# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd3a6441-be14-47ab-a9b7-2052881896da/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 Sn2OF2 / P4_2/nmc (137) / materials id 753683](https://mdr.nims.go.jp/datasets/82c22bab-4f72-4cf0-abe2-7041804cf51e) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.815491420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.815491420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.517065270000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.729162200000000, 0.180016500000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.229162200000000, 0.500000000000000, 0.680016500000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.770837800000000, 0.500000000000000, 0.680016500000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.270837800000000, 0.180016500000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.229162200000000, 0.319983500000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.729162200000000, 0.000000000000000, 0.819983500000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.270837800000000, 0.000000000000000, 0.819983500000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.770837800000000, 0.319983500000000 ] mass: 118.710000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.392671650000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.892671650000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.607328350000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.107328350000000 ] mass: 15.999400 - symbol: F # 13 coordinates: [ 0.700205260000000, 0.700205260000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.299794740000000, 0.700205260000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.700205260000000, 0.299794740000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.299794740000000, 0.299794740000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.200205260000000, 0.200205260000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.799794740000000, 0.200205260000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.200205260000000, 0.799794740000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.799794740000000, 0.799794740000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.127951007334098, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127951007334098, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181255785650693 ] # c*unit_cell: lattice: - [ 7.815491420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.815491420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.517065270000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.729162200000000, 0.180016500000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.229162200000000, 0.500000000000000, 0.680016500000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.770837800000000, 0.500000000000000, 0.680016500000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.270837800000000, 0.180016500000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.229162200000000, 0.319983500000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.729162200000000, 0.000000000000000, 0.819983500000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.270837800000000, 0.000000000000000, 0.819983500000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.770837800000000, 0.319983500000000 ] mass: 118.710000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.392671650000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.892671650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.607328350000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.107328350000000 ] mass: 15.999400 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.700205260000000, 0.700205260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.299794740000000, 0.700205260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.700205260000000, 0.299794740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.299794740000000, 0.299794740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.200205260000000, 0.200205260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.799794740000000, 0.200205260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.200205260000000, 0.799794740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.799794740000000, 0.799794740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20supercell: lattice: - [ 7.815491420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.815491420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.034130540000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.729162200000000, 0.090008250000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.000000000000000, 0.729162200000000, 0.590008250000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.229162200000000, 0.500000000000000, 0.340008250000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.229162200000000, 0.500000000000000, 0.840008250000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 5 coordinates: [ 0.770837800000000, 0.500000000000000, 0.340008250000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.770837800000000, 0.500000000000000, 0.840008250000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.270837800000000, 0.090008250000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.270837800000000, 0.590008250000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.229162200000000, 0.159991750000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.229162200000000, 0.659991750000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.729162200000000, 0.000000000000000, 0.409991750000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.729162200000000, 0.000000000000000, 0.909991750000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 13 coordinates: [ 0.270837800000000, 0.000000000000000, 0.409991750000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.270837800000000, 0.000000000000000, 0.909991750000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 15 coordinates: [ 0.500000000000000, 0.770837800000000, 0.159991750000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.500000000000000, 0.770837800000000, 0.659991750000000 ] mass: 118.710000 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.196335825000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.696335825000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.446335825000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.946335825000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.303664175000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.803664175000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.053664175000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.553664175000000 ] mass: 15.999400 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.700205260000000, 0.700205260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.700205260000000, 0.700205260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.299794740000000, 0.700205260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.299794740000000, 0.700205260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.700205260000000, 0.299794740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.700205260000000, 0.299794740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.299794740000000, 0.299794740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.299794740000000, 0.299794740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.200205260000000, 0.200205260000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.200205260000000, 0.200205260000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.799794740000000, 0.200205260000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.799794740000000, 0.200205260000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.200205260000000, 0.799794740000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.200205260000000, 0.799794740000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.799794740000000, 0.799794740000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.799794740000000, 0.799794740000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 39born_effective_charge:- # 1 (Sn) - [ 3.013612210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.150297690000000, -0.125901530000000 ] - [ 0.000000000000000, 0.120166600000000, 3.472371560000000 ]- # 2 (Sn) - [ 3.150297690000000, 0.000000000000000, -0.125901530000000 ] - [ 0.000000000000000, 3.013612210000000, 0.000000000000000 ] - [ 0.120166600000000, 0.000000000000000, 3.472371560000000 ]- # 3 (Sn) - [ 3.150297690000000, 0.000000000000000, 0.125901530000000 ] - [ 0.000000000000000, 3.013612210000000, 0.000000000000000 ] - [ -0.120166600000000, 0.000000000000000, 3.472371560000000 ]- # 4 (Sn) - [ 3.013612210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.150297690000000, 0.125901530000000 ] - [ 0.000000000000000, -0.120166600000000, 3.472371560000000 ]- # 5 (Sn) - [ 3.013612210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.150297690000000, 0.125901530000000 ] - [ 0.000000000000000, -0.120166600000000, 3.472371560000000 ]- # 6 (Sn) - [ 3.150297690000000, 0.000000000000000, 0.125901530000000 ] - [ 0.000000000000000, 3.013612210000000, 0.000000000000000 ] - [ -0.120166600000000, 0.000000000000000, 3.472371560000000 ]- # 7 (Sn) - [ 3.150297690000000, 0.000000000000000, -0.125901530000000 ] - [ 0.000000000000000, 3.013612210000000, 0.000000000000000 ] - [ 0.120166600000000, 0.000000000000000, 3.472371560000000 ]- # 8 (Sn) - [ 3.013612210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.150297690000000, -0.125901530000000 ] - [ 0.000000000000000, 0.120166600000000, 3.472371560000000 ]- # 9 (O) - [ -2.019321650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.087240490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.919725170000000 ]- # 10 (O) - [ -3.087240490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.019321650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.919725170000000 ]- # 11 (O) - [ -3.087240490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.019321650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.919725170000000 ]- # 12 (O) - [ -2.019321650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.087240490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.919725170000000 ]- # 13 (F) - [ -1.805314410000000, 0.058954690000000, 0.408997180000000 ] - [ 0.058954690000000, -1.805314410000000, -0.408997180000000 ] - [ 0.541796860000000, -0.541796860000000, -2.012508980000000 ]- # 14 (F) - [ -1.805314410000000, -0.058954690000000, -0.408997180000000 ] - [ -0.058954690000000, -1.805314410000000, -0.408997180000000 ] - [ -0.541796860000000, -0.541796860000000, -2.012508980000000 ]- # 15 (F) - [ -1.805314410000000, -0.058954690000000, 0.408997180000000 ] - [ -0.058954690000000, -1.805314410000000, 0.408997180000000 ] - [ 0.541796860000000, 0.541796860000000, -2.012508980000000 ]- # 16 (F) - [ -1.805314410000000, 0.058954690000000, -0.408997180000000 ] - [ 0.058954690000000, -1.805314410000000, 0.408997180000000 ] - [ -0.541796860000000, 0.541796860000000, -2.012508980000000 ]- # 17 (F) - [ -1.805314410000000, 0.058954690000000, -0.408997180000000 ] - [ 0.058954690000000, -1.805314410000000, 0.408997180000000 ] - [ -0.541796860000000, 0.541796860000000, -2.012508980000000 ]- # 18 (F) - [ -1.805314410000000, -0.058954690000000, 0.408997180000000 ] - [ -0.058954690000000, -1.805314410000000, 0.408997180000000 ] - [ 0.541796860000000, 0.541796860000000, -2.012508980000000 ]- # 19 (F) - [ -1.805314410000000, -0.058954690000000, -0.408997180000000 ] - [ -0.058954690000000, -1.805314410000000, -0.408997180000000 ] - [ -0.541796860000000, -0.541796860000000, -2.012508980000000 ]- # 20 (F) - [ -1.805314410000000, 0.058954690000000, 0.408997180000000 ] - [ 0.058954690000000, -1.805314410000000, -0.408997180000000 ] - [ 0.541796860000000, -0.541796860000000, -2.012508980000000 ]dielectric_constant: - [ 5.243806460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.243806460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.273135570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0529480200000000, -0.0000846200000000, -0.0001922200000000 ] - [ -0.0015365600000000, -0.0000657100000000, -0.0000860600000000 ] - [ -0.0001134900000000, -0.0077136500000000, 0.0053091700000000 ] - [ -0.0028051700000000, -0.0077363100000000, -0.0094838200000000 ] - [ 0.0000943100000000, 0.0076779200000000, -0.0055052800000000 ] - [ -0.0025466400000000, 0.0076529000000000, 0.0092590200000000 ] - 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