# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b23e456-9ab7-431a-9e60-e364ece3b499/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 Li4Ti7O16 / Cm (8) / materials id 762351](https://mdr.nims.go.jp/datasets/eb7c2732-210f-47bd-9202-f4acd6084348) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ti # 9 coordinates: [ 0.603057480000000, 0.603057480000000, 0.133883310000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.388865150000000, 0.388865150000000, 0.642030350000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.629913540000000, 0.114930100000000, 0.367041280000000 ] mass: 47.867000 - symbol: O # 12 coordinates: [ 0.235556960000000, 0.708521700000000, 0.533344330000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.975412790000000, 0.975412790000000, 0.281835080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.030690340000000, 0.493825060000000, 0.713428960000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.769451990000000, 0.769451990000000, 0.451207180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.720745640000000, 0.720745640000000, 0.959643720000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.229449440000000, 0.229449440000000, 0.963886820000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.478157860000000, 0.966328980000000, 0.220771770000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.966328980000000, 0.478157860000000, 0.220771770000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.527553810000000, 0.527553810000000, 0.778767240000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.023908250000000, 0.023908250000000, 0.800303430000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.270316440000000, 0.785141100000000, 0.043834230000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.785141100000000, 0.270316440000000, 0.043834230000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.708521700000000, 0.235556960000000, 0.533344330000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.466847860000000, 0.466847860000000, 0.276125870000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.493825060000000, 0.030690340000000, 0.713428960000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.268522560000000, 0.268522560000000, 0.460538110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100834478836942, -0.170475531573649, -0.000255435599117 ] # a* - 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