# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/740ae3e5-4a10-4dd4-99ae-3ecc6db3f484/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 Sm3Si6N11 / P4bm (100) / materials id 16995](https://mdr.nims.go.jp/datasets/0193806d-6923-443d-b42d-46a1e56061dd) ## 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: "P4bm" number: 100 Hall_symbol: "P 4 -2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.993156200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.993156200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.849919009999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.076781690000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076781690000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.847197890000000, 0.347197890000000, 0.695671780000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.652802110000000, 0.847197890000000, 0.695671780000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.347197890000000, 0.152802110000000, 0.695671780000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.152802110000000, 0.652802110000000, 0.695671780000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.577828550000000, 0.725279950000000, 0.176501680000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.422171450000000, 0.274720050000000, 0.176501680000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.725279950000000, 0.422171450000000, 0.176501680000000 ] mass: 14.006700 - 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symbol: N # 20 coordinates: [ 0.819147360000000, 0.079553420000000, 0.650708790000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.180852640000000, 0.920446580000000, 0.650708790000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.920446580000000, 0.819147360000000, 0.650708790000000 ] mass: 14.006700 - symbol: Si # 23 coordinates: [ 0.881652470000000, 0.381652470000000, 0.043564990000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.618347530000000, 0.881652470000000, 0.043564990000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.381652470000000, 0.118347530000000, 0.043564990000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.118347530000000, 0.618347530000000, 0.043564990000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.579587380000000, 0.708423140000000, 0.532114000000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.420412620000000, 0.291576860000000, 0.532114000000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.708423140000000, 0.420412620000000, 0.532114000000000 ] mass: 28.085500 - 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symbol: Sm # 40 coordinates: [ 0.682309840000000, 0.182309840000000, 0.997420980000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.100068484869675, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100068484869675, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206189010154213 ] # c*unit_cell: lattice: - [ 9.993156200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.993156200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.849919010000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.076781690000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076781690000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.847197890000000, 0.347197890000000, 0.695671780000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.652802110000000, 0.847197890000000, 0.695671780000000 ] mass: 14.006700 reduced_to: 4 - 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symbol: Si # 23 coordinates: [ 0.881652470000000, 0.381652470000000, 0.043564990000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.618347530000000, 0.881652470000000, 0.043564990000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.381652470000000, 0.118347530000000, 0.043564990000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.118347530000000, 0.618347530000000, 0.043564990000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.579587380000000, 0.708423140000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.420412620000000, 0.291576860000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.708423140000000, 0.420412620000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.291576860000000, 0.579587380000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.791576860000000, 0.920412620000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.079587380000000, 0.791576860000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.920412620000000, 0.208423140000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.208423140000000, 0.079587380000000, 0.532114000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Sm # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.981144900000000 ] mass: 150.360000 reduced_to: 35 - symbol: Sm # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.981144900000000 ] mass: 150.360000 reduced_to: 36 - symbol: Sm # 37 coordinates: [ 0.317690160000000, 0.817690160000000, 0.997420980000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 38 coordinates: [ 0.182309840000000, 0.317690160000000, 0.997420980000000 ] mass: 150.360000 reduced_to: 38 - symbol: Sm # 39 coordinates: [ 0.817690160000000, 0.682309840000000, 0.997420980000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sm # 40 coordinates: [ 0.682309840000000, 0.182309840000000, 0.997420980000000 ] mass: 150.360000 reduced_to: 40supercell: lattice: - [ 9.993156200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.993156200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.549757029999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.025593896666667 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.358927230000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.692260563333333 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.025593896666667 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.358927230000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.692260563333333 ] mass: 14.006700 reduced_to: 4 - symbol: N # 7 coordinates: [ 0.847197890000000, 0.347197890000000, 0.231890593333333 ] mass: 14.006700 reduced_to: 7 - 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symbol: N # 44 coordinates: [ 0.680852640000000, 0.579553420000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.680852640000000, 0.579553420000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 43 - symbol: N # 46 coordinates: [ 0.319147360000000, 0.420446580000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.319147360000000, 0.420446580000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 46 - symbol: N # 48 coordinates: [ 0.319147360000000, 0.420446580000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 46 - symbol: N # 49 coordinates: [ 0.579553420000000, 0.319147360000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.579553420000000, 0.319147360000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.579553420000000, 0.319147360000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.420446580000000, 0.680852640000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.420446580000000, 0.680852640000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 52 - symbol: N # 54 coordinates: [ 0.420446580000000, 0.680852640000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 52 - symbol: N # 55 coordinates: [ 0.079553420000000, 0.180852640000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.079553420000000, 0.180852640000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.079553420000000, 0.180852640000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.819147360000000, 0.079553420000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.819147360000000, 0.079553420000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 58 - symbol: N # 60 coordinates: [ 0.819147360000000, 0.079553420000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 58 - symbol: N # 61 coordinates: [ 0.180852640000000, 0.920446580000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.180852640000000, 0.920446580000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.180852640000000, 0.920446580000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.920446580000000, 0.819147360000000, 0.216902930000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.920446580000000, 0.819147360000000, 0.550236263333333 ] mass: 14.006700 reduced_to: 64 - symbol: N # 66 coordinates: [ 0.920446580000000, 0.819147360000000, 0.883569596666667 ] mass: 14.006700 reduced_to: 64 - symbol: Si # 67 coordinates: [ 0.881652470000000, 0.381652470000000, 0.014521663333333 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.881652470000000, 0.381652470000000, 0.347854996666667 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 69 coordinates: [ 0.881652470000000, 0.381652470000000, 0.681188330000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 70 coordinates: [ 0.618347530000000, 0.881652470000000, 0.014521663333333 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 71 coordinates: [ 0.618347530000000, 0.881652470000000, 0.347854996666667 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 72 coordinates: [ 0.618347530000000, 0.881652470000000, 0.681188330000000 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 73 coordinates: [ 0.381652470000000, 0.118347530000000, 0.014521663333333 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.381652470000000, 0.118347530000000, 0.347854996666667 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.381652470000000, 0.118347530000000, 0.681188330000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.118347530000000, 0.618347530000000, 0.014521663333333 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.118347530000000, 0.618347530000000, 0.347854996666667 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 78 coordinates: [ 0.118347530000000, 0.618347530000000, 0.681188330000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 79 coordinates: [ 0.579587380000000, 0.708423140000000, 0.177371333333333 ] mass: 28.085500 reduced_to: 79 - 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