# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2e6afaf-1edc-4ccc-89ec-3a299e3067d5/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 KMg(PO3)3 / P-6c2 (188) / materials id 14058](https://mdr.nims.go.jp/datasets/de7cb23c-4f11-434f-90ab-9b6797e4bfe5) ## 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: "P-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.645479860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.322739940000000, 5.755154380000000, 0.000000000000000 ] # b - 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symbol: K # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.069562760000000, 0.069456380000000, 0.161081030000000 ] - [ 0.045504690000000, -1.543482980000000, -0.573800080000000 ] - [ 0.105037560000000, -0.401193310000000, -1.718393260000000 ]- # 2 (O) - [ -1.069562759758629, -0.069456380000000, 0.161081030000000 ] - [ -0.045504688353058, -1.543482980241371, 0.573800080559780 ] - [ 0.105037558605795, 0.401193310000000, -1.718393260000000 ]- # 3 (O) - [ -1.474782528562708, 0.188449053187143, -0.577465961293830 ] - [ 0.164497361741641, -1.138263211437292, 0.147399775110660 ] - [ -0.399962378075844, 0.109631460277917, -1.718393260000000 ]- # 4 (O) - [ -1.375223321499718, -0.221977896973336, 0.416384931293830 ] - [ -0.245929587944184, -1.237822418500282, 0.426400304889340 ] - [ 0.294924818075844, 0.291561849722083, -1.718393260000000 ]- # 5 (O) - [ -1.474782528562708, 0.188449053187143, 0.577465961293830 ] - [ 0.164497361741641, -1.138263211437292, -0.147399775110660 ] - [ 0.399962378075844, -0.109631460277917, -1.718393260000000 ]- # 6 (O) - [ -1.375223321499718, -0.221977896973336, -0.416384931293830 ] - [ -0.245929587944184, -1.237822418500282, -0.426400304889340 ] - [ -0.294924818075844, -0.291561849722083, -1.718393260000000 ]- # 7 (O) - [ -1.069562760000000, 0.069456380000000, -0.161081030000000 ] - [ 0.045504690000000, -1.543482980000000, 0.573800080000000 ] - [ -0.105037560000000, 0.401193310000000, -1.718393260000000 ]- # 8 (O) - [ -1.474782527907820, -0.188449053187143, 0.577465961293830 ] - [ -0.164497362911094, -1.138263212092180, 0.147399777117438 ] - [ 0.399962377694858, 0.109631460277917, -1.718393260000000 ]- # 9 (O) - [ -1.375223322271124, 0.221977896973336, -0.416384931293830 ] - [ 0.245929587466696, -1.237822417728876, 0.426400303442342 ] - [ -0.294924819089063, 0.291561849722083, -1.718393260000000 ]- # 10 (O) - [ -1.375223322271124, 0.221977896973336, 0.416384931293830 ] - [ 0.245929587466696, -1.237822417728876, -0.426400303442342 ] - [ 0.294924819089063, -0.291561849722083, -1.718393260000000 ]- # 11 (O) - [ -1.156891930000000, 0.438108420000000, 0.000000000000000 ] - [ 0.416638730000000, -3.011609520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.738211200000000 ]- # 12 (O) - [ -2.177813749673262, -1.006068215859010, 0.000000000000000 ] - [ -1.027537908954100, -1.990687700326738, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.738211200000000 ]- # 13 (O) - [ -2.918046495382695, 0.600164335497140, 0.000000000000000 ] - [ 0.578694639326066, -1.250454954617304, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.738211200000000 ]- # 14 (O) - [ -1.156891928477509, -0.438108420000000, 0.000000000000000 ] - [ -0.416638723554586, -3.011609521522491, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.738211200000000 ]- # 15 (O) - [ -2.918046493297037, -0.600164335497140, 0.000000000000000 ] - 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[ -0.000000000000000, 2.201245590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.665060240000000 ]- # 21 (P) - [ 3.083724590000000, -0.173961900000000, 0.000000000000000 ] - [ -0.232987010000000, 3.985162350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.899265200000000 ]- # 22 (P) - [ 3.583588864680459, -0.521583781748279, 0.000000000000000 ] - [ -0.462558672925745, 3.485298075319541, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.899265200000000 ]- # 23 (P) - [ 3.936016956077924, 0.259084218988184, 0.000000000000000 ] - [ 0.318109328790710, 3.132869983922076, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.899265200000000 ]- # 24 (P) - [ 3.083724589395457, 0.173961900000000, 0.000000000000000 ] - [ 0.232987006867372, 3.985162350604543, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.899265200000000 ]- # 25 (P) - [ 3.936016956978279, -0.259084218988184, 0.000000000000000 ] - [ -0.318109325999657, 3.132869983021720, 0.000000000000000 ] - 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