# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e255b30b-517a-41e7-8308-8cbc0b480102/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 AlSiTe3 / P-31m (162) / materials id 31220](https://mdr.nims.go.jp/datasets/066ebfcc-2d9b-4731-81c7-03eaeb70e5e7) ## 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-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.823262610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.411631310000000, 5.909118750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.122106070000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 26.981539 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660304820000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.339695180000000 ] mass: 28.085500 - symbol: Te # 5 coordinates: [ 0.356844990000000, 0.356844990000000, 0.250488360000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.643155010000000, 0.250488360000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.643155010000000, 0.000000000000000, 0.250488360000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.356844990000000, 0.749511640000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.643155010000000, 0.643155010000000, 0.749511640000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.356844990000000, 0.000000000000000, 0.749511640000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.146557454572308, 0.084614986072633, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169229971897248, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140407906056361 ] # c*unit_cell: lattice: - [ 6.823262610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.411631310000000, 5.909118750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.122106070000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660304820000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.339695180000000 ] mass: 28.085500 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.356844990000000, 0.356844990000000, 0.250488360000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.643155010000000, 0.250488360000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.643155010000000, 0.000000000000000, 0.250488360000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.356844990000000, 0.749511640000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.643155010000000, 0.643155010000000, 0.749511640000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.356844990000000, 0.000000000000000, 0.749511640000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 13.646525219999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.823262620000000, 11.818237500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.244212140000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.330152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.330152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.330152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.830152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.830152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.830152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.830152410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.169847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.169847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.169847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.169847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.669847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.669847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.669847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.669847590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.178422495000000, 0.178422495000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.678422495000000, 0.178422495000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.178422495000000, 0.678422495000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.678422495000000, 0.678422495000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.178422495000000, 0.178422495000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.678422495000000, 0.178422495000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.178422495000000, 0.678422495000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.678422495000000, 0.678422495000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.000000000000000, 0.321577505000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.500000000000000, 0.321577505000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.821577505000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.500000000000000, 0.821577505000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.321577505000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.321577505000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.000000000000000, 0.821577505000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.821577505000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.321577505000000, 0.000000000000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.821577505000000, 0.000000000000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.321577505000000, 0.500000000000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.821577505000000, 0.500000000000000, 0.125244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.321577505000000, 0.000000000000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.821577505000000, 0.000000000000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.321577505000000, 0.500000000000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.821577505000000, 0.500000000000000, 0.625244180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.000000000000000, 0.178422495000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.500000000000000, 0.178422495000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.000000000000000, 0.678422495000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.500000000000000, 0.678422495000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.178422495000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.500000000000000, 0.178422495000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.000000000000000, 0.678422495000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.500000000000000, 0.678422495000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.321577505000000, 0.321577505000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.821577505000000, 0.321577505000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.321577505000000, 0.821577505000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.821577505000000, 0.821577505000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.321577505000000, 0.321577505000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.821577505000000, 0.321577505000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.321577505000000, 0.821577505000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.821577505000000, 0.821577505000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.178422495000000, 0.000000000000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.678422495000000, 0.000000000000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.178422495000000, 0.500000000000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.678422495000000, 0.500000000000000, 0.374755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.178422495000000, 0.000000000000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.678422495000000, 0.000000000000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.178422495000000, 0.500000000000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.678422495000000, 0.500000000000000, 0.874755820000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Al) - [ 3.872426010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.872426010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.645894870000000 ]- # 2 (Al) - [ 3.872426010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.872426010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.645894870000000 ]- # 3 (Si) - [ 2.226817780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.226817780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.295000600000000 ]- # 4 (Si) - [ 2.226817780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.226817780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.295000600000000 ]- # 5 (Te) - [ -1.937652520000000, -0.165287420000000, -0.275336750000000 ] - [ -0.165287420000000, -2.128510000000000, -0.476897240000000 ] - [ -0.076745810000000, -0.132927640000000, -0.646965160000000 ]- # 6 (Te) - [ -1.937652525354012, 0.165287422702195, -0.275336749146990 ] - [ 0.165287423480086, -2.128509994645988, 0.476897240026533 ] - [ -0.076745808296797, 0.132927641113222, -0.646965160000000 ]- # 7 (Te) - [ -2.223938734645988, -0.000000003043372, 0.550673499146990 ] - [ -0.000000003138909, -1.842223785354012, -0.000000000026533 ] - [ 0.153491618296796, -0.000000001113222, -0.646965160000000 ]- # 8 (Te) - [ -1.937652525354012, 0.165287422702195, -0.275336749146990 ] - [ 0.165287423480086, -2.128509994645988, 0.476897240026533 ] - [ -0.076745808296797, 0.132927641113222, -0.646965160000000 ]- # 9 (Te) - [ -1.937652520000000, -0.165287420000000, -0.275336750000000 ] - [ -0.165287420000000, -2.128510000000000, -0.476897240000000 ] - [ -0.076745810000000, -0.132927640000000, -0.646965160000000 ]- # 10 (Te) - [ -2.223938734645988, -0.000000003043372, 0.550673499146990 ] - [ -0.000000003138909, -1.842223785354012, -0.000000000026533 ] - [ 0.153491618296796, -0.000000001113222, -0.646965160000000 ]dielectric_constant: - [ 16.331218180000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 16.331218180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.953632450000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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