# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/acc1d32d-4990-47bb-9c8c-d9ee556c55a4/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 BaBe2Si2O7 / Pnma (62) / materials id 6383](https://mdr.nims.go.jp/datasets/db6b4067-3dcd-4aa1-a95c-ed9c1521b4c9) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.816495290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.677755550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.673631439999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.152223120000000, 0.750000000000000, 0.750223010000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.847776880000000, 0.250000000000000, 0.249776990000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.652223120000000, 0.750000000000000, 0.749776990000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.347776880000000, 0.250000000000000, 0.250223010000000 ] mass: 137.327000 - symbol: Be # 5 coordinates: [ 0.663101970000000, 0.500841460000000, 0.199610420000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.836898030000000, 0.000841460000000, 0.699610420000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.336898030000000, 0.000841460000000, 0.800389580000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.836898030000000, 0.499158540000000, 0.699610420000000 ] mass: 9.012182 - symbol: Be # 9 coordinates: [ 0.163101970000000, 0.999158540000000, 0.300389580000000 ] mass: 9.012182 - symbol: Be # 10 coordinates: [ 0.663101970000000, 0.999158540000000, 0.199610420000000 ] mass: 9.012182 - symbol: Be # 11 coordinates: [ 0.336898030000000, 0.499158540000000, 0.800389580000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.163101970000000, 0.500841460000000, 0.300389580000000 ] mass: 9.012182 - symbol: Si # 13 coordinates: [ 0.587791650000000, 0.121728080000000, 0.697124900000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.412208350000000, 0.878271920000000, 0.302875100000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.912208350000000, 0.621728080000000, 0.197124900000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.087791650000000, 0.378271920000000, 0.802875100000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.412208350000000, 0.621728080000000, 0.302875100000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.912208350000000, 0.878271920000000, 0.197124900000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.087791650000000, 0.121728080000000, 0.802875100000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.587791650000000, 0.378271920000000, 0.697124900000000 ] mass: 28.085500 - symbol: O # 21 coordinates: [ 0.187009140000000, 0.472440290000000, 0.645430310000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.071850220000000, 0.615486250000000, 0.281007360000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.812990860000000, 0.972440290000000, 0.354569690000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.687009140000000, 0.472440290000000, 0.854569690000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.187009140000000, 0.027559710000000, 0.645430310000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.571850220000000, 0.615486250000000, 0.218992640000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.107703460000000, 0.113324450000000, 0.147464780000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.928149780000000, 0.384513750000000, 0.718992640000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.146729580000000, 0.250000000000000, 0.705860690000000 ] mass: 15.999400 - 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symbol: Be # 7 coordinates: [ 0.336898030000000, 0.000841460000000, 0.800389580000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.836898030000000, 0.499158540000000, 0.699610420000000 ] mass: 9.012182 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.163101970000000, 0.999158540000000, 0.300389580000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.663101970000000, 0.999158540000000, 0.199610420000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.336898030000000, 0.499158540000000, 0.800389580000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.163101970000000, 0.500841460000000, 0.300389580000000 ] mass: 9.012182 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.587791650000000, 0.121728080000000, 0.697124900000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.412208350000000, 0.878271920000000, 0.302875100000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.912208350000000, 0.621728080000000, 0.197124900000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.087791650000000, 0.378271920000000, 0.802875100000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.412208350000000, 0.621728080000000, 0.302875100000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.912208350000000, 0.878271920000000, 0.197124900000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.087791650000000, 0.121728080000000, 0.802875100000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.587791650000000, 0.378271920000000, 0.697124900000000 ] mass: 28.085500 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.187009140000000, 0.472440290000000, 0.645430310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.071850220000000, 0.615486250000000, 0.281007360000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.812990860000000, 0.972440290000000, 0.354569690000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.687009140000000, 0.472440290000000, 0.854569690000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.187009140000000, 0.027559710000000, 0.645430310000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.571850220000000, 0.615486250000000, 0.218992640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.107703460000000, 0.113324450000000, 0.147464780000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.928149780000000, 0.384513750000000, 0.718992640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.146729580000000, 0.250000000000000, 0.705860690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.071850220000000, 0.884513750000000, 0.281007360000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.428149780000000, 0.115486250000000, 0.781007360000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.607703460000000, 0.386675550000000, 0.352535220000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.853270420000000, 0.750000000000000, 0.294139310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.312990860000000, 0.972440290000000, 0.145430310000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.392296540000000, 0.613324450000000, 0.647464780000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.428149780000000, 0.384513750000000, 0.781007360000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.107703460000000, 0.386675550000000, 0.147464780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.571850220000000, 0.884513750000000, 0.218992640000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.646729580000000, 0.250000000000000, 0.794139310000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.928149780000000, 0.115486250000000, 0.718992640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.607703460000000, 0.113324450000000, 0.352535220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.687009140000000, 0.027559710000000, 0.854569690000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.353270420000000, 0.750000000000000, 0.205860690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.892296540000000, 0.613324450000000, 0.852535220000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.392296540000000, 0.886675550000000, 0.647464780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.812990860000000, 0.527559710000000, 0.354569690000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.892296540000000, 0.886675550000000, 0.852535220000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.312990860000000, 0.527559710000000, 0.145430310000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 9.816495290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.677755550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.020894320000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.152223120000000, 0.750000000000000, 0.250074336666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.152223120000000, 0.750000000000000, 0.583407670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.152223120000000, 0.750000000000000, 0.916741003333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.847776880000000, 0.250000000000000, 0.083258996666667 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.847776880000000, 0.250000000000000, 0.416592330000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.847776880000000, 0.250000000000000, 0.749925663333333 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.652223120000000, 0.750000000000000, 0.249925663333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.652223120000000, 0.750000000000000, 0.583258996666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.652223120000000, 0.750000000000000, 0.916592330000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.347776880000000, 0.250000000000000, 0.083407670000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.347776880000000, 0.250000000000000, 0.416741003333333 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.347776880000000, 0.250000000000000, 0.750074336666667 ] mass: 137.327000 reduced_to: 10 - symbol: Be # 13 coordinates: [ 0.663101970000000, 0.500841460000000, 0.066536806666667 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.663101970000000, 0.500841460000000, 0.399870140000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.663101970000000, 0.500841460000000, 0.733203473333333 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.836898030000000, 0.000841460000000, 0.233203473333333 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.836898030000000, 0.000841460000000, 0.566536806666667 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 18 coordinates: [ 0.836898030000000, 0.000841460000000, 0.899870140000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 19 coordinates: [ 0.336898030000000, 0.000841460000000, 0.266796526666667 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.336898030000000, 0.000841460000000, 0.600129860000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.336898030000000, 0.000841460000000, 0.933463193333333 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 22 coordinates: [ 0.836898030000000, 0.499158540000000, 0.233203473333333 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 23 coordinates: [ 0.836898030000000, 0.499158540000000, 0.566536806666667 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 24 coordinates: [ 0.836898030000000, 0.499158540000000, 0.899870140000000 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 25 coordinates: [ 0.163101970000000, 0.999158540000000, 0.100129860000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 26 coordinates: [ 0.163101970000000, 0.999158540000000, 0.433463193333333 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 27 coordinates: [ 0.163101970000000, 0.999158540000000, 0.766796526666667 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 28 coordinates: [ 0.663101970000000, 0.999158540000000, 0.066536806666667 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 29 coordinates: [ 0.663101970000000, 0.999158540000000, 0.399870140000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 30 coordinates: [ 0.663101970000000, 0.999158540000000, 0.733203473333333 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 31 coordinates: [ 0.336898030000000, 0.499158540000000, 0.266796526666667 ] mass: 9.012182 reduced_to: 31 - symbol: Be # 32 coordinates: [ 0.336898030000000, 0.499158540000000, 0.600129860000000 ] mass: 9.012182 reduced_to: 31 - symbol: Be # 33 coordinates: [ 0.336898030000000, 0.499158540000000, 0.933463193333333 ] mass: 9.012182 reduced_to: 31 - symbol: Be # 34 coordinates: [ 0.163101970000000, 0.500841460000000, 0.100129860000000 ] mass: 9.012182 reduced_to: 34 - symbol: Be # 35 coordinates: [ 0.163101970000000, 0.500841460000000, 0.433463193333333 ] mass: 9.012182 reduced_to: 34 - symbol: Be # 36 coordinates: [ 0.163101970000000, 0.500841460000000, 0.766796526666667 ] mass: 9.012182 reduced_to: 34 - symbol: Si # 37 coordinates: [ 0.587791650000000, 0.121728080000000, 0.232374966666667 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.587791650000000, 0.121728080000000, 0.565708300000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.587791650000000, 0.121728080000000, 0.899041633333333 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.412208350000000, 0.878271920000000, 0.100958366666667 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.412208350000000, 0.878271920000000, 0.434291700000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 42 coordinates: [ 0.412208350000000, 0.878271920000000, 0.767625033333333 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 43 coordinates: [ 0.912208350000000, 0.621728080000000, 0.065708300000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.912208350000000, 0.621728080000000, 0.399041633333333 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.912208350000000, 0.621728080000000, 0.732374966666667 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 46 coordinates: [ 0.087791650000000, 0.378271920000000, 0.267625033333333 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.087791650000000, 0.378271920000000, 0.600958366666667 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 48 coordinates: [ 0.087791650000000, 0.378271920000000, 0.934291700000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 49 coordinates: [ 0.412208350000000, 0.621728080000000, 0.100958366666667 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.412208350000000, 0.621728080000000, 0.434291700000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.412208350000000, 0.621728080000000, 0.767625033333333 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.912208350000000, 0.878271920000000, 0.065708300000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.912208350000000, 0.878271920000000, 0.399041633333333 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 54 coordinates: [ 0.912208350000000, 0.878271920000000, 0.732374966666667 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 55 coordinates: [ 0.087791650000000, 0.121728080000000, 0.267625033333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.087791650000000, 0.121728080000000, 0.600958366666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.087791650000000, 0.121728080000000, 0.934291700000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 58 coordinates: [ 0.587791650000000, 0.378271920000000, 0.232374966666667 ] mass: 28.085500 reduced_to: 58 - symbol: Si # 59 coordinates: [ 0.587791650000000, 0.378271920000000, 0.565708300000000 ] mass: 28.085500 reduced_to: 58 - symbol: Si # 60 coordinates: [ 0.587791650000000, 0.378271920000000, 0.899041633333333 ] mass: 28.085500 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.187009140000000, 0.472440290000000, 0.215143436666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.187009140000000, 0.472440290000000, 0.548476770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.187009140000000, 0.472440290000000, 0.881810103333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.071850220000000, 0.615486250000000, 0.093669120000000 ] mass: 15.999400 reduced_to: 64 - 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