# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21056ee5-8d4d-446e-8b24-7046d2ff5456/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 Mn4Si7 / P-4c2 (116) / materials id 680339](https://mdr.nims.go.jp/datasets/d459f773-12cb-4beb-bf6b-76ff53403218) ## 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: "P-4c2" number: 116 Hall_symbol: "P -4 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.446284890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.446284890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.188359190000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.308338780000000 ] mass: 54.938045 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.191661220000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.870012810000000 ] mass: 54.938045 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.629987190000000 ] mass: 54.938045 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.934883740000000 ] mass: 54.938045 - symbol: Mn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.434883740000000 ] mass: 54.938045 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.129987190000000 ] mass: 54.938045 - symbol: Mn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.565116260000000 ] mass: 54.938045 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.808338780000000 ] mass: 54.938045 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.691661220000000 ] mass: 54.938045 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.065116260000000 ] mass: 54.938045 - symbol: Mn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.370012810000000 ] mass: 54.938045 - symbol: Si # 17 coordinates: [ 0.155704990000000, 0.800132020000000, 0.612666490000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.653979240000000, 0.769351910000000, 0.961329580000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.844295010000000, 0.800132020000000, 0.112666490000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.769351910000000, 0.346020760000000, 0.038670420000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.840414260000000, 0.679607420000000, 0.817585210000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.653979240000000, 0.230648090000000, 0.461329580000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.159585740000000, 0.679607420000000, 0.317585210000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.320392580000000, 0.159585740000000, 0.682414790000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.769351910000000, 0.653979240000000, 0.538670420000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.199867980000000, 0.155704990000000, 0.387333510000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.666923600000000, 0.666923600000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.346020760000000, 0.769351910000000, 0.461329580000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.679607420000000, 0.159585740000000, 0.182414790000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.666923600000000, 0.333076400000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.159585740000000, 0.320392580000000, 0.817585210000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.230648090000000, 0.653979240000000, 0.038670420000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.679607420000000, 0.840414260000000, 0.682414790000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.199867980000000, 0.844295010000000, 0.887333510000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.800132020000000, 0.844295010000000, 0.387333510000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.844295010000000, 0.199867980000000, 0.612666490000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.320392580000000, 0.840414260000000, 0.182414790000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.346020760000000, 0.230648090000000, 0.961329580000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.155704990000000, 0.199867980000000, 0.112666490000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.800132020000000, 0.155704990000000, 0.887333510000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.840414260000000, 0.320392580000000, 0.317585210000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.333076400000000, 0.666923600000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.333076400000000, 0.333076400000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.230648090000000, 0.346020760000000, 0.538670420000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.183611401202334, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.183611401202334, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058178909862542 ] # c*unit_cell: lattice: - [ 5.446284890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.446284890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.188359190000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.308338780000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.191661220000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.870012810000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.629987190000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.934883740000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.434883740000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.129987190000000 ] mass: 54.938045 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.565116260000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.808338780000000 ] mass: 54.938045 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.691661220000000 ] mass: 54.938045 reduced_to: 14 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.065116260000000 ] mass: 54.938045 reduced_to: 15 - symbol: Mn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.370012810000000 ] mass: 54.938045 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.155704990000000, 0.800132020000000, 0.612666490000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.653979240000000, 0.769351910000000, 0.961329580000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.844295010000000, 0.800132020000000, 0.112666490000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.769351910000000, 0.346020760000000, 0.038670420000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.840414260000000, 0.679607420000000, 0.817585210000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.653979240000000, 0.230648090000000, 0.461329580000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.159585740000000, 0.679607420000000, 0.317585210000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.320392580000000, 0.159585740000000, 0.682414790000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.769351910000000, 0.653979240000000, 0.538670420000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.199867980000000, 0.155704990000000, 0.387333510000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.666923600000000, 0.666923600000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.346020760000000, 0.769351910000000, 0.461329580000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.679607420000000, 0.159585740000000, 0.182414790000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.666923600000000, 0.333076400000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.159585740000000, 0.320392580000000, 0.817585210000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.230648090000000, 0.653979240000000, 0.038670420000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.679607420000000, 0.840414260000000, 0.682414790000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.199867980000000, 0.844295010000000, 0.887333510000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.800132020000000, 0.844295010000000, 0.387333510000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.844295010000000, 0.199867980000000, 0.612666490000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.320392580000000, 0.840414260000000, 0.182414790000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.346020760000000, 0.230648090000000, 0.961329580000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.155704990000000, 0.199867980000000, 0.112666490000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.800132020000000, 0.155704990000000, 0.887333510000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.840414260000000, 0.320392580000000, 0.317585210000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.333076400000000, 0.666923600000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.333076400000000, 0.333076400000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.230648090000000, 0.346020760000000, 0.538670420000000 ] mass: 28.085500 reduced_to: 44supercell: lattice: - [ 5.446284890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.446284890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.188359190000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.308338780000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.191661220000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.870012810000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.629987190000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.934883740000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.434883740000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.129987190000000 ] mass: 54.938045 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.565116260000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.808338780000000 ] mass: 54.938045 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.691661220000000 ] mass: 54.938045 reduced_to: 14 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.065116260000000 ] mass: 54.938045 reduced_to: 15 - symbol: Mn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.370012810000000 ] mass: 54.938045 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.155704990000000, 0.800132020000000, 0.612666490000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.653979240000000, 0.769351910000000, 0.961329580000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.844295010000000, 0.800132020000000, 0.112666490000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.769351910000000, 0.346020760000000, 0.038670420000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.840414260000000, 0.679607420000000, 0.817585210000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.653979240000000, 0.230648090000000, 0.461329580000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.159585740000000, 0.679607420000000, 0.317585210000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.320392580000000, 0.159585740000000, 0.682414790000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.769351910000000, 0.653979240000000, 0.538670420000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.199867980000000, 0.155704990000000, 0.387333510000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.666923600000000, 0.666923600000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.346020760000000, 0.769351910000000, 0.461329580000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.679607420000000, 0.159585740000000, 0.182414790000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.666923600000000, 0.333076400000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.159585740000000, 0.320392580000000, 0.817585210000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.230648090000000, 0.653979240000000, 0.038670420000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.679607420000000, 0.840414260000000, 0.682414790000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.199867980000000, 0.844295010000000, 0.887333510000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.800132020000000, 0.844295010000000, 0.387333510000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.844295010000000, 0.199867980000000, 0.612666490000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.320392580000000, 0.840414260000000, 0.182414790000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.346020760000000, 0.230648090000000, 0.961329580000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.155704990000000, 0.199867980000000, 0.112666490000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.800132020000000, 0.155704990000000, 0.887333510000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.840414260000000, 0.320392580000000, 0.317585210000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.333076400000000, 0.666923600000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.333076400000000, 0.333076400000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.230648090000000, 0.346020760000000, 0.538670420000000 ] mass: 28.085500 reduced_to: 44displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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