# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52a151ae-b37a-4bc2-aae9-03d7fb2c8d55/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 K2Ti(SiO3)3 / P6_3/m (176) / materials id 6810](https://mdr.nims.go.jp/datasets/dd316990-a8df-4524-b7ba-e2d8c00187bd) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.792846160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.396423080000000, 5.882777340000000, 0.000000000000000 ] # b - 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symbol: Ti # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 117 - symbol: Ti # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 117 - symbol: Ti # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 117 - symbol: Ti # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.265730480000000, 0.334574230000000, -0.176041400000000 ] - [ 0.344964280000000, -2.422551650000000, 1.100405970000000 ] - [ -0.267136900000000, 1.284461640000000, -2.696806840000000 ]- # 2 (O) - [ -2.427595163756014, 0.325838607923771, -1.041000224729398 ] - [ 0.336228657928049, -1.260686966243986, 0.397746660519552 ] - [ -1.245944860154252, 0.410883478255130, -2.696806840000000 ]- # 3 (O) - [ -1.839097551243986, -0.675997913177170, 0.864958824729398 ] - [ -0.665607862682283, -1.849184578756014, 0.702659309480448 ] - [ 0.978807960154252, 0.873578161744870, -2.696806840000000 ]- # 4 (O) - [ -1.839097551243986, -0.675997913177170, -0.864958824729398 ] - [ -0.665607862682283, -1.849184578756014, -0.702659309480448 ] - [ -0.978807960154252, -0.873578161744870, -2.696806840000000 ]- # 5 (O) - [ -2.427595163756014, 0.325838607923771, 1.041000224729398 ] - [ 0.336228657928049, -1.260686966243986, -0.397746660519552 ] - [ 1.245944860154252, -0.410883478255130, -2.696806840000000 ]- # 6 (O) - [ -1.265730480000000, 0.334574230000000, 0.176041400000000 ] - [ 0.344964280000000, -2.422551650000000, -1.100405970000000 ] - [ 0.267136900000000, -1.284461640000000, -2.696806840000000 ]- # 7 (O) - [ -1.265730480000000, 0.334574230000000, -0.176041400000000 ] - [ 0.344964280000000, -2.422551650000000, 1.100405970000000 ] - [ -0.267136900000000, 1.284461640000000, -2.696806840000000 ]- # 8 (O) - [ -2.427595163756014, 0.325838607923771, -1.041000224729398 ] - [ 0.336228657928049, -1.260686966243986, 0.397746660519552 ] - [ -1.245944860154252, 0.410883478255130, -2.696806840000000 ]- # 9 (O) - [ -1.839097551243986, -0.675997913177170, 0.864958824729398 ] - [ -0.665607862682283, -1.849184578756014, 0.702659309480448 ] - [ 0.978807960154252, 0.873578161744870, -2.696806840000000 ]- # 10 (O) - [ -1.839097551243986, -0.675997913177170, -0.864958824729398 ] - [ -0.665607862682283, -1.849184578756014, -0.702659309480448 ] - [ -0.978807960154252, -0.873578161744870, -2.696806840000000 ]- # 11 (O) - [ -2.427595163756014, 0.325838607923771, 1.041000224729398 ] - [ 0.336228657928049, -1.260686966243986, -0.397746660519552 ] - [ 1.245944860154252, -0.410883478255130, -2.696806840000000 ]- # 12 (O) - [ -1.265730480000000, 0.334574230000000, 0.176041400000000 ] - [ 0.344964280000000, -2.422551650000000, -1.100405970000000 ] - [ 0.267136900000000, -1.284461640000000, -2.696806840000000 ]- # 13 (O) - [ -2.038031640000000, -0.746948340000000, 0.000000000000000 ] - [ -1.080765300000000, -2.446878290000000, 0.000000000000000 ] - 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[ 2.734069100000000, -0.260644460000000, 0.000000000000000 ] - [ 0.455255040000000, 4.107218380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860768350000000 ]- # 20 (Si) - [ 3.679662206861484, -1.001193475146951, 0.000000000000000 ] - [ -0.285293974784297, 3.161625273138516, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860768350000000 ]- # 21 (Si) - [ 3.848199913138516, 0.187988684812537, 0.000000000000000 ] - [ 0.903888184592837, 2.993087566861484, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860768350000000 ]- # 22 (Si) - [ 3.848199913138516, 0.187988684812537, 0.000000000000000 ] - [ 0.903888184592837, 2.993087566861484, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860768350000000 ]- # 23 (Si) - [ 3.679662206861484, -1.001193475146951, 0.000000000000000 ] - [ -0.285293974784297, 3.161625273138516, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860768350000000 ]- # 24 (Si) - [ 2.734069100000000, -0.260644460000000, 0.000000000000000 ] - [ 0.455255040000000, 4.107218380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860768350000000 ]- # 25 (K) - [ 1.350026840000000, 0.015792030000000, 0.000000000000000 ] - [ -0.015792030000000, 1.350026840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081004940000000 ]- # 26 (K) - [ 1.350026839996651, 0.015792030005800, 0.000000000000000 ] - [ -0.015792029994200, 1.350026840003349, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081004940000000 ]- # 27 (K) - [ 1.350026839996651, 0.015792030005800, 0.000000000000000 ] - [ -0.015792029994200, 1.350026840003349, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081004940000000 ]- # 28 (K) - [ 1.350026840000000, 0.015792030000000, 0.000000000000000 ] - [ -0.015792030000000, 1.350026840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081004940000000 ]- # 29 (Ti) - [ 4.830226350000000, 0.572709900000000, 0.000000000000000 ] - [ -0.572709900000000, 4.830226350000000, 0.000000000000000 ] - 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