# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d601bfd-47bc-43e7-a645-4f304b695d0e/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 Sr3Ti2O7 / I4/mmm (139) / materials id 3349](https://mdr.nims.go.jp/datasets/4ef1b85e-a0bf-45de-b9fc-315c098c161f) ## 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: - [ -1.946691455000000, 1.946691455000000, 10.129635060000000 ] # a - [ 1.946691455000000, -1.946691455000000, 10.129635060000000 ] # b - [ 1.946691455000000, 1.946691455000000, -10.129635060000000 ] # c points: - symbol: O # 1 coordinates: [ 0.403795810000000, 0.903795810000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.805877510000000, 0.805877510000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.096204190000000, 0.596204190000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.596204190000000, 0.096204190000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.903795810000000, 0.403795810000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.194122490000000, 0.194122490000000, 0.000000000000000 ] mass: 15.999400 - symbol: Ti # 8 coordinates: [ 0.097767760000000, 0.097767760000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.902232240000000, 0.902232240000000, 0.000000000000000 ] mass: 47.867000 - symbol: Sr # 10 coordinates: [ 0.315784040000000, 0.315784040000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.684215960000000, 0.684215960000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.256846044459573, 0.049360119790930 ] # a* - [ 0.256846044459573, 0.000000000000000, 0.049360119790930 ] # b* - [ 0.256846044459573, 0.256846044459573, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.893382910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.893382910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.259270120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.903795810000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.903795810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.903795810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805877510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.805877510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805877510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.805877510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.096204190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.403795810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.403795810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.403795810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.403795810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194122490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194122490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.194122490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.194122490000000 ] mass: 15.999400 reduced_to: 25 - symbol: Ti # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.597767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.597767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.597767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.597767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.902232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.097767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.097767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.097767760000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.402232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.402232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.402232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.402232240000000 ] mass: 47.867000 reduced_to: 61 - symbol: Sr # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.815784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.815784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.815784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.815784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.684215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.684215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.684215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.684215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.315784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.315784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.315784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.315784040000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.184215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.184215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.184215960000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.184215960000000 ] mass: 87.620000 reduced_to: 81born_effective_charge:- # 1 (O) - [ -2.088865420000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -5.743866800000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.668040040000000 ]- # 2 (O) - [ -2.051096410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.051096410000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -4.176146620000000 ]- # 3 (O) - [ -2.056864040000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.056864040000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -4.806993340000000 ]- # 4 (O) - [ -5.743866800000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.088865420000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.668040040000000 ]- # 5 (O) - [ -2.088865420000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -5.743866800000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.668040040000000 ]- # 6 (O) - [ -5.743866800000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.088865420000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.668040040000000 ]- # 7 (O) - [ -2.051096410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.051096410000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -4.176146620000000 ]- # 8 (Ti) - [ 7.248434780000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.248434780000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.881673620000000 ]- # 9 (Ti) - [ 7.248434780000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.248434780000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.881673620000000 ]- # 10 (Sr) - [ 2.368601850000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.368601850000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.940400130000000 ]- # 11 (Sr) - [ 2.590448070000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.590448070000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.187299230000000 ]- # 12 (Sr) - [ 2.368601850000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.368601850000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.940400130000000 ]dielectric_constant: - [ 5.695480970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.695480970000000, 0.000000000000000 ] - 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