# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e34e5816-6b94-4082-b41e-7b2b42d8fb97/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 Ho2Ti2O7 / P2_1 (4) / materials id 768695](https://mdr.nims.go.jp/datasets/fab183d5-fe65-4bac-b03f-fa8eb6c0e208) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.423203760000000, 0.000000000000000, -0.003286810000000 ] # a - [ 0.000000000000000, 5.259757390000000, 0.000000000000000 ] # b - 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symbol: Ti # 10 coordinates: [ 0.030044380000000, 0.232482040000000, 0.121956920000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.410645840000000, 0.206069870000000, 0.671846450000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.469137370000000, 0.733113020000000, 0.873641090000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.530862630000000, 0.233113020000000, 0.126358910000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.589354160000000, 0.706069870000000, 0.328153550000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.969955620000000, 0.732482040000000, 0.878043080000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.929283170000000, 0.216630360000000, 0.679262060000000 ] mass: 47.867000 - symbol: O # 17 coordinates: [ 0.008273380000000, 0.569163200000000, 0.178176520000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.073855950000000, 0.434628350000000, 0.408224770000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.172396740000000, 0.330015960000000, 0.684661920000000 ] mass: 15.999400 - 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