# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b23ab4f-3b61-40e6-93da-abcb811bd7f6/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 CaTeO4 / Pbcn (60) / materials id 12221](https://mdr.nims.go.jp/datasets/441e1693-0722-4a54-9138-fdfea6d046ec) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.218832050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.671980300000000, 0.000000000000000 ] # b - 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symbol: Te # 128 coordinates: [ 0.750000000000000, 0.072532220000000, 0.083333333333333 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 129 coordinates: [ 0.250000000000000, 0.072532220000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 130 coordinates: [ 0.750000000000000, 0.072532220000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 131 coordinates: [ 0.250000000000000, 0.072532220000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 132 coordinates: [ 0.750000000000000, 0.072532220000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 133 coordinates: [ 0.000000000000000, 0.572532220000000, 0.083333333333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 134 coordinates: [ 0.500000000000000, 0.572532220000000, 0.083333333333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 135 coordinates: [ 0.000000000000000, 0.572532220000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 136 coordinates: [ 0.500000000000000, 0.572532220000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 137 coordinates: [ 0.000000000000000, 0.572532220000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 138 coordinates: [ 0.500000000000000, 0.572532220000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 139 coordinates: [ 0.250000000000000, 0.927467780000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 140 coordinates: [ 0.750000000000000, 0.927467780000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 141 coordinates: [ 0.250000000000000, 0.927467780000000, 0.583333333333333 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 142 coordinates: [ 0.750000000000000, 0.927467780000000, 0.583333333333333 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 143 coordinates: [ 0.250000000000000, 0.927467780000000, 0.916666666666667 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 144 coordinates: [ 0.750000000000000, 0.927467780000000, 0.916666666666667 ] mass: 127.600000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -1.637477210000000, 0.269349530000000, -0.495507040000000 ] - [ 0.205182010000000, -1.953850100000000, 0.183883460000000 ] - [ -0.417550900000000, -0.001590620000000, -1.641933010000000 ]- # 2 (O) - [ -1.637477210000000, 0.269349530000000, 0.495507040000000 ] - [ 0.205182010000000, -1.953850100000000, -0.183883460000000 ] - [ 0.417550900000000, 0.001590620000000, -1.641933010000000 ]- # 3 (O) - [ -1.637477210000000, -0.269349530000000, 0.495507040000000 ] - [ -0.205182010000000, -1.953850100000000, 0.183883460000000 ] - [ 0.417550900000000, -0.001590620000000, -1.641933010000000 ]- # 4 (O) - [ -1.637477210000000, -0.269349530000000, -0.495507040000000 ] - [ -0.205182010000000, -1.953850100000000, -0.183883460000000 ] - [ -0.417550900000000, 0.001590620000000, -1.641933010000000 ]- # 5 (O) - [ -1.637477210000000, 0.269349530000000, -0.495507040000000 ] - [ 0.205182010000000, -1.953850100000000, 0.183883460000000 ] - [ -0.417550900000000, -0.001590620000000, -1.641933010000000 ]- # 6 (O) - [ -1.637477210000000, 0.269349530000000, 0.495507040000000 ] - [ 0.205182010000000, -1.953850100000000, -0.183883460000000 ] - [ 0.417550900000000, 0.001590620000000, -1.641933010000000 ]- # 7 (O) - [ -1.637477210000000, -0.269349530000000, 0.495507040000000 ] - [ -0.205182010000000, -1.953850100000000, 0.183883460000000 ] - [ 0.417550900000000, -0.001590620000000, -1.641933010000000 ]- # 8 (O) - [ -1.637477210000000, -0.269349530000000, -0.495507040000000 ] - [ -0.205182010000000, -1.953850100000000, -0.183883460000000 ] - [ -0.417550900000000, 0.001590620000000, -1.641933010000000 ]- # 9 (O) - [ -1.418431280000000, 0.288355970000000, 0.232410440000000 ] - [ 0.298802010000000, -1.766786460000000, 0.400046630000000 ] - [ 0.133684650000000, 0.584220530000000, -2.322315120000000 ]- # 10 (O) - [ -1.418431280000000, 0.288355970000000, -0.232410440000000 ] - [ 0.298802010000000, -1.766786460000001, -0.400046630000000 ] - [ -0.133684650000000, -0.584220530000000, -2.322315120000000 ]- # 11 (O) - [ -1.418431280000000, -0.288355970000000, -0.232410440000000 ] - [ -0.298802010000000, -1.766786460000001, 0.400046630000000 ] - [ -0.133684650000000, 0.584220530000000, -2.322315120000000 ]- # 12 (O) - [ -1.418431280000000, -0.288355970000000, 0.232410440000000 ] - [ -0.298802010000000, -1.766786460000001, -0.400046630000000 ] - [ 0.133684650000000, -0.584220530000000, -2.322315120000000 ]- # 13 (O) - [ -1.418431280000000, 0.288355970000000, 0.232410440000000 ] - [ 0.298802010000000, -1.766786460000001, 0.400046630000000 ] - [ 0.133684650000000, 0.584220530000000, -2.322315120000000 ]- # 14 (O) - [ -1.418431280000000, 0.288355970000000, -0.232410440000000 ] - [ 0.298802010000000, -1.766786460000001, -0.400046630000000 ] - [ -0.133684650000000, -0.584220530000000, -2.322315120000000 ]- # 15 (O) - [ -1.418431280000000, -0.288355970000000, -0.232410440000000 ] - [ -0.298802010000000, -1.766786460000001, 0.400046630000000 ] - [ -0.133684650000000, 0.584220530000000, -2.322315120000000 ]- # 16 (O) - [ -1.418431280000000, -0.288355970000000, 0.232410440000000 ] - [ -0.298802010000000, -1.766786460000001, -0.400046630000000 ] - [ 0.133684650000000, -0.584220530000000, -2.322315120000000 ]- # 17 (Ca) - [ 2.665497440000000, 0.000000000000000, 0.317700770000000 ] - [ 0.000000000000000, 2.759145090000000, 0.000000000000000 ] - [ 0.202642250000000, 0.000000000000000, 2.368677680000000 ]- # 18 (Ca) - [ 2.665497440000000, 0.000000000000000, -0.317700770000000 ] - [ 0.000000000000000, 2.759145090000000, 0.000000000000000 ] - [ -0.202642250000000, 0.000000000000000, 2.368677680000000 ]- # 19 (Ca) - [ 2.665497440000000, 0.000000000000000, 0.317700770000000 ] - [ 0.000000000000000, 2.759145090000000, 0.000000000000000 ] - [ 0.202642250000000, 0.000000000000000, 2.368677680000000 ]- # 20 (Ca) - [ 2.665497440000000, 0.000000000000000, -0.317700770000000 ] - [ 0.000000000000000, 2.759145090000000, 0.000000000000000 ] - 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