# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7366223-c1b4-4047-aca3-bb65855dfdbb/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 Si / Fd-3m (227) / materials id 149](https://mdr.nims.go.jp/datasets/634c64a4-2849-47ae-9011-f53d1cf6bcac) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.717286280000000, 2.717286280000000 ] # a - [ 2.717286280000000, 0.000000000000000, 2.717286280000000 ] # b - [ 2.717286280000000, 2.717286280000000, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.184007111683499, 0.184007111683499, 0.184007111683499 ] # a* - [ 0.184007111683499, -0.184007111683499, 0.184007111683499 ] # b* - [ 0.184007111683499, 0.184007111683499, -0.184007111683499 ] # c*unit_cell: lattice: - [ 5.434572560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.434572560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.434572560000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2supercell: lattice: - [ 10.869145120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.869145120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.869145120000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 31 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 32 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 41 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 44 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 57 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 58 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 59 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 60 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 61 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 62 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 63 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 64 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9born_effective_charge:- # 1 (Si) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]- # 2 (Si) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]dielectric_constant: - [ 14.800922330000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.800922330000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.800922330000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1321263000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001801000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004810200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000465600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004810200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000465600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039263700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002251400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002238600000000, 0.0002163100000000, -0.0002553800000000 ] - [ -0.0005103500000000, 0.0003381200000000, -0.0004100500000000 ] - [ -0.0000881900000000, 0.0003398100000000, -0.0003398100000000 ] - [ 0.0321811200000000, 0.0223973900000000, -0.0223973900000000 ] - [ -0.0001782200000000, 0.0002700500000000, -0.0002700500000000 ] - [ 0.0020801200000000, 0.0002522400000000, -0.0002522400000000 ] - [ 0.0002238600000000, 0.0002553800000000, -0.0002163100000000 ] - [ -0.0005103500000000, 0.0004100500000000, -0.0003381200000000 ] - [ -0.0042675500000000, 0.0009405500000000, -0.0009405500000000 ] - [ -0.0000369400000000, 0.0000766300000000, -0.0000766300000000 ] - [ -0.0042771500000000, 0.0009535500000000, 0.0009535500000000 ] - [ -0.0000401300000000, 0.0000760900000000, 0.0000760900000000 ] - [ -0.0042771500000000, -0.0009535500000000, -0.0009535500000000 ] - [ -0.0000401300000000, -0.0000760900000000, -0.0000760900000000 ] - [ -0.0042675500000000, -0.0009405500000000, 0.0009405500000000 ] - [ -0.0000369400000000, -0.0000766300000000, 0.0000766300000000 ] - [ -0.0000881900000000, -0.0003398100000000, 0.0003398100000000 ] - [ 0.0321811200000000, -0.0223973900000000, 0.0223973900000000 ] - [ 0.0002238600000000, -0.0002163100000000, 0.0002553800000000 ] - [ -0.0005103500000000, -0.0003381200000000, 0.0004100500000000 ] - [ 0.0002238600000000, -0.0002553800000000, 0.0002163100000000 ] - [ -0.0005103500000000, -0.0004100500000000, 0.0003381200000000 ] - [ -0.0001782200000000, -0.0002700500000000, 0.0002700500000000 ] - [ 0.0020801200000000, -0.0002522400000000, 0.0002522400000000 ] - [ 0.0018760800000000, -0.0009526500000000, -0.0018655700000000 ] - [ 0.0018598500000000, -0.0009412800000000, 0.0018524400000000 ] - [ 0.0003269700000000, -0.0000765500000000, 0.0006016100000000 ] - [ 0.0003265100000000, -0.0000767400000000, -0.0006034400000000 ] - [ 0.0018760800000000, 0.0009526500000000, 0.0018655700000000 ] - [ 0.0018598500000000, 0.0009412800000000, -0.0018524400000000 ] - [ 0.0003269700000000, 0.0000765500000000, -0.0006016100000000 ] - [ 0.0003265100000000, 0.0000767400000000, 0.0006034400000000 ] - [ -0.0005151200000000, -0.0003426400000000, -0.0004062200000000 ] - [ 0.0002187200000000, -0.0002126200000000, -0.0002500600000000 ] - [ 0.0324877800000000, -0.0230024500000000, -0.0230024500000000 ] - [ -0.0000880100000000, -0.0003412500000000, -0.0003412500000000 ] - [ 0.0020888800000000, -0.0002530900000000, -0.0002530900000000 ] - [ -0.0001786500000000, -0.0002707600000000, -0.0002707600000000 ] - [ -0.0005151200000000, -0.0004062200000000, -0.0003426400000000 ] - [ 0.0002187200000000, -0.0002500600000000, -0.0002126200000000 ] - [ 0.0018760800000000, 0.0018655700000000, 0.0009526500000000 ] - [ 0.0018598500000000, -0.0018524400000000, 0.0009412800000000 ] - [ 0.0018760800000000, -0.0018655700000000, -0.0009526500000000 ] - [ 0.0018598500000000, 0.0018524400000000, -0.0009412800000000 ] - [ 0.0003269700000000, -0.0006016100000000, 0.0000765500000000 ] - [ 0.0003265100000000, 0.0006034400000000, 0.0000767400000000 ] - [ 0.0003269700000000, 0.0006016100000000, -0.0000765500000000 ] - [ 0.0003265100000000, -0.0006034400000000, -0.0000767400000000 ] - [ 0.0324877800000000, 0.0230024500000000, 0.0230024500000000 ] - [ -0.0000880100000000, 0.0003412500000000, 0.0003412500000000 ] - [ -0.0005151200000000, 0.0003426400000000, 0.0004062200000000 ] - [ 0.0002187200000000, 0.0002126200000000, 0.0002500600000000 ] - [ -0.0005151200000000, 0.0004062200000000, 0.0003426400000000 ] - [ 0.0002187200000000, 0.0002500600000000, 0.0002126200000000 ] - [ 0.0020888800000000, 0.0002530900000000, 0.0002530900000000 ] - [ -0.0001786500000000, 0.0002707600000000, 0.0002707600000000 ]