# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34a83e54-246b-47e9-9504-6f45c33ac98a/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 ScGaO3 / P6_3cm (185) / materials id 769079](https://mdr.nims.go.jp/datasets/cc17864b-8134-4ebe-a8ed-970755365843) ## 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_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.724050510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.862025260000000, 4.957173160000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.000000000000000, 0.152285905000000, 0.329098630000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.152285905000000, 0.329098630000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.652285905000000, 0.329098630000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.652285905000000, 0.329098630000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Sc) - [ 4.070894400000000, -0.117857650000000, 0.000000000000000 ] - [ 0.117857660000000, 4.070894400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.131037610000000 ]- # 2 (Sc) - [ 3.984542900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.984542900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.206379150000000 ]- # 3 (Sc) - [ 3.984542900000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.984542900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.206379150000000 ]- # 4 (Sc) - [ 4.070894404390002, 0.117857657603706, 0.000000000000000 ] - [ -0.117857652396293, 4.070894395609998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.131037610000000 ]- # 5 (Sc) - [ 4.070894404627754, -0.117857657603706, 0.000000000000000 ] - [ 0.117857652396294, 4.070894395372246, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.131037610000000 ]- # 6 (Sc) - [ 4.070894395491123, 0.117857657809605, 0.000000000000000 ] - [ -0.117857652190394, 4.070894404508878, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.131037610000000 ]- # 7 (Ga) - [ 2.814805170000000, 0.000000000000000, -0.168467810000000 ] - [ 0.000000000000000, 2.823079560000000, 0.000000000000000 ] - [ -0.078871930000000, 0.000000000000000, 3.635368280000000 ]- # 8 (Ga) - [ 2.814805170000000, 0.000000000000000, 0.168467810000000 ] - [ 0.000000000000000, 2.823079560000000, -0.000000000000000 ] - [ 0.078871930000000, 0.000000000000000, 3.635368280000000 ]- # 9 (Ga) - [ 2.821010962500000, -0.003582915980858, 0.084233905147158 ] - [ -0.003582915959962, 2.816873767500000, 0.145897403009382 ] - [ 0.039435964931105, 0.068305095105354, 3.635368280000000 ]- # 10 (Ga) - [ 2.821010962500000, -0.003582915980858, -0.084233905147158 ] - [ -0.003582915959962, 2.816873767500000, -0.145897403009382 ] - [ -0.039435964931105, -0.068305095105354, 3.635368280000000 ]- # 11 (Ga) - [ 2.821010962500000, 0.003582915968339, -0.084233904852842 ] - [ 0.003582915972481, 2.816873767500000, 0.145897403009382 ] - [ -0.039435965068895, 0.068305095105354, 3.635368280000000 ]- # 12 (Ga) - [ 2.821010962500000, 0.003582915968339, 0.084233904852842 ] - [ 0.003582915972481, 2.816873767500000, -0.145897403009382 ] - [ 0.039435965068895, -0.068305095105354, 3.635368280000000 ]- # 13 (O) - [ -2.395599960000000, 0.000000000000000, -0.215618520000000 ] - [ -0.000000000000000, -2.403739920000000, 0.000000000000000 ] - [ -0.134929160000000, 0.000000000000000, -2.300302410000000 ]- # 14 (O) - [ -2.256416860000000, 0.000000000000000, -0.197666850000000 ] - [ -0.000000000000000, -2.309522190000000, 0.000000000000000 ] - [ -0.106096940000000, 0.000000000000000, -2.437021780000000 ]- # 15 (O) - [ -2.256416860000000, 0.000000000000000, 0.197666850000000 ] - [ -0.000000000000000, -2.309522190000000, -0.000000000000000 ] - [ 0.106096940000000, 0.000000000000000, -2.437021780000000 ]- # 16 (O) - [ -2.395599960000000, 0.000000000000000, 0.215618520000000 ] - [ -0.000000000000000, -2.403739920000000, -0.000000000000000 ] - [ 0.134929160000000, 0.000000000000000, -2.300302410000000 ]- # 17 (O) - [ -2.184228840000000, 0.009511450000000, 0.000000000000000 ] - [ -0.009511450000000, -2.184228840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.028694670000000 ]- # 18 (O) - [ -2.166782730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.166782730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.105197300000000 ]- # 19 (O) - [ -2.166782730000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.166782730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.105197300000000 ]- # 20 (O) - [ -2.184228840004832, -0.009511450008369, 0.000000000000000 ] - [ 0.009511449991631, -2.184228839995168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.028694670000000 ]- # 21 (O) - [ -2.401704930000000, 0.003524706083173, 0.107809260188344 ] - [ 0.003524706062616, -2.397634950000000, 0.186731115628122 ] - [ 0.067464579882138, 0.116852080407890, -2.300302410000000 ]- # 22 (O) - [ -2.296245857500000, 0.022995282495232, 0.098833425172663 ] - [ 0.022995282361124, -2.269693192500000, 0.171184513385941 ] - [ 0.053048469907324, 0.091882645411200, -2.437021780000000 ]- # 23 (O) - [ -2.401704930000000, -0.003524706070857, -0.107809259811656 ] - [ -0.003524706074932, -2.397634950000000, 0.186731115628122 ] - [ -0.067464580117862, 0.116852080407890, -2.300302410000000 ]- # 24 (O) - [ -2.296245857500000, 0.022995282495232, -0.098833425172663 ] - [ 0.022995282361124, -2.269693192500000, -0.171184513385941 ] - [ -0.053048469907324, -0.091882645411200, -2.437021780000000 ]- # 25 (O) - [ -2.401704930000000, 0.003524706083173, -0.107809260188344 ] - [ 0.003524706062616, -2.397634950000000, -0.186731115628122 ] - [ -0.067464579882138, -0.116852080407890, -2.300302410000000 ]- # 26 (O) - [ -2.296245857500000, -0.022995282414886, -0.098833424827337 ] - [ -0.022995282441471, -2.269693192500000, 0.171184513385941 ] - [ -0.053048470092676, 0.091882645411200, -2.437021780000000 ]- # 27 (O) - [ -2.184228840024019, 0.009511450008369, 0.000000000000000 ] - [ -0.009511449991631, -2.184228839975981, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.028694670000000 ]- # 28 (O) - [ -2.184228839985574, -0.009511450024986, 0.000000000000000 ] - [ 0.009511449975014, -2.184228840014426, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.028694670000000 ]- # 29 (O) - 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