# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b49ef339-1b14-4101-97e2-0d5ed31c328b/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 La5TlS8 / I-4 (82) / materials id 35714](https://mdr.nims.go.jp/datasets/2a16fb7f-0af3-4d95-bc5c-b3696a595d68) ## 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: "I-4" number: 82 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, 2 ]primitive_cell: lattice: - [ -4.360462105000000, 4.360462115000001, 4.301314430000000 ] # a - [ 4.360462105000000, -4.360462115000001, 4.301314430000000 ] # b - [ 4.360462115000001, 4.360462105000000, -4.301314430000000 ] # c points: - symbol: La # 1 coordinates: [ 0.117958550000000, 0.235835230000000, 0.616356480000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.498397930000000, 0.882041450000000, 0.117876680000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.619478750000000, 0.501602070000000, 0.383643520000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.764164770000000, 0.380521250000000, 0.882123320000000 ] mass: 138.905470 - symbol: S # 6 coordinates: [ 0.869188890000000, 0.766526610000000, 0.258283600000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.872408430000000, 0.290923810000000, 0.260342380000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.387933950000000, 0.127591570000000, 0.418515380000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.030581430000000, 0.612066050000000, 0.739657620000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.233473390000000, 0.491756990000000, 0.102662280000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.508243010000000, 0.610905290000000, 0.741716400000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.389094710000000, 0.130811110000000, 0.897337720000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.709076190000000, 0.969418570000000, 0.581484620000000 ] mass: 32.065000 - symbol: Tl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.000000000131485, 0.114666745722508, 0.116243536281071 ] # a* - [ 0.114666745722508, -0.000000000131485, 0.116243536281071 ] # b* - [ 0.114666745853992, 0.114666745591023, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.720924220000001, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 8.720924220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.602628859999999 ] # c points: - symbol: La # 1 coordinates: [ 0.867116580000000, 0.749239900000000, 0.368718650000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.250760100000000, 0.867116580000000, 0.631281350000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.132883420000000, 0.250760100000000, 0.368718650000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.249239900000000, 0.632883420000000, 0.131281350000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.367116580000000, 0.249239900000000, 0.868718650000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 8 coordinates: [ 0.750760100000000, 0.367116580000000, 0.131281350000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 9 coordinates: [ 0.632883420000000, 0.750760100000000, 0.868718650000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 10 coordinates: [ 0.749239900000000, 0.132883420000000, 0.631281350000000 ] mass: 138.905470 reduced_to: 5 - symbol: S # 11 coordinates: [ 0.077810660000000, 0.180472940000000, 0.688715950000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.339428880000000, 0.920913500000000, 0.951494930000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.079086500000000, 0.339428880000000, 0.048505070000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.160571120000000, 0.579086500000000, 0.451494930000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.180472940000000, 0.922189340000000, 0.311284050000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.922189340000000, 0.819527060000000, 0.688715950000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.319527060000000, 0.577810660000000, 0.811284050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.420913500000000, 0.160571120000000, 0.548505070000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.577810660000000, 0.680472940000000, 0.188715950000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 20 coordinates: [ 0.839428880000000, 0.420913500000000, 0.451494930000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 21 coordinates: [ 0.579086500000000, 0.839428880000000, 0.548505070000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.660571120000000, 0.079086500000000, 0.951494930000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.680472940000000, 0.422189340000000, 0.811284050000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.422189340000000, 0.319527060000000, 0.188715950000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.819527060000000, 0.077810660000000, 0.311284050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.920913500000000, 0.660571120000000, 0.048505070000000 ] mass: 32.065000 reduced_to: 18 - symbol: Tl # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 27supercell: lattice: - [ 8.720924220000001, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 8.720924220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.205257719999999 ] # c points: - symbol: La # 1 coordinates: [ 0.867116580000000, 0.749239900000000, 0.184359325000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.867116580000000, 0.749239900000000, 0.684359325000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.250760100000000, 0.867116580000000, 0.315640675000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.250760100000000, 0.867116580000000, 0.815640675000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.132883420000000, 0.250760100000000, 0.184359325000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.132883420000000, 0.250760100000000, 0.684359325000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.249239900000000, 0.632883420000000, 0.065640675000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.249239900000000, 0.632883420000000, 0.565640675000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.367116580000000, 0.249239900000000, 0.434359325000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.367116580000000, 0.249239900000000, 0.934359325000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 15 coordinates: [ 0.750760100000000, 0.367116580000000, 0.065640675000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 16 coordinates: [ 0.750760100000000, 0.367116580000000, 0.565640675000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 17 coordinates: [ 0.632883420000000, 0.750760100000000, 0.434359325000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 18 coordinates: [ 0.632883420000000, 0.750760100000000, 0.934359325000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 19 coordinates: [ 0.749239900000000, 0.132883420000000, 0.315640675000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 20 coordinates: [ 0.749239900000000, 0.132883420000000, 0.815640675000000 ] mass: 138.905470 reduced_to: 9 - symbol: S # 21 coordinates: [ 0.077810660000000, 0.180472940000000, 0.344357975000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.077810660000000, 0.180472940000000, 0.844357975000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.339428880000000, 0.920913500000000, 0.475747465000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.339428880000000, 0.920913500000000, 0.975747465000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.079086500000000, 0.339428880000000, 0.024252535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.079086500000000, 0.339428880000000, 0.524252535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.160571120000000, 0.579086500000000, 0.225747465000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.160571120000000, 0.579086500000000, 0.725747465000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.180472940000000, 0.922189340000000, 0.155642025000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.180472940000000, 0.922189340000000, 0.655642025000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.922189340000000, 0.819527060000000, 0.344357975000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.922189340000000, 0.819527060000000, 0.844357975000000 ] mass: 32.065000 reduced_to: 31 - 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symbol: S # 42 coordinates: [ 0.579086500000000, 0.839428880000000, 0.774252535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.660571120000000, 0.079086500000000, 0.475747465000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.660571120000000, 0.079086500000000, 0.975747465000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.680472940000000, 0.422189340000000, 0.405642025000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.680472940000000, 0.422189340000000, 0.905642025000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.422189340000000, 0.319527060000000, 0.094357975000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.422189340000000, 0.319527060000000, 0.594357975000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.819527060000000, 0.077810660000000, 0.155642025000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.819527060000000, 0.077810660000000, 0.655642025000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.920913500000000, 0.660571120000000, 0.024252535000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.920913500000000, 0.660571120000000, 0.524252535000000 ] mass: 32.065000 reduced_to: 35 - symbol: Tl # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 53born_effective_charge:- # 1 (La) - [ 4.116278150000000, -0.257944710000000, 0.096072620000000 ] - [ -0.158470090000000, 4.193270580000000, 0.263976240000000 ] - [ 0.011273670000000, 0.084608640000000, 4.292827140000000 ]- # 2 (La) - [ 4.230167300000000, -0.022770970000000, -0.000000000000000 ] - 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[ -0.111733750000000, 0.168557030000000, -3.126272730000000 ]- # 8 (S) - [ -2.931280530000000, -0.112952870000000, 0.170384850000000 ] - [ -0.173427640000000, -2.790795940000000, 0.324346060000000 ] - [ 0.168557030000000, 0.111733750000000, -3.126272730000000 ]- # 9 (S) - [ -2.790795940000000, 0.173427640000000, 0.324346060000000 ] - [ 0.112952870000000, -2.931280530000000, -0.170384850000000 ] - [ 0.111733750000000, -0.168557030000000, -3.126272730000000 ]- # 10 (S) - [ -2.892540400000000, -0.146254950000000, -0.064624870000000 ] - [ -0.197196190000000, -2.966839670000000, -0.185944050000000 ] - [ -0.089159870000000, -0.259926750000000, -2.849735340000000 ]- # 11 (S) - [ -2.966839670000000, 0.197196190000000, 0.185944050000000 ] - [ 0.146254950000000, -2.892540400000000, -0.064624870000000 ] - [ 0.259926750000000, -0.089159870000000, -2.849735340000000 ]- # 12 (S) - [ -2.892540400000000, -0.146254950000000, 0.064624870000000 ] - [ -0.197196190000000, -2.966839670000000, 0.185944050000000 ] - 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