# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff2f2ce9-ae5b-4ff6-824d-67a532e4891a/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 ThTi2O6 / C2/m (12) / materials id 5274](https://mdr.nims.go.jp/datasets/dfaefb09-c334-4a68-896a-2617001f5e9a) ## 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: "C2/m" number: 12 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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.101511251328758, -0.262164375920666, 0.057614195407446 ] # a* - [ 0.101511251328758, 0.262164375920666, 0.057614195407446 ] # b* - [ 0.000668370430759, 0.000000000000000, 0.164139761313068 ] # c*unit_cell: lattice: - [ 9.873944420000001, 0.000000000000000, -0.040206300000000 ] # a - [ 0.000000000000000, 3.814400780000000, 0.000000000000000 ] # b - [ -3.465823020000000, 0.000000000000000, 6.106481730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.775489680000000, 0.500000000000000, 0.401635110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.224510320000000, 0.500000000000000, 0.598364890000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.654694790000000, 0.000000000000000, 0.105283400000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.024736750000000, 0.000000000000000, 0.689239400000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Ti # 75 coordinates: [ 0.823106750000000, 0.666666666666667, 0.196547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.823106750000000, 0.000000000000000, 0.696547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.823106750000000, 0.333333333333333, 0.696547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 78 coordinates: [ 0.823106750000000, 0.666666666666667, 0.696547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 79 coordinates: [ 0.176893250000000, 0.000000000000000, 0.303452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 80 coordinates: [ 0.176893250000000, 0.333333333333333, 0.303452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 81 coordinates: [ 0.176893250000000, 0.666666666666667, 0.303452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 82 coordinates: [ 0.176893250000000, 0.000000000000000, 0.803452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 83 coordinates: [ 0.176893250000000, 0.333333333333333, 0.803452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 84 coordinates: [ 0.176893250000000, 0.666666666666667, 0.803452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 85 coordinates: [ 0.323106750000000, 0.166666666666667, 0.196547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 86 coordinates: [ 0.323106750000000, 0.500000000000000, 0.196547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 87 coordinates: [ 0.323106750000000, 0.833333333333333, 0.196547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 88 coordinates: [ 0.323106750000000, 0.166666666666667, 0.696547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 89 coordinates: [ 0.323106750000000, 0.500000000000000, 0.696547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 90 coordinates: [ 0.323106750000000, 0.833333333333333, 0.696547595000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 91 coordinates: [ 0.676893250000000, 0.166666666666667, 0.303452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 92 coordinates: [ 0.676893250000000, 0.500000000000000, 0.303452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 93 coordinates: [ 0.676893250000000, 0.833333333333333, 0.303452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 94 coordinates: [ 0.676893250000000, 0.166666666666667, 0.803452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 95 coordinates: [ 0.676893250000000, 0.500000000000000, 0.803452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 96 coordinates: [ 0.676893250000000, 0.833333333333333, 0.803452405000000 ] mass: 47.867000 reduced_to: 79 - symbol: Th # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 98 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 99 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 101 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 102 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 103 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 105 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 106 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 108 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 232.038060 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.054190620000000, 0.000000000000000, 0.210370180000000 ] - [ -0.000000000000000, -4.790283840000000, -0.000000000000000 ] - 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[ -1.432089390000000, -0.000000000000000, -3.244845390000000 ]- # 7 (Ti) - [ 5.870179080000000, 0.000000000000000, 1.000318640000000 ] - [ -0.000000000000000, 5.860553850000000, -0.000000000000000 ] - [ 0.347170230000000, -0.000000000000000, 4.884841630000000 ]- # 8 (Ti) - [ 5.870179080000000, 0.000000000000000, 1.000318640000000 ] - [ -0.000000000000000, 5.860553850000000, -0.000000000000000 ] - [ 0.347170230000000, -0.000000000000000, 4.884841630000000 ]- # 9 (Th) - [ 5.057819660000000, -0.000000000000000, -0.795446970000000 ] - [ 0.000000000000000, 5.981676380000000, 0.000000000000000 ] - [ 0.293558950000000, 0.000000000000000, 6.487745800000000 ]dielectric_constant: - [ 5.614145550000000, 0.000000000000000, 0.297923550000000 ] - [ 0.000000000000000, 5.749570410000000, 0.000000000000000 ] - [ 0.297925120000000, 0.000000000000000, 5.430607260000000 ]displacements:- atom: 1 displacement: [ 0.0099999170967675, 0.0000000000000000, -0.0000407192556151 ] forces: - [ -0.0782142600000000, 0.0000000000000000, 0.0210551000000000 ] - 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