# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15982d7f-1315-4afe-83c8-122bfb3beb75/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 SrAlF5 / I4 (79) / materials id 540653](https://mdr.nims.go.jp/datasets/1d6ad09a-c9ac-423d-8bc4-f1b5c3f77f0c) ## 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: "I4" number: 79 Hall_symbol: "I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -7.075164194999999, 7.075164205000000, 3.572858355000000 ] # a - [ 7.075164194999999, -7.075164205000000, 3.572858355000000 ] # b - [ 7.075164205000000, 7.075164194999999, -3.572858355000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.228115240000000, 0.953573910000000, 0.172126450000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.953573910000000, 0.781447460000000, 0.725458670000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.055988790000000, 0.228115240000000, 0.274541330000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.781447460000000, 0.055988790000000, 0.827873550000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.573052670000000, 0.258002030000000, 0.821469220000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.258002030000000, 0.436532810000000, 0.684949360000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.751583450000000, 0.573052670000000, 0.315050640000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.436532810000000, 0.751583450000000, 0.178530780000000 ] mass: 87.620000 - symbol: Al # 9 coordinates: [ 0.257183470000000, 0.257183470000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.752571250000000, 0.752571250000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.004778020000000, 0.504778020000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.504778020000000, 0.004778020000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.187579650000000, 0.670674350000000, 0.848699660000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.670674350000000, 0.821974690000000, 0.483094700000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.338879990000000, 0.187579650000000, 0.516905300000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.821974690000000, 0.338879990000000, 0.151300340000000 ] mass: 26.981539 - symbol: F # 17 coordinates: [ 0.004877210000000, 0.004877210000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.504878960000000, 0.504878960000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.288009420000000, 0.127714870000000, 0.919509630000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.127714870000000, 0.208205240000000, 0.839705450000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.368499790000000, 0.288009420000000, 0.160294550000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.208205240000000, 0.368499790000000, 0.080490370000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.801604080000000, 0.641273680000000, 0.919577780000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.641273680000000, 0.721695900000000, 0.839669600000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.882026300000000, 0.801604080000000, 0.160330400000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.721695900000000, 0.882026300000000, 0.080422220000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.254775250000000, 0.754775250000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.754775250000000, 0.254775250000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.119711920000000, 0.558448530000000, 0.668586750000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.558448530000000, 0.889861780000000, 0.438736610000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.451125170000000, 0.119711920000000, 0.561263390000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.889861780000000, 0.451125170000000, 0.331413250000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.614169120000000, 0.070568650000000, 0.675199270000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.070568650000000, 0.395369380000000, 0.456399530000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.938969850000000, 0.614169120000000, 0.543600470000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.395369380000000, 0.938969850000000, 0.324800730000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.433141580000000, 0.783302990000000, 0.860733870000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.783302990000000, 0.922569120000000, 0.350161410000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.572407710000000, 0.433141580000000, 0.649838590000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.922569120000000, 0.572407710000000, 0.139266130000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.086921980000000, 0.437114960000000, 0.860725160000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.437114960000000, 0.576389800000000, 0.350192980000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.226196820000000, 0.086921980000000, 0.649807020000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.576389800000000, 0.226196820000000, 0.139274840000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.279074060000000, 0.888409170000000, 0.811356950000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.888409170000000, 0.077052220000000, 0.609335110000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.467717110000000, 0.279074060000000, 0.390664890000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.077052220000000, 0.467717110000000, 0.188643050000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.932491950000000, 0.541833520000000, 0.811329030000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.541833520000000, 0.730504490000000, 0.609341570000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.121162920000000, 0.932491950000000, 0.390658430000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.730504490000000, 0.121162920000000, 0.188670970000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.260690470000000, 0.774320110000000, 0.025480720000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.774320110000000, 0.748839390000000, 0.513629640000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.235209750000000, 0.260690470000000, 0.486370360000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.748839390000000, 0.235209750000000, 0.974519280000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000049942, 0.070669737954633, 0.139943974913050 ] # a* - [ 0.070669737954633, -0.000000000049942, 0.139943974913050 ] # b* - [ 0.070669738004575, 0.070669737904691, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.150328399999999, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 14.150328399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.145716710000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.448792560000000, 0.723333890000000, 0.504781350000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.776666110000000, 0.948792560000000, 0.004781350000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.223333890000000, 0.051207440000000, 0.004781350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.551207440000000, 0.276666110000000, 0.504781350000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.753209290000000, 0.068259930000000, 0.504792740000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.431740070000000, 0.253209290000000, 0.004792740000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.568259930000000, 0.746790710000000, 0.004792740000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.246790710000000, 0.931740070000000, 0.504792740000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.948792560000000, 0.223333890000000, 0.004781350000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.276666110000000, 0.448792560000000, 0.504781350000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 11 coordinates: [ 0.723333890000000, 0.551207440000000, 0.504781350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.051207440000000, 0.776666110000000, 0.004781350000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.253209290000000, 0.568259930000000, 0.004792740000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.931740070000000, 0.753209290000000, 0.504792740000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 15 coordinates: [ 0.068259930000000, 0.246790710000000, 0.504792740000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.746790710000000, 0.431740070000000, 0.004792740000000 ] mass: 87.620000 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.757183470000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252571250000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.004778020000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.504778020000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.665897180000000, 0.182802480000000, 0.004777170000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.317197520000000, 0.165897180000000, 0.504777170000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.682802480000000, 0.834102820000000, 0.504777170000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.334102820000000, 0.817197520000000, 0.004777170000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257183470000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752571250000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.504778020000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.004778020000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 29 coordinates: [ 0.165897180000000, 0.682802480000000, 0.504777170000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 30 coordinates: [ 0.817197520000000, 0.665897180000000, 0.004777170000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 31 coordinates: [ 0.182802480000000, 0.334102820000000, 0.004777170000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 32 coordinates: [ 0.834102820000000, 0.317197520000000, 0.504777170000000 ] mass: 26.981539 reduced_to: 24 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.004877210000000 ] mass: 18.998403 reduced_to: 33 - 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symbol: F # 70 coordinates: [ 0.744074460000000, 0.769555180000000, 0.004764930000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.255925540000000, 0.230444820000000, 0.004764930000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.730444820000000, 0.244074460000000, 0.504764930000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.500000000000000, 0.500000000000000, 0.504877210000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 74 coordinates: [ 0.000000000000000, 0.000000000000000, 0.504878960000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 75 coordinates: [ 0.379607540000000, 0.539902090000000, 0.748107330000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 76 coordinates: [ 0.960097910000000, 0.879607540000000, 0.248107330000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 77 coordinates: [ 0.039902090000000, 0.120392460000000, 0.248107330000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 78 coordinates: [ 0.620392460000000, 0.460097910000000, 0.748107330000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 79 coordinates: [ 0.379623690000000, 0.539954090000000, 0.261649990000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 80 coordinates: [ 0.960045910000000, 0.879623690000000, 0.761649990000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 81 coordinates: [ 0.039954090000000, 0.120376310000000, 0.761649990000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 82 coordinates: [ 0.620376310000000, 0.460045910000000, 0.261649990000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754775250000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 84 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254775250000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 85 coordinates: [ 0.053661680000000, 0.614925070000000, 0.504786850000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 86 coordinates: [ 0.885074930000000, 0.553661680000000, 0.004786850000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 87 coordinates: [ 0.114925070000000, 0.446338320000000, 0.004786850000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 88 coordinates: [ 0.946338320000000, 0.385074930000000, 0.504786850000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 89 coordinates: [ 0.065799400000000, 0.609399870000000, 0.004769250000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 90 coordinates: [ 0.890600130000000, 0.565799400000000, 0.504769250000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 91 coordinates: [ 0.109399870000000, 0.434200600000000, 0.504769250000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 92 coordinates: [ 0.934200600000000, 0.390600130000000, 0.004769250000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 93 coordinates: [ 0.105447640000000, 0.755286230000000, 0.677855350000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 94 coordinates: [ 0.744713770000000, 0.605447640000000, 0.177855350000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 95 coordinates: [ 0.255286230000000, 0.394552360000000, 0.177855350000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 96 coordinates: [ 0.894552360000000, 0.244713770000000, 0.677855350000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 97 coordinates: [ 0.105459070000000, 0.755266090000000, 0.331655890000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 98 coordinates: [ 0.744733910000000, 0.605459070000000, 0.831655890000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 99 coordinates: [ 0.255266090000000, 0.394540930000000, 0.831655890000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 100 coordinates: [ 0.894540930000000, 0.244733910000000, 0.331655890000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 101 coordinates: [ 0.210346030000000, 0.601010920000000, 0.678063140000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 102 coordinates: [ 0.898989080000000, 0.710346030000000, 0.178063140000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 103 coordinates: [ 0.101010920000000, 0.289653970000000, 0.178063140000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 104 coordinates: [ 0.789653970000000, 0.398989080000000, 0.678063140000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 105 coordinates: [ 0.210335300000000, 0.600993730000000, 0.331498220000000 ] mass: 18.998403 reduced_to: 65 - 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