# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/587a97ef-bda1-4ab2-b428-64cd71898820/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 K3NdSi7O17 / P-3 (147) / materials id 559608](https://mdr.nims.go.jp/datasets/5daa15ee-02d7-45f6-9f71-4cc8cf8dd2a3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 16.202386460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.101193220000001, 14.031678270000000, 0.000000000000000 ] # b - 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symbol: K # 3 coordinates: [ 0.003315280000000, 0.760684920000000, 0.879467140000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.461781680000000, 0.366051610000000, 0.533431120000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.757369630000000, 0.996684720000000, 0.879467140000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.242630370000000, 0.003315280000000, 0.120532860000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.760684920000000, 0.757369630000000, 0.120532860000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.538218320000000, 0.633948390000000, 0.466568880000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.904269920000000, 0.538218320000000, 0.533431120000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.366051610000000, 0.904269920000000, 0.466568880000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.633948390000000, 0.095730080000000, 0.533431120000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.239315080000000, 0.242630370000000, 0.879467140000000 ] mass: 39.098300 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.093178890000000, 0.712567560000000, 0.301009720000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.791223320000000, 0.539666950000000, 0.979316590000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.539666950000000, 0.748443650000000, 0.020683410000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.287432440000000, 0.380611340000000, 0.301009720000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.380611340000000, 0.093178890000000, 0.698990280000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.251556350000000, 0.791223320000000, 0.020683410000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.474079070000000, 0.167146570000000, 0.325297330000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.525920930000000, 0.832853430000000, 0.674702670000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.843507680000000, 0.836298650000000, 0.622265410000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.460333050000000, 0.251556350000000, 0.979316590000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.132944480000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.167146570000000, 0.693067500000000, 0.674702670000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.619388660000000, 0.906821110000000, 0.301009720000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421763560000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.163701350000000, 0.007209020000000, 0.622265410000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.007209020000000, 0.843507680000000, 0.377734590000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.306932500000000, 0.474079070000000, 0.674702670000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.836298650000000, 0.992790980000000, 0.377734590000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.748443650000000, 0.208776680000000, 0.979316590000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.578236440000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.693067500000000, 0.525920930000000, 0.325297330000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.832853430000000, 0.306932500000000, 0.325297330000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.208776680000000, 0.460333050000000, 0.020683410000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.712567560000000, 0.619388660000000, 0.698990280000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.867055520000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.906821110000000, 0.287432440000000, 0.698990280000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.992790980000000, 0.156492320000000, 0.622265410000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.156492320000000, 0.163701350000000, 0.377734590000000 ] mass: 28.085500 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.773024540000000, 0.364457070000000, 0.350102450000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.844744500000000, 0.218456830000000, 0.875131320000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.408567470000000, 0.773024540000000, 0.649897550000000 ] mass: 15.999400 reduced_to: 47 - 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