# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0a2c7e5-bcb8-4d4e-bde0-55acd2ebf92c/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 BaSi2(NO)2 / Pbcn (60) / materials id 6764](https://mdr.nims.go.jp/datasets/7d9c7836-125f-41c7-983f-91717cfaeb06) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.400388350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.327533350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.840189570000000 ] # c points: - symbol: N # 1 coordinates: [ 0.780224940000000, 0.366744420000000, 0.158920970000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.719775060000000, 0.866744420000000, 0.158920970000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.719775060000000, 0.133255580000000, 0.658920970000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.219775060000000, 0.366744420000000, 0.341079030000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.280224940000000, 0.133255580000000, 0.841079030000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.219775060000000, 0.633255580000000, 0.841079030000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.280224940000000, 0.866744420000000, 0.341079030000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.780224940000000, 0.633255580000000, 0.658920970000000 ] mass: 14.006700 - symbol: O # 9 coordinates: [ 0.907903700000000, 0.740698430000000, 0.248023360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.592096300000000, 0.759301570000000, 0.748023360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.092096300000000, 0.740698430000000, 0.251976640000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.407903700000000, 0.759301570000000, 0.751976640000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.092096300000000, 0.259301570000000, 0.751976640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.407903700000000, 0.240698430000000, 0.251976640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.592096300000000, 0.240698430000000, 0.248023360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.907903700000000, 0.259301570000000, 0.748023360000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.800656620000000, 0.662259510000000, 0.303797840000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.699343380000000, 0.162259510000000, 0.303797840000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.800656620000000, 0.337740490000000, 0.803797840000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.300656620000000, 0.162259510000000, 0.196202160000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.199343380000000, 0.337740490000000, 0.696202160000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.300656620000000, 0.837740490000000, 0.696202160000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.199343380000000, 0.662259510000000, 0.196202160000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.699343380000000, 0.837740490000000, 0.803797840000000 ] mass: 28.085500 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.756104870000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.743895130000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.243895130000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 28 coordinates: [ 0.500000000000000, 0.256104870000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.069442571665090, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187704127652246, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206603478136085 ] # c*unit_cell: lattice: - [ 14.400388350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.327533350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.840189570000000 ] # c points: - symbol: N # 1 coordinates: [ 0.780224940000000, 0.366744420000000, 0.158920970000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.719775060000000, 0.866744420000000, 0.158920970000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.719775060000000, 0.133255580000000, 0.658920970000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.219775060000000, 0.366744420000000, 0.341079030000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.280224940000000, 0.133255580000000, 0.841079030000000 ] mass: 14.006700 reduced_to: 5 - 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symbol: O # 15 coordinates: [ 0.592096300000000, 0.240698430000000, 0.248023360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.907903700000000, 0.259301570000000, 0.748023360000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.800656620000000, 0.662259510000000, 0.303797840000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.699343380000000, 0.162259510000000, 0.303797840000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.800656620000000, 0.337740490000000, 0.803797840000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.300656620000000, 0.162259510000000, 0.196202160000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.199343380000000, 0.337740490000000, 0.696202160000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.300656620000000, 0.837740490000000, 0.696202160000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.199343380000000, 0.662259510000000, 0.196202160000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.699343380000000, 0.837740490000000, 0.803797840000000 ] mass: 28.085500 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.756104870000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.743895130000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.243895130000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.500000000000000, 0.256104870000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 28supercell: lattice: - [ 14.400388350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.655066700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.680379139999999 ] # c points: - symbol: N # 1 coordinates: [ 0.780224940000000, 0.183372210000000, 0.079460485000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.780224940000000, 0.683372210000000, 0.079460485000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: O # 48 coordinates: [ 0.407903700000000, 0.879650785000000, 0.875988320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.092096300000000, 0.129650785000000, 0.375988320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.092096300000000, 0.629650785000000, 0.375988320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.092096300000000, 0.129650785000000, 0.875988320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.092096300000000, 0.629650785000000, 0.875988320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.407903700000000, 0.120349215000000, 0.125988320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.407903700000000, 0.620349215000000, 0.125988320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.407903700000000, 0.120349215000000, 0.625988320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.407903700000000, 0.620349215000000, 0.625988320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.592096300000000, 0.120349215000000, 0.124011680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.592096300000000, 0.620349215000000, 0.124011680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.592096300000000, 0.120349215000000, 0.624011680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.592096300000000, 0.620349215000000, 0.624011680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.907903700000000, 0.129650785000000, 0.374011680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.907903700000000, 0.629650785000000, 0.374011680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.907903700000000, 0.129650785000000, 0.874011680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.907903700000000, 0.629650785000000, 0.874011680000000 ] mass: 15.999400 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.800656620000000, 0.331129755000000, 0.151898920000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.800656620000000, 0.831129755000000, 0.151898920000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.800656620000000, 0.331129755000000, 0.651898920000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.800656620000000, 0.831129755000000, 0.651898920000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.699343380000000, 0.081129755000000, 0.151898920000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.699343380000000, 0.581129755000000, 0.151898920000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.699343380000000, 0.081129755000000, 0.651898920000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.699343380000000, 0.581129755000000, 0.651898920000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.800656620000000, 0.168870245000000, 0.401898920000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.800656620000000, 0.668870245000000, 0.401898920000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.800656620000000, 0.168870245000000, 0.901898920000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.800656620000000, 0.668870245000000, 0.901898920000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.300656620000000, 0.081129755000000, 0.098101080000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.300656620000000, 0.581129755000000, 0.098101080000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.300656620000000, 0.081129755000000, 0.598101080000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.300656620000000, 0.581129755000000, 0.598101080000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.199343380000000, 0.168870245000000, 0.348101080000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.199343380000000, 0.668870245000000, 0.348101080000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.199343380000000, 0.168870245000000, 0.848101080000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.199343380000000, 0.668870245000000, 0.848101080000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.300656620000000, 0.418870245000000, 0.348101080000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.300656620000000, 0.918870245000000, 0.348101080000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.300656620000000, 0.418870245000000, 0.848101080000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.300656620000000, 0.918870245000000, 0.848101080000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.199343380000000, 0.331129755000000, 0.098101080000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.199343380000000, 0.831129755000000, 0.098101080000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.199343380000000, 0.331129755000000, 0.598101080000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.199343380000000, 0.831129755000000, 0.598101080000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.699343380000000, 0.418870245000000, 0.401898920000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.699343380000000, 0.918870245000000, 0.401898920000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.699343380000000, 0.418870245000000, 0.901898920000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.699343380000000, 0.918870245000000, 0.901898920000000 ] mass: 28.085500 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.378052435000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.000000000000000, 0.878052435000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.000000000000000, 0.378052435000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.000000000000000, 0.878052435000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.500000000000000, 0.371947565000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.500000000000000, 0.871947565000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.500000000000000, 0.371947565000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.871947565000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.121947565000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.000000000000000, 0.621947565000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.121947565000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.000000000000000, 0.621947565000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.500000000000000, 0.128052435000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.628052435000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.500000000000000, 0.128052435000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.628052435000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (N) - [ -1.910200720000000, -0.435888310000000, 0.285451390000000 ] - [ -0.584115500000000, -2.599772970000000, -0.120632400000000 ] - [ 0.252576400000000, -0.181587860000000, -2.788420450000000 ]- # 2 (N) - [ -1.910200720000000, 0.435888310000000, -0.285451390000000 ] - [ 0.584115500000000, -2.599772970000000, -0.120632400000000 ] - [ -0.252576400000000, -0.181587860000000, -2.788420450000000 ]- # 3 (N) - [ -1.910200720000000, -0.435888310000000, -0.285451390000000 ] - [ -0.584115500000000, -2.599772970000000, 0.120632400000000 ] - [ -0.252576400000000, 0.181587860000000, -2.788420450000000 ]- # 4 (N) - 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