# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab50484e-c88b-468b-9c81-58dac82d717a/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 Nb2TlPS10 / Pc (7) / materials id 560847](https://mdr.nims.go.jp/datasets/8af49ca4-9f71-46d4-a9b8-39bdb21ac5c5) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.924081000000000, 0.000000000000000, -0.025444530000000 ] # a - [ 0.000000000000000, 7.306629080000000, 0.000000000000000 ] # b - 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[ 0.331888910000000, 1.548303660000000, 0.060360820000000 ] - [ 0.132951140000000, 0.046498130000000, 1.503442360000000 ]- # 6 (Tl) - [ 3.040924820000001, -0.442250700000000, -0.087221120000000 ] - [ -0.331888910000000, 1.548303660000000, -0.060360820000000 ] - [ 0.132951140000000, -0.046498130000000, 1.503442360000000 ]- # 7 (P) - [ 2.085769340000000, 1.281981370000000, 0.029739120000000 ] - [ 1.163655100000000, 3.325194540000000, 0.534161610000000 ] - [ -0.334731420000000, 0.318984370000000, 2.216989450000000 ]- # 8 (P) - [ 2.085769340000000, -1.281981370000000, 0.029739120000000 ] - [ -1.163655100000000, 3.325194540000001, -0.534161610000000 ] - [ -0.334731420000000, -0.318984370000000, 2.216989450000000 ]- # 9 (S) - [ -1.286207840000000, 0.017817900000000, 0.127189250000000 ] - [ -0.165441000000000, -1.249983340000000, -0.365342290000000 ] - [ 0.354161870000000, -0.485831670000000, -1.167230420000000 ]- # 10 (S) - [ -0.522959790000000, 0.178624730000000, 0.301495730000000 ] - [ 0.293740480000000, -1.222689300000000, 0.048079010000000 ] - 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