# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b388c211-73c1-4d4a-bf28-8daa4807e6e5/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 Rb2Si3SnO9 / P6_3/m (176) / materials id 17382](https://mdr.nims.go.jp/datasets/947a71eb-ae9c-4dbc-a5b5-37254dd25b7e) ## 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: - [ 7.017272120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.508636070000000, 6.077135910000000, 0.000000000000000 ] # b - 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symbol: Sn # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.822598690000000, -0.291338270000000, -0.657097930000000 ] - [ -0.259858400000000, -1.402111020000000, -0.368716520000000 ] - [ -0.474846490000000, -0.352430750000000, -2.146791560000000 ]- # 2 (O) - [ -1.745908096836939, 0.304135733442471, -0.647866836590713 ] - [ 0.335615605887451, -1.478801613163061, 0.384705240676399 ] - [ -0.542637228813398, 0.235013747983015, -2.146791560000000 ]- # 3 (O) - [ -1.268557778085360, -0.060017270915581, -0.009231093409287 ] - [ -0.028537398240474, -1.956151931914640, -0.753421760676399 ] - [ 0.067790738813398, -0.587444497983015, -2.146791560000000 ]- # 4 (O) - [ -1.268557778085360, -0.060017270915581, 0.009231093409287 ] - [ -0.028537398240474, -1.956151931914640, 0.753421760676399 ] - [ -0.067790738813398, 0.587444497983015, -2.146791560000000 ]- # 5 (O) - [ -1.745908096836939, 0.304135733442471, 0.647866836590713 ] - [ 0.335615605887451, -1.478801613163061, -0.384705240676399 ] - [ 0.542637228813398, -0.235013747983015, -2.146791560000000 ]- # 6 (O) - [ -1.822598690000000, -0.291338270000000, 0.657097930000000 ] - [ -0.259858400000000, -1.402111020000000, 0.368716520000000 ] - [ 0.474846490000000, 0.352430750000000, -2.146791560000000 ]- # 7 (O) - [ -1.822598690000000, -0.291338270000000, -0.657097930000000 ] - [ -0.259858400000000, -1.402111020000000, -0.368716520000000 ] - [ -0.474846490000000, -0.352430750000000, -2.146791560000000 ]- # 8 (O) - [ -1.745908096836939, 0.304135733442471, -0.647866836590713 ] - [ 0.335615605887451, -1.478801613163061, 0.384705240676399 ] - [ -0.542637228813398, 0.235013747983015, -2.146791560000000 ]- # 9 (O) - [ -1.268557778085360, -0.060017270915581, -0.009231093409287 ] - [ -0.028537398240474, -1.956151931914640, -0.753421760676399 ] - [ 0.067790738813398, -0.587444497983015, -2.146791560000000 ]- # 10 (O) - [ -1.268557778085360, -0.060017270915581, 0.009231093409287 ] - [ -0.028537398240474, -1.956151931914640, 0.753421760676399 ] - [ -0.067790738813398, 0.587444497983015, -2.146791560000000 ]- # 11 (O) - [ -1.745908096836939, 0.304135733442471, 0.647866836590713 ] - [ 0.335615605887451, -1.478801613163061, -0.384705240676399 ] - [ 0.542637228813398, -0.235013747983015, -2.146791560000000 ]- # 12 (O) - [ -1.822598690000000, -0.291338270000000, 0.657097930000000 ] - [ -0.259858400000000, -1.402111020000000, 0.368716520000000 ] - [ 0.474846490000000, 0.352430750000000, -2.146791560000000 ]- # 13 (O) - [ -1.485727340000000, -0.531098840000000, 0.000000000000000 ] - [ -0.388008400000000, -2.729414830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165093940000000 ]- # 14 (O) - [ -2.816478066758579, -0.380300888142779, 0.000000000000000 ] - [ -0.237210451967060, -1.398664103241421, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165093940000000 ]- # 15 (O) - [ -2.020507847888235, 0.696764069069510, 0.000000000000000 ] - [ 0.839854511830637, -2.194634322111765, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165093940000000 ]- # 16 (O) - [ -2.020507847888235, 0.696764069069510, 0.000000000000000 ] - [ 0.839854511830637, -2.194634322111765, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165093940000000 ]- # 17 (O) - [ -2.816478066758579, -0.380300888142779, 0.000000000000000 ] - [ -0.237210451967060, -1.398664103241421, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165093940000000 ]- # 18 (O) - [ -1.485727340000000, -0.531098840000000, 0.000000000000000 ] - [ -0.388008400000000, -2.729414830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165093940000000 ]- # 19 (Si) - [ 3.177178480000000, 0.638063020000000, 0.000000000000000 ] - [ 0.246231530000000, 3.058846470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.183562640000000 ]- # 20 (Si) - [ 3.471340244692858, -0.076397155859355, 0.000000000000000 ] - [ -0.468228647521969, 2.764684705307141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.183562640000000 ]- # 21 (Si) - [ 2.705518699339996, 0.026081372511401, 0.000000000000000 ] - [ -0.365750121294215, 3.530506250660003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.183562640000000 ]- # 22 (Si) - [ 2.705518699339996, 0.026081372511401, 0.000000000000000 ] - [ -0.365750121294215, 3.530506250660003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.183562640000000 ]- # 23 (Si) - [ 3.471340244692858, -0.076397155859355, 0.000000000000000 ] - [ -0.468228647521969, 2.764684705307141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.183562640000000 ]- # 24 (Si) - [ 3.177178480000000, 0.638063020000000, 0.000000000000000 ] - [ 0.246231530000000, 3.058846470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.183562640000000 ]- # 25 (Rb) - [ 1.349860920000000, 0.005652600000000, 0.000000000000000 ] - [ -0.005652600000000, 1.349860920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.135393670000000 ]- # 26 (Rb) - [ 1.349860919995060, 0.005652599976335, 0.000000000000000 ] - [ -0.005652600023665, 1.349860920004940, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.135393670000000 ]- # 27 (Rb) - [ 1.349860919995060, 0.005652599976335, 0.000000000000000 ] - [ -0.005652600023665, 1.349860920004940, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.135393670000000 ]- # 28 (Rb) - [ 1.349860920000000, 0.005652600000000, 0.000000000000000 ] - [ -0.005652600000000, 1.349860920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.135393670000000 ]- # 29 (Sn) - 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