# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/767790f7-ab9a-4e86-805c-068dd2342cf3/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 Na2Te2As / P2_12_12_1 (19) / materials id 29381](https://mdr.nims.go.jp/datasets/4e58d743-e497-448a-b9cd-9382fc85454c) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.698009680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.706669809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.531024720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.594238450000000, 0.368825950000000, 0.630263160000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.094238450000000, 0.131174050000000, 0.369736840000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.405761550000000, 0.868825950000000, 0.869736840000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.905761550000000, 0.631174050000000, 0.130263160000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.930452370000000, 0.134590090000000, 0.624449160000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.430452370000000, 0.365409910000000, 0.375550840000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.069547630000000, 0.634590090000000, 0.875550840000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.569547630000000, 0.865409910000000, 0.124449160000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.766970460000000, 0.756792830000000, 0.689251240000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.266970460000000, 0.743207170000000, 0.310748760000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.233029540000000, 0.256792830000000, 0.810748760000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.733029540000000, 0.243207170000000, 0.189251240000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.325336870000000, 0.942030360000000, 0.558205530000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.825336870000000, 0.557969640000000, 0.441794470000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.674663130000000, 0.442030360000000, 0.941794470000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.174663130000000, 0.057969640000000, 0.058205530000000 ] mass: 22.989769 - symbol: As # 17 coordinates: [ 0.889480750000000, 0.979510700000000, 0.944351770000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.389480750000000, 0.520489300000000, 0.055648230000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.110519250000000, 0.479510700000000, 0.555648230000000 ] mass: 74.921600 - 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symbol: Te # 40 coordinates: [ 0.425048880000000, 0.047817610000000, 0.293025770000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.114968830432481, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103021944660133, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073904232731311 ] # c*unit_cell: lattice: - [ 8.698009680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.706669809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.531024720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.594238450000000, 0.368825950000000, 0.630263160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.094238450000000, 0.131174050000000, 0.369736840000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.405761550000000, 0.868825950000000, 0.869736840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.905761550000000, 0.631174050000000, 0.130263160000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.930452370000000, 0.134590090000000, 0.624449160000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.430452370000000, 0.365409910000000, 0.375550840000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.069547630000000, 0.634590090000000, 0.875550840000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.569547630000000, 0.865409910000000, 0.124449160000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.766970460000000, 0.756792830000000, 0.689251240000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.266970460000000, 0.743207170000000, 0.310748760000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.233029540000000, 0.256792830000000, 0.810748760000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.733029540000000, 0.243207170000000, 0.189251240000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.325336870000000, 0.942030360000000, 0.558205530000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.825336870000000, 0.557969640000000, 0.441794470000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.674663130000000, 0.442030360000000, 0.941794470000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.174663130000000, 0.057969640000000, 0.058205530000000 ] mass: 22.989769 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.889480750000000, 0.979510700000000, 0.944351770000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.389480750000000, 0.520489300000000, 0.055648230000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.110519250000000, 0.479510700000000, 0.555648230000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.610519250000000, 0.020489300000000, 0.444351770000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.718274000000000, 0.154562860000000, 0.865014180000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.218274000000000, 0.345437140000000, 0.134985820000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.281726000000000, 0.654562860000000, 0.634985820000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.781726000000000, 0.845437140000000, 0.365014180000000 ] mass: 74.921600 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.727203880000000, 0.756485310000000, 0.927599070000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.227203880000000, 0.743514690000000, 0.072400930000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.272796120000000, 0.256485310000000, 0.572400930000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.772796120000000, 0.243514690000000, 0.427599070000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.599661970000000, 0.048355890000000, 0.706625770000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.099661970000000, 0.451644110000000, 0.293374230000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.400338030000000, 0.548355890000000, 0.793374230000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.900338030000000, 0.951644110000000, 0.206625770000000 ] mass: 127.600000 reduced_to: 32 - symbol: Te # 33 coordinates: [ 0.508124540000000, 0.157882600000000, 0.004812930000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.008124540000000, 0.342117400000000, 0.995187070000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.491875460000000, 0.657882600000000, 0.495187070000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.991875460000000, 0.842117400000000, 0.504812930000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 37 coordinates: [ 0.074951120000000, 0.952182390000000, 0.793025770000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.574951120000000, 0.547817610000000, 0.206974230000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 39 coordinates: [ 0.925048880000000, 0.452182390000000, 0.706974230000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.425048880000000, 0.047817610000000, 0.293025770000000 ] mass: 127.600000 reduced_to: 40supercell: lattice: - [ 17.396019360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.706669809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.531024720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.297119225000000, 0.368825950000000, 0.630263160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.797119225000000, 0.368825950000000, 0.630263160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.047119225000000, 0.131174050000000, 0.369736840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.547119225000000, 0.131174050000000, 0.369736840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.202880775000000, 0.868825950000000, 0.869736840000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.702880775000000, 0.868825950000000, 0.869736840000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.452880775000000, 0.631174050000000, 0.130263160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.952880775000000, 0.631174050000000, 0.130263160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.465226185000000, 0.134590090000000, 0.624449160000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.965226185000000, 0.134590090000000, 0.624449160000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.215226185000000, 0.365409910000000, 0.375550840000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.715226185000000, 0.365409910000000, 0.375550840000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.034773815000000, 0.634590090000000, 0.875550840000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.534773815000000, 0.634590090000000, 0.875550840000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.284773815000000, 0.865409910000000, 0.124449160000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.784773815000000, 0.865409910000000, 0.124449160000000 ] mass: 22.989769 reduced_to: 15 - 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