# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d279d6ea-d7cf-436f-bf21-c677af9264a1/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 Ho2Si4CN6 / P2_1/c (14) / materials id 6825](https://mdr.nims.go.jp/datasets/32b4ed29-b8d1-4e50-a99f-01628a6a3014) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.893282370000000, 0.000000000000000, 0.002171590000000 ] # a - [ 0.000000000000000, 9.890058580000000, 0.000000000000000 ] # b - [ -5.842237930000000, 0.000000000000000, 10.281148520000000 ] # c points: - symbol: C # 1 coordinates: [ 0.026134470000000, 0.209364180000000, 0.752896400000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.973865530000000, 0.709364180000000, 0.747103600000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.973865530000000, 0.790635820000000, 0.247103600000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.026134470000000, 0.290635820000000, 0.252896400000000 ] mass: 12.010700 - symbol: N # 5 coordinates: [ 0.702156100000000, 0.447447390000000, 0.634870890000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.297843900000000, 0.947447390000000, 0.865129110000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.297843900000000, 0.552552610000000, 0.365129110000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.702156100000000, 0.052552610000000, 0.134870890000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.523533590000000, 0.238955030000000, 0.748069820000000 ] mass: 14.006700 - 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symbol: Si # 30 coordinates: [ 0.320104420000000, 0.773375100000000, 0.840909150000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.320104420000000, 0.726624900000000, 0.340909150000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.679895580000000, 0.226624900000000, 0.159090850000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.203649130000000, 0.296227660000000, 0.677007390000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.796350870000000, 0.796227660000000, 0.822992610000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.796350870000000, 0.703772340000000, 0.322992610000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.203649130000000, 0.203772340000000, 0.177007390000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.165001740000000, 0.287482500000000, 0.920650550000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.834998260000000, 0.787482500000000, 0.579349450000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.834998260000000, 0.712517500000000, 0.079349450000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.165001740000000, 0.212517500000000, 0.420650550000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.003725660000000, 0.021525710000000, 0.749543280000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.996274340000000, 0.521525710000000, 0.750456720000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.996274340000000, 0.978474290000000, 0.250456720000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.003725660000000, 0.478474290000000, 0.249543280000000 ] mass: 28.085500 - symbol: Ho # 45 coordinates: [ 0.654759120000000, 0.087659960000000, 0.917627860000000 ] mass: 164.930320 - symbol: Ho # 46 coordinates: [ 0.345240880000000, 0.587659960000000, 0.582372140000000 ] mass: 164.930320 - symbol: Ho # 47 coordinates: [ 0.345240880000000, 0.912340040000000, 0.082372140000000 ] mass: 164.930320 - symbol: Ho # 48 coordinates: [ 0.654759120000000, 0.412340040000000, 0.417627860000000 ] mass: 164.930320 - symbol: Ho # 49 coordinates: [ 0.329228680000000, 0.932979240000000, 0.594382110000000 ] mass: 164.930320 - 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symbol: C # 3 coordinates: [ 0.973865530000000, 0.790635820000000, 0.247103600000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.026134470000000, 0.290635820000000, 0.252896400000000 ] mass: 12.010700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.702156100000000, 0.447447390000000, 0.634870890000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.297843900000000, 0.947447390000000, 0.865129110000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.297843900000000, 0.552552610000000, 0.365129110000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.702156100000000, 0.052552610000000, 0.134870890000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.523533590000000, 0.238955030000000, 0.748069820000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.476466410000000, 0.738955030000000, 0.751930180000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.476466410000000, 0.761044970000000, 0.251930180000000 ] mass: 14.006700 reduced_to: 11 - 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symbol: N # 21 coordinates: [ 0.058100580000000, 0.455820580000000, 0.899863930000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.941899420000000, 0.955820580000000, 0.600136070000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.941899420000000, 0.544179420000000, 0.100136070000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.058100580000000, 0.044179420000000, 0.399863930000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.040057250000000, 0.210403790000000, 0.009421130000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.959942750000000, 0.710403790000000, 0.490578870000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.959942750000000, 0.789596210000000, 0.990578870000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.040057250000000, 0.289596210000000, 0.509421130000000 ] mass: 14.006700 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.679895580000000, 0.273375100000000, 0.659090850000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.320104420000000, 0.773375100000000, 0.840909150000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.320104420000000, 0.726624900000000, 0.340909150000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.679895580000000, 0.226624900000000, 0.159090850000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.203649130000000, 0.296227660000000, 0.677007390000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.796350870000000, 0.796227660000000, 0.822992610000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.796350870000000, 0.703772340000000, 0.322992610000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.203649130000000, 0.203772340000000, 0.177007390000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.165001740000000, 0.287482500000000, 0.920650550000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.834998260000000, 0.787482500000000, 0.579349450000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.834998260000000, 0.712517500000000, 0.079349450000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.165001740000000, 0.212517500000000, 0.420650550000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.003725660000000, 0.021525710000000, 0.749543280000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.996274340000000, 0.521525710000000, 0.750456720000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.996274340000000, 0.978474290000000, 0.250456720000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.003725660000000, 0.478474290000000, 0.249543280000000 ] mass: 28.085500 reduced_to: 44 - symbol: Ho # 45 coordinates: [ 0.654759120000000, 0.087659960000000, 0.917627860000000 ] mass: 164.930320 reduced_to: 45 - symbol: Ho # 46 coordinates: [ 0.345240880000000, 0.587659960000000, 0.582372140000000 ] mass: 164.930320 reduced_to: 46 - symbol: Ho # 47 coordinates: [ 0.345240880000000, 0.912340040000000, 0.082372140000000 ] mass: 164.930320 reduced_to: 47 - 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