# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e34c325-b1cd-4f2d-bbe8-b8dded6ceecc/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 Tb2Ti2O7 / P4_12_12 (92) / materials id 769953](https://mdr.nims.go.jp/datasets/ee265a93-411e-4798-83ae-7c22e761c5a6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.031145020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.031145020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.086806800000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.872020680000000, 0.362101820000000, 0.867567050000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.137898180000000, 0.372020680000000, 0.117567050000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.637898180000000, 0.127979320000000, 0.632432950000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.372020680000000, 0.137898180000000, 0.882432950000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.627979320000000, 0.862101820000000, 0.382432950000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.362101820000000, 0.872020680000000, 0.132432950000000 ] mass: 158.925350 - symbol: Tb # 7 coordinates: [ 0.862101820000000, 0.627979320000000, 0.617567050000000 ] mass: 158.925350 - symbol: Tb # 8 coordinates: [ 0.127979320000000, 0.637898180000000, 0.367567050000000 ] mass: 158.925350 - symbol: Ti # 9 coordinates: [ 0.627789200000000, 0.405670490000000, 0.400494570000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.594329510000000, 0.372210800000000, 0.099505430000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.094329510000000, 0.127789200000000, 0.650494570000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.127789200000000, 0.094329510000000, 0.349505430000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.872210800000000, 0.905670490000000, 0.849505430000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.905670490000000, 0.872210800000000, 0.150494570000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.405670490000000, 0.627789200000000, 0.599505430000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.372210800000000, 0.594329510000000, 0.900494570000000 ] mass: 47.867000 - symbol: O # 17 coordinates: [ 0.585668730000000, 0.437679670000000, 0.589819550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.177688240000000, 0.423103930000000, 0.925254800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.562320330000000, 0.414331270000000, 0.910180450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.844495300000000, 0.358854030000000, 0.052124260000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.923103930000000, 0.322311760000000, 0.675254800000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.141145970000000, 0.344495300000000, 0.302124260000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.633224160000000, 0.366775840000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.133224160000000, 0.133224160000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.641145970000000, 0.155504700000000, 0.447875740000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.423103930000000, 0.177688240000000, 0.074745200000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.344495300000000, 0.141145970000000, 0.697875740000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.062320330000000, 0.085668730000000, 0.839819550000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.677688240000000, 0.076896070000000, 0.824745200000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.085668730000000, 0.062320330000000, 0.160180450000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.914331270000000, 0.937679670000000, 0.660180450000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.322311760000000, 0.923103930000000, 0.324745200000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.937679670000000, 0.914331270000000, 0.339819550000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.655504700000000, 0.858854030000000, 0.197875740000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.576896070000000, 0.822311760000000, 0.574745200000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.358854030000000, 0.844495300000000, 0.947875740000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.866775840000000, 0.866775840000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.366775840000000, 0.633224160000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.858854030000000, 0.655504700000000, 0.802124260000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.076896070000000, 0.677688240000000, 0.175254800000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.155504700000000, 0.641145970000000, 0.552124260000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.437679670000000, 0.585668730000000, 0.410180450000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.822311760000000, 0.576896070000000, 0.425254800000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.414331270000000, 0.562320330000000, 0.089819550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.142224345701235, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142224345701235, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082734837790243 ] # c*unit_cell: lattice: - [ 7.031145020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.031145020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.086806800000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.872020680000000, 0.362101820000000, 0.867567050000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.137898180000000, 0.372020680000000, 0.117567050000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.637898180000000, 0.127979320000000, 0.632432950000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.372020680000000, 0.137898180000000, 0.882432950000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.627979320000000, 0.862101820000000, 0.382432950000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.362101820000000, 0.872020680000000, 0.132432950000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.862101820000000, 0.627979320000000, 0.617567050000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.127979320000000, 0.637898180000000, 0.367567050000000 ] mass: 158.925350 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.627789200000000, 0.405670490000000, 0.400494570000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.594329510000000, 0.372210800000000, 0.099505430000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.094329510000000, 0.127789200000000, 0.650494570000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.127789200000000, 0.094329510000000, 0.349505430000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.872210800000000, 0.905670490000000, 0.849505430000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.905670490000000, 0.872210800000000, 0.150494570000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.405670490000000, 0.627789200000000, 0.599505430000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.372210800000000, 0.594329510000000, 0.900494570000000 ] mass: 47.867000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.585668730000000, 0.437679670000000, 0.589819550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.177688240000000, 0.423103930000000, 0.925254800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.562320330000000, 0.414331270000000, 0.910180450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.844495300000000, 0.358854030000000, 0.052124260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.923103930000000, 0.322311760000000, 0.675254800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.141145970000000, 0.344495300000000, 0.302124260000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.633224160000000, 0.366775840000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.133224160000000, 0.133224160000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.641145970000000, 0.155504700000000, 0.447875740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.423103930000000, 0.177688240000000, 0.074745200000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.344495300000000, 0.141145970000000, 0.697875740000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.062320330000000, 0.085668730000000, 0.839819550000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.677688240000000, 0.076896070000000, 0.824745200000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.085668730000000, 0.062320330000000, 0.160180450000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.914331270000000, 0.937679670000000, 0.660180450000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.322311760000000, 0.923103930000000, 0.324745200000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.937679670000000, 0.914331270000000, 0.339819550000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.655504700000000, 0.858854030000000, 0.197875740000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.576896070000000, 0.822311760000000, 0.574745200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.358854030000000, 0.844495300000000, 0.947875740000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.866775840000000, 0.866775840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.366775840000000, 0.633224160000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.858854030000000, 0.655504700000000, 0.802124260000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.076896070000000, 0.677688240000000, 0.175254800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.155504700000000, 0.641145970000000, 0.552124260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.437679670000000, 0.585668730000000, 0.410180450000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.822311760000000, 0.576896070000000, 0.425254800000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.414331270000000, 0.562320330000000, 0.089819550000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 7.031145020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.031145020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.086806800000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.872020680000000, 0.362101820000000, 0.867567050000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.137898180000000, 0.372020680000000, 0.117567050000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.637898180000000, 0.127979320000000, 0.632432950000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.372020680000000, 0.137898180000000, 0.882432950000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.627979320000000, 0.862101820000000, 0.382432950000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.362101820000000, 0.872020680000000, 0.132432950000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.862101820000000, 0.627979320000000, 0.617567050000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.127979320000000, 0.637898180000000, 0.367567050000000 ] mass: 158.925350 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.627789200000000, 0.405670490000000, 0.400494570000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.594329510000000, 0.372210800000000, 0.099505430000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.094329510000000, 0.127789200000000, 0.650494570000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.127789200000000, 0.094329510000000, 0.349505430000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.872210800000000, 0.905670490000000, 0.849505430000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.905670490000000, 0.872210800000000, 0.150494570000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.405670490000000, 0.627789200000000, 0.599505430000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.372210800000000, 0.594329510000000, 0.900494570000000 ] mass: 47.867000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.585668730000000, 0.437679670000000, 0.589819550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.177688240000000, 0.423103930000000, 0.925254800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.562320330000000, 0.414331270000000, 0.910180450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.844495300000000, 0.358854030000000, 0.052124260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.923103930000000, 0.322311760000000, 0.675254800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.141145970000000, 0.344495300000000, 0.302124260000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.633224160000000, 0.366775840000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.133224160000000, 0.133224160000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.641145970000000, 0.155504700000000, 0.447875740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.423103930000000, 0.177688240000000, 0.074745200000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.344495300000000, 0.141145970000000, 0.697875740000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.062320330000000, 0.085668730000000, 0.839819550000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.677688240000000, 0.076896070000000, 0.824745200000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.085668730000000, 0.062320330000000, 0.160180450000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.914331270000000, 0.937679670000000, 0.660180450000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.322311760000000, 0.923103930000000, 0.324745200000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.937679670000000, 0.914331270000000, 0.339819550000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.655504700000000, 0.858854030000000, 0.197875740000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.576896070000000, 0.822311760000000, 0.574745200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.358854030000000, 0.844495300000000, 0.947875740000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.866775840000000, 0.866775840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.366775840000000, 0.633224160000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.858854030000000, 0.655504700000000, 0.802124260000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.076896070000000, 0.677688240000000, 0.175254800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.155504700000000, 0.641145970000000, 0.552124260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.437679670000000, 0.585668730000000, 0.410180450000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.822311760000000, 0.576896070000000, 0.425254800000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.414331270000000, 0.562320330000000, 0.089819550000000 ] mass: 15.999400 reduced_to: 44displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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