# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9512cb85-26e0-4485-b584-57429970b559/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 Na2Sr7Al6F34 / C2/m (12) / materials id 555865](https://mdr.nims.go.jp/datasets/2bd4d8ef-5dd3-4842-a109-e4011cbb32bf) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.015542365000000, -5.411032505000000, 0.004075240000000 ] # a - [ 8.015542365000000, 5.411032505000000, 0.004075240000000 ] # b - [ -1.425576580000000, 0.000000000000000, 7.105608350000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Sr # 3 coordinates: [ 0.843824200000000, 0.448102300000000, 0.301966800000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.260344260000000, 0.260344260000000, 0.122477910000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.739655740000000, 0.739655740000000, 0.877522090000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.551897700000000, 0.156175800000000, 0.698033200000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.448102300000000, 0.843824200000000, 0.301966800000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.156175800000000, 0.551897700000000, 0.698033200000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Al # 10 coordinates: [ 0.353352520000000, 0.867053760000000, 0.798859650000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.831610830000000, 0.831610830000000, 0.456722150000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.646647480000000, 0.132946240000000, 0.201140350000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.867053760000000, 0.353352520000000, 0.798859650000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.168389170000000, 0.168389170000000, 0.543277850000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.132946240000000, 0.646647480000000, 0.201140350000000 ] mass: 26.981539 - symbol: F # 16 coordinates: [ 0.777110720000000, 0.221197940000000, 0.796813040000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.777805900000000, 0.012353300000000, 0.372667540000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.222889280000000, 0.778802060000000, 0.203186960000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.349201130000000, 0.114182270000000, 0.456876680000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.482402100000000, 0.963587940000000, 0.812439760000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.885817730000000, 0.650798870000000, 0.543123320000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.245788190000000, 0.245788190000000, 0.764907760000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.754211810000000, 0.754211810000000, 0.235092240000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.487924990000000, 0.745979750000000, 0.965278480000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.256498380000000, 0.553130480000000, 0.392296450000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.012353300000000, 0.777805900000000, 0.372667540000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.737784590000000, 0.000977170000000, 0.005008700000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.987646700000000, 0.222194100000000, 0.627332460000000 ] mass: 18.998403 - 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symbol: F # 49 coordinates: [ 0.422108660000000, 0.422108660000000, 0.718981430000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.062372448592121, -0.092403806397020, 0.012513594553826 ] # a* - [ 0.062372448592121, 0.092403806397020, 0.012513594553826 ] # b* - [ -0.000071544246426, 0.000000000000000, 0.140719549818400 ] # c*unit_cell: lattice: - [ 16.031084730000000, 0.000000000000000, 0.008150480000000 ] # a - [ 0.000000000000000, 10.822065009999999, 0.000000000000000 ] # b - [ -1.425576580000000, 0.000000000000000, 7.105608350000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.645963250000000, 0.802139050000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.260344260000000, 0.000000000000000, 0.122477910000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.739655740000000, 0.000000000000000, 0.877522090000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.354036750000000, 0.802139050000000, 0.698033200000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.645963250000000, 0.197860950000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.354036750000000, 0.197860950000000, 0.698033200000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.145963250000000, 0.302139050000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 13 coordinates: [ 0.760344260000000, 0.500000000000000, 0.122477910000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 14 coordinates: [ 0.239655740000000, 0.500000000000000, 0.877522090000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 15 coordinates: [ 0.854036750000000, 0.302139050000000, 0.698033200000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 16 coordinates: [ 0.145963250000000, 0.697860950000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 17 coordinates: [ 0.854036750000000, 0.697860950000000, 0.698033200000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Al # 19 coordinates: [ 0.610203140000000, 0.256850620000000, 0.798859650000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.831610830000000, 0.000000000000000, 0.456722150000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.389796860000000, 0.743149380000000, 0.201140350000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.610203140000000, 0.743149380000000, 0.798859650000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.168389170000000, 0.000000000000000, 0.543277850000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.389796860000000, 0.256850620000000, 0.201140350000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.110203140000000, 0.756850620000000, 0.798859650000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.331610830000000, 0.500000000000000, 0.456722150000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 27 coordinates: [ 0.889796860000000, 0.243149380000000, 0.201140350000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 28 coordinates: [ 0.110203140000000, 0.243149380000000, 0.798859650000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 29 coordinates: [ 0.668389170000000, 0.500000000000000, 0.543277850000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 30 coordinates: [ 0.889796860000000, 0.756850620000000, 0.201140350000000 ] mass: 26.981539 reduced_to: 24 - symbol: F # 31 coordinates: [ 0.499154330000000, 0.722043610000000, 0.796813040000000 ] mass: 18.998403 reduced_to: 31 - 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symbol: F # 86 coordinates: [ 0.398369560000000, 0.500000000000000, 0.686875290000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 87 coordinates: [ 0.777004980000000, 0.259407080000000, 0.187560240000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.601630440000000, 0.500000000000000, 0.313124710000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 89 coordinates: [ 0.904814430000000, 0.351683950000000, 0.392296450000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 90 coordinates: [ 0.130619120000000, 0.868403710000000, 0.994991300000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 91 coordinates: [ 0.731691700000000, 0.617509430000000, 0.456876680000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.777004980000000, 0.740592920000000, 0.187560240000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 93 coordinates: [ 0.883047630000000, 0.629027380000000, 0.034721520000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 94 coordinates: [ 0.116952370000000, 0.370972620000000, 0.965278480000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 95 coordinates: [ 0.999154330000000, 0.777956390000000, 0.796813040000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.095185570000000, 0.351683950000000, 0.607703550000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 97 coordinates: [ 0.077891340000000, 0.500000000000000, 0.281018570000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 98 coordinates: [ 0.922108660000000, 0.500000000000000, 0.718981430000000 ] mass: 18.998403 reduced_to: 64supercell: lattice: - [ 16.031084730000000, 0.000000000000000, 0.008150480000000 ] # a - [ 0.000000000000000, 10.822065009999999, 0.000000000000000 ] # b - [ -1.425576580000000, 0.000000000000000, 7.105608350000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.645963250000000, 0.802139050000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.260344260000000, 0.000000000000000, 0.122477910000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.739655740000000, 0.000000000000000, 0.877522090000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.354036750000000, 0.802139050000000, 0.698033200000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.645963250000000, 0.197860950000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.354036750000000, 0.197860950000000, 0.698033200000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.145963250000000, 0.302139050000000, 0.301966800000000 ] mass: 87.620000 reduced_to: 5 - 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