# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf692dc2-3f74-4c81-b661-d234e3d70030/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 K6Ti2O7 / Pc (7) / materials id 560228](https://mdr.nims.go.jp/datasets/af54ad21-48de-4af4-a4fe-9ba0a3a99cb7) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.585281480000000, 0.000000000000000, 0.001618000000000 ] # a - [ 0.000000000000000, 9.289851280000001, 0.000000000000000 ] # b - 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symbol: O # 108 coordinates: [ 0.826758260000000, 0.712490085000000, 0.775374700000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.226097850000000, 0.173549425000000, 0.946886610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.726097850000000, 0.173549425000000, 0.946886610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.226097850000000, 0.673549425000000, 0.946886610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.726097850000000, 0.673549425000000, 0.946886610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.464193310000000, 0.076404305000000, 0.335367790000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.964193310000000, 0.076404305000000, 0.335367790000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.464193310000000, 0.576404305000000, 0.335367790000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.964193310000000, 0.576404305000000, 0.335367790000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.096384150000000, 0.474423215000000, 0.569400250000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.596384150000000, 0.474423215000000, 0.569400250000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.096384150000000, 0.974423215000000, 0.569400250000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.596384150000000, 0.974423215000000, 0.569400250000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (K) - [ 1.289267510000000, 0.124400970000000, -0.039953230000000 ] - [ 0.124987000000000, 1.068678070000000, 0.104708020000000 ] - [ 0.055023840000000, 0.093725930000000, 1.114874680000000 ]- # 2 (K) - [ 1.289267510000000, -0.124400970000000, -0.039953230000000 ] - [ -0.124987000000000, 1.068678070000000, -0.104708020000000 ] - [ 0.055023840000000, -0.093725930000000, 1.114874680000000 ]- # 3 (K) - [ 1.060733840000000, 0.056980610000000, 0.021570930000000 ] - [ 0.060074100000000, 1.338161390000000, -0.039911930000000 ] - [ 0.027682630000000, 0.042188660000000, 1.194552750000000 ]- # 4 (K) - [ 1.289221080000000, -0.124533750000000, -0.039746090000000 ] - [ -0.124925730000000, 1.068470340000000, -0.104780410000000 ] - [ 0.055108200000000, -0.093689510000000, 1.115091980000000 ]- # 5 (K) - [ 1.289221080000000, 0.124533750000000, -0.039746090000000 ] - [ 0.124925730000000, 1.068470340000000, 0.104780410000000 ] - [ 0.055108200000000, 0.093689510000000, 1.115091980000000 ]- # 6 (K) - [ 1.230570410000000, -0.064403710000000, -0.042080070000000 ] - [ -0.133478870000000, 1.065300300000000, 0.152154030000000 ] - [ -0.106889420000000, 0.178148540000000, 1.145426630000000 ]- # 7 (K) - [ 1.230570410000000, 0.064403710000000, -0.042080070000000 ] - [ 0.133478870000000, 1.065300300000000, -0.152154030000000 ] - [ -0.106889420000000, -0.178148540000000, 1.145426630000000 ]- # 8 (K) - [ 1.060733840000000, -0.056980610000000, 0.021570930000000 ] - [ -0.060074100000000, 1.338161390000000, 0.039911930000000 ] - [ 0.027682630000000, -0.042188660000000, 1.194552750000000 ]- # 9 (K) - [ 1.060795680000000, -0.056942400000000, 0.021599700000000 ] - [ -0.060268370000000, 1.338423490000000, 0.039803840000000 ] - [ 0.027844930000000, -0.042121250000000, 1.194396710000000 ]- # 10 (K) - [ 1.230474400000000, -0.064319200000000, -0.041835910000000 ] - [ -0.133478350000000, 1.065478320000000, 0.151879490000000 ] - [ -0.106739020000000, 0.178016910000000, 1.145274540000000 ]- # 11 (K) - [ 1.230474400000000, 0.064319200000000, -0.041835910000000 ] - [ 0.133478350000000, 1.065478320000000, -0.151879490000000 ] - [ -0.106739020000000, -0.178016910000000, 1.145274540000000 ]- # 12 (K) - [ 1.060795680000000, 0.056942400000000, 0.021599700000000 ] - [ 0.060268370000000, 1.338423490000000, -0.039803840000000 ] - [ 0.027844930000000, 0.042121250000000, 1.194396710000000 ]- # 13 (Ti) - [ 2.889672810000000, -0.029522970000000, 0.067590680000000 ] - [ -0.064692230000000, 2.786051970000000, -0.124286170000000 ] - [ 0.048631710000000, -0.130606430000000, 3.032022540000000 ]- # 14 (Ti) - [ 2.889361330000000, 0.029478500000000, 0.067336010000000 ] - [ 0.065181940000000, 2.786116890000000, 0.125137820000000 ] - [ 0.048870380000000, 0.130014950000000, 3.032140500000000 ]- # 15 (Ti) - [ 2.889672810000000, 0.029522970000000, 0.067590680000000 ] - [ 0.064692230000000, 2.786051970000000, 0.124286170000000 ] - [ 0.048631710000000, 0.130606430000000, 3.032022540000000 ]- # 16 (Ti) - [ 2.889361330000000, -0.029478500000000, 0.067336010000000 ] - [ -0.065181940000000, 2.786116890000000, -0.125137820000000 ] - [ 0.048870380000000, -0.130014950000000, 3.032140500000000 ]- # 17 (O) - [ -2.999627220000000, -0.314108680000000, 0.067391340000000 ] - [ -0.321893530000000, -1.254427050000000, -0.091604210000000 ] - [ -0.012128110000000, -0.087787570000000, -1.204368830000000 ]- # 18 (O) - [ -1.684377590000000, -0.649143480000000, -0.329230410000000 ] - [ -0.696462380000000, -2.320327270000000, -0.488344530000000 ] - [ -0.281232700000000, -0.370929390000000, -1.361896520000000 ]- # 19 (O) - [ -1.313748110000000, 0.106552260000000, 0.525315270000000 ] - [ 0.133347060000000, -1.368788610000000, -0.346354560000000 ] - [ 0.568739330000000, -0.404930490000000, -2.739839380000000 ]- # 20 (O) - [ -2.999627220000000, 0.314108680000000, 0.067391340000000 ] - [ 0.321893530000000, -1.254427050000000, 0.091604210000000 ] - [ -0.012128110000000, 0.087787570000000, -1.204368830000000 ]- # 21 (O) - [ -1.314047400000000, 0.106358300000000, 0.525719490000000 ] - [ 0.132927030000000, -1.367991660000000, -0.346001560000000 ] - [ 0.569057240000000, -0.403768790000000, -2.740056140000000 ]- # 22 (O) - [ -1.684377590000000, 0.649143480000000, -0.329230410000000 ] - [ 0.696462380000000, -2.320327270000000, 0.488344530000000 ] - [ -0.281232700000000, 0.370929390000000, -1.361896520000000 ]- # 23 (O) - [ -1.684572890000000, -0.649210490000000, -0.329982120000000 ] - [ -0.696510390000000, -2.319874190000000, -0.489517600000000 ] - [ -0.281683520000000, -0.371532240000000, -1.362569450000000 ]- # 24 (O) - [ -0.944333600000000, 0.486904730000000, -0.540964130000000 ] - [ 0.543218050000000, -2.630929850000000, 1.620280130000000 ] - [ -0.600453680000000, 1.584199040000000, -2.360496220000000 ]- # 25 (O) - [ -0.944333600000000, -0.486904730000000, -0.540964130000000 ] - [ -0.543218050000000, -2.630929850000000, -1.620280130000000 ] - [ -0.600453680000000, -1.584199040000000, -2.360496220000000 ]- # 26 (O) - [ -2.999390260000000, 0.313953150000000, 0.067268530000000 ] - [ 0.322381500000000, -1.254342110000000, 0.091925340000000 ] - [ -0.011831800000000, 0.087907010000000, -1.204553790000000 ]- # 27 (O) - [ -2.999390260000000, -0.313953150000000, 0.067268530000000 ] - [ -0.322381500000000, -1.254342110000000, -0.091925340000000 ] - [ -0.011831800000000, -0.087907010000000, -1.204553790000000 ]- # 28 (O) - [ -1.313748110000000, -0.106552260000000, 0.525315270000000 ] - [ -0.133347060000000, -1.368788610000000, 0.346354560000000 ] - [ 0.568739330000000, 0.404930490000000, -2.739839380000000 ]- # 29 (O) - [ -1.314047400000000, -0.106358300000000, 0.525719490000000 ] - 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