# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67c37160-5ab3-4fa8-9dd3-3b261323c9d0/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 NaTe3 / P-3c1 (165) / materials id 28478](https://mdr.nims.go.jp/datasets/9a50dcfb-52ad-4a82-b4db-ab709b60e28f) ## 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-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.885361250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.442680630000000, 7.694948560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.768257089999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124445380000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375554620000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875554620000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624445380000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958691430000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541308570000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041308570000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458691430000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208178320000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291821680000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791821680000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.708178320000000 ] mass: 22.989769 - symbol: Te # 13 coordinates: [ 0.803365610000000, 0.663691360000000, 0.207040280000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.336308640000000, 0.139674240000000, 0.207040280000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.860325760000000, 0.196634390000000, 0.207040280000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.139674240000000, 0.336308640000000, 0.292959720000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.196634390000000, 0.860325760000000, 0.292959720000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.663691360000000, 0.803365610000000, 0.292959720000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.196634390000000, 0.336308640000000, 0.792959720000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.663691360000000, 0.860325760000000, 0.792959720000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.139674240000000, 0.803365610000000, 0.792959720000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.860325760000000, 0.663691360000000, 0.707040280000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.803365610000000, 0.139674240000000, 0.707040280000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.336308640000000, 0.196634390000000, 0.707040280000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.669237520000000, 0.839191980000000, 0.540760810000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.160808020000000, 0.830045540000000, 0.540760810000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.169954460000000, 0.330762480000000, 0.540760810000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.830045540000000, 0.160808020000000, 0.959239190000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.330762480000000, 0.169954460000000, 0.959239190000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.839191980000000, 0.669237520000000, 0.959239190000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.330762480000000, 0.160808020000000, 0.459239190000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.839191980000000, 0.169954460000000, 0.459239190000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.830045540000000, 0.669237520000000, 0.459239190000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.169954460000000, 0.839191980000000, 0.040760810000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.669237520000000, 0.830045540000000, 0.040760810000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.160808020000000, 0.330762480000000, 0.040760810000000 ] mass: 127.600000 - symbol: Te # 37 coordinates: [ 0.005950790000000, 0.520093980000000, 0.622601620000000 ] mass: 127.600000 - symbol: Te # 38 coordinates: [ 0.479906020000000, 0.485856810000000, 0.622601620000000 ] mass: 127.600000 - symbol: Te # 39 coordinates: [ 0.514143190000000, 0.994049210000000, 0.622601620000000 ] mass: 127.600000 - 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[ 0.112544664405175, 0.064977692399639, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129955384653020, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.045938450463238 ] # c*unit_cell: lattice: - [ 8.885361250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.442680630000000, 7.694948560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.768257089999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124445380000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375554620000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875554620000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624445380000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958691430000000 ] mass: 22.989769 reduced_to: 5 - 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symbol: Te # 15 coordinates: [ 0.860325760000000, 0.196634390000000, 0.207040280000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.139674240000000, 0.336308640000000, 0.292959720000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.196634390000000, 0.860325760000000, 0.292959720000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.663691360000000, 0.803365610000000, 0.292959720000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.196634390000000, 0.336308640000000, 0.792959720000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.663691360000000, 0.860325760000000, 0.792959720000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.139674240000000, 0.803365610000000, 0.792959720000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.860325760000000, 0.663691360000000, 0.707040280000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.803365610000000, 0.139674240000000, 0.707040280000000 ] mass: 127.600000 reduced_to: 23 - 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symbol: Te # 18 coordinates: [ 0.663691360000000, 0.803365610000000, 0.292959720000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.196634390000000, 0.336308640000000, 0.792959720000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.663691360000000, 0.860325760000000, 0.792959720000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.139674240000000, 0.803365610000000, 0.792959720000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.860325760000000, 0.663691360000000, 0.707040280000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.803365610000000, 0.139674240000000, 0.707040280000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.336308640000000, 0.196634390000000, 0.707040280000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.669237520000000, 0.839191980000000, 0.540760810000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.160808020000000, 0.830045540000000, 0.540760810000000 ] mass: 127.600000 reduced_to: 26 - 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