# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e7396b0-abca-4756-976a-c34a12e63f1c/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 InTeO3F / P2_1/c (14) / materials id 510727](https://mdr.nims.go.jp/datasets/60da1ca2-a665-4630-af9c-a731768b4b33) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.220066780000000, 0.000000000000000, 0.045934300000000 ] # a - [ 0.000000000000000, 5.403040760000000, 0.000000000000000 ] # b - 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symbol: In # 3 coordinates: [ 0.860722430000000, 0.114414575000000, 0.836057205000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.860722430000000, 0.614414575000000, 0.836057205000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.139277570000000, 0.364414575000000, 0.413942795000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.139277570000000, 0.864414575000000, 0.413942795000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 7 coordinates: [ 0.139277570000000, 0.364414575000000, 0.913942795000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.139277570000000, 0.864414575000000, 0.913942795000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 9 coordinates: [ 0.139277570000000, 0.385585425000000, 0.163942795000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.139277570000000, 0.885585425000000, 0.163942795000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.139277570000000, 0.385585425000000, 0.663942795000000 ] mass: 114.818000 reduced_to: 9 - 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symbol: Te # 21 coordinates: [ 0.295671320000000, 0.103939970000000, 0.324511190000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.295671320000000, 0.603939970000000, 0.324511190000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.295671320000000, 0.103939970000000, 0.824511190000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.295671320000000, 0.603939970000000, 0.824511190000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.295671320000000, 0.146060030000000, 0.074511190000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.295671320000000, 0.646060030000000, 0.074511190000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.295671320000000, 0.146060030000000, 0.574511190000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.295671320000000, 0.646060030000000, 0.574511190000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.704328680000000, 0.396060030000000, 0.175488810000000 ] mass: 127.600000 reduced_to: 29 - 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symbol: O # 75 coordinates: [ 0.161364420000000, 0.289133000000000, 0.538077320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.161364420000000, 0.789133000000000, 0.538077320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.838635580000000, 0.039133000000000, 0.211922680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.838635580000000, 0.539133000000000, 0.211922680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.838635580000000, 0.039133000000000, 0.711922680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.838635580000000, 0.539133000000000, 0.711922680000000 ] mass: 15.999400 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.620781650000000, 0.022102275000000, 0.351073515000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.620781650000000, 0.522102275000000, 0.351073515000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.620781650000000, 0.022102275000000, 0.851073515000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.620781650000000, 0.522102275000000, 0.851073515000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.379218350000000, 0.272102275000000, 0.398926485000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.379218350000000, 0.772102275000000, 0.398926485000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.379218350000000, 0.272102275000000, 0.898926485000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.379218350000000, 0.772102275000000, 0.898926485000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.379218350000000, 0.477897725000000, 0.148926485000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.379218350000000, 0.977897725000000, 0.148926485000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.379218350000000, 0.477897725000000, 0.648926485000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.379218350000000, 0.977897725000000, 0.648926485000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.620781650000000, 0.227897725000000, 0.101073515000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.620781650000000, 0.727897725000000, 0.101073515000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.620781650000000, 0.227897725000000, 0.601073515000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.620781650000000, 0.727897725000000, 0.601073515000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (In) - [ 2.811858030000000, 0.226253370000000, -0.074722010000000 ] - [ -0.076003610000000, 3.839497520000000, 0.351634100000000 ] - [ -0.071271360000000, 0.337263860000000, 3.223370110000000 ]- # 2 (In) - [ 2.811858030000000, -0.226253370000000, -0.074722010000000 ] - [ 0.076003610000000, 3.839497520000000, -0.351634100000000 ] - [ -0.071271360000000, -0.337263860000000, 3.223370110000000 ]- # 3 (In) - [ 2.811858030000000, 0.226253370000000, -0.074722010000000 ] - [ -0.076003610000000, 3.839497520000000, 0.351634100000000 ] - [ -0.071271360000000, 0.337263860000000, 3.223370110000000 ]- # 4 (In) - [ 2.811858030000000, -0.226253370000000, -0.074722010000000 ] - [ 0.076003610000000, 3.839497520000000, -0.351634100000000 ] - [ -0.071271360000000, -0.337263860000000, 3.223370110000000 ]- # 5 (Te) - [ 3.335337000000000, -0.226139960000000, 0.433676950000000 ] - [ -0.218081040000000, 4.370223480000000, 0.138127660000000 ] - [ 0.251820980000000, 0.264882640000000, 5.101760520000000 ]- # 6 (Te) - [ 3.335337000000000, 0.226139960000000, 0.433676950000000 ] - [ 0.218081040000000, 4.370223480000000, -0.138127660000000 ] - [ 0.251820980000000, -0.264882640000000, 5.101760520000000 ]- # 7 (Te) - [ 3.335337000000000, -0.226139960000000, 0.433676950000000 ] - [ -0.218081040000000, 4.370223480000000, 0.138127660000000 ] - [ 0.251820980000000, 0.264882640000000, 5.101760520000000 ]- # 8 (Te) - [ 3.335337000000000, 0.226139960000000, 0.433676950000000 ] - [ 0.218081040000000, 4.370223480000000, -0.138127660000000 ] - [ 0.251820980000000, -0.264882640000000, 5.101760520000000 ]- # 9 (O) - [ -2.223153990000000, -0.158808900000000, 0.112654000000000 ] - [ -0.634760090000000, -2.103673790000000, 0.423128780000000 ] - [ 0.014794540000000, 0.309327200000000, -1.382880830000000 ]- # 10 (O) - [ -2.223153990000000, 0.158808900000000, 0.112654000000000 ] - [ 0.634760090000000, -2.103673790000000, -0.423128780000000 ] - [ 0.014794540000000, -0.309327200000000, -1.382880830000000 ]- # 11 (O) - [ -2.223153990000000, -0.158808900000000, 0.112654000000000 ] - [ -0.634760090000000, -2.103673790000000, 0.423128780000000 ] - [ 0.014794540000000, 0.309327200000000, -1.382880830000000 ]- # 12 (O) - [ -2.223153990000000, 0.158808900000000, 0.112654000000000 ] - [ 0.634760090000000, -2.103673790000000, -0.423128780000000 ] - [ 0.014794540000000, -0.309327200000000, -1.382880830000000 ]- # 13 (O) - [ -0.977204920000000, 0.176027900000000, -0.147813610000000 ] - [ 0.452415350000000, -1.888871920000000, -0.128947200000000 ] - [ 0.370744590000000, -0.066725920000000, -3.523668240000000 ]- # 14 (O) - 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