) - [ -1.553057310000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.553057310000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.960930520000000 ]- # 9 (O) - [ -1.825813850000000, 0.000000000000001, -0.000000000000000 ] - [ 0.000000000000001, -6.779683570000000, 0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, -1.431928040000000 ]- # 10 (O) - [ -1.553057310000000, -0.000000000000000, 0.000000000000001 ] - [ 0.000000000000000, -1.553057310000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -3.960930520000000 ]- # 11 (O) - [ -2.131384470000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131384470000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -4.695736720000000 ]- # 12 (O) - [ -6.779683570000000, -0.000000000000001, -0.000000000000001 ] - [ -0.000000000000001, -1.825813850000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.431928040000000 ]dielectric_constant: - [ 5.800552730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.800552730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.893824850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0477532700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0175339300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052692600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051490100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000014300000000, 0.0000034100000000, 0.0000000000000000 ] - [ -0.0000015600000000, -0.0000006500000000, 0.0000000000000000 ] - [ 0.0000014300000000, -0.0000034100000000, 0.0000000000000000 ] - [ -0.0000015600000000, 0.0000006500000000, 0.0000000000000000 ] - [ -0.0007612800000000, -0.0000000600000000, -0.0000017900000000 ] - [ 0.0007792900000000, -0.0000004400000000, 0.0000005000000000 ] - [ -0.0007612800000000, 0.0000000600000000, -0.0000017900000000 ] - [ 0.0007792900000000, 0.0000004400000000, 0.0000005000000000 ] - [ -0.0000104400000000, 0.0000000000000000, 0.0011326000000000 ] - 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