# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b62eafa-ed3f-4193-8c26-0350768172db/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 NbAg7S6 / Pc (7) / materials id 3926](https://mdr.nims.go.jp/datasets/6acb0a8c-5caa-4fb1-9422-826e8b3bdccd) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.386465640000000, 0.000000000000000, -0.084626930000000 ] # a - [ 0.000000000000000, 7.134451700000000, 0.000000000000000 ] # b - 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symbol: Ag # 102 coordinates: [ 0.838986480000000, 0.494057705000000, 0.513572530000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 103 coordinates: [ 0.338986480000000, 0.994057705000000, 0.513572530000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 104 coordinates: [ 0.838986480000000, 0.994057705000000, 0.513572530000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 105 coordinates: [ 0.139460930000000, 0.465302485000000, 0.536061380000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.639460930000000, 0.465302485000000, 0.536061380000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.139460930000000, 0.965302485000000, 0.536061380000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 108 coordinates: [ 0.639460930000000, 0.965302485000000, 0.536061380000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 109 coordinates: [ 0.139460930000000, 0.034697515000000, 0.036061380000000 ] mass: 107.868200 reduced_to: 109 - 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[ -2.087104390000000, 0.060498630000000, 0.097288080000000 ] - [ 0.135728560000000, -2.159743260000000, -0.075846180000000 ] - [ -0.070652790000000, 0.086176720000000, -1.842143930000000 ]- # 5 (S) - [ -0.879044970000000, 0.187430880000000, 0.156970390000000 ] - [ -0.040341790000000, -1.448869190000000, -0.508462660000000 ] - [ -0.166237630000000, -0.612819410000000, -1.547268560000000 ]- # 6 (S) - [ -0.879044970000000, -0.187430880000000, 0.156970390000000 ] - [ 0.040341790000000, -1.448869190000000, 0.508462660000000 ] - [ -0.166237630000000, 0.612819410000000, -1.547268560000000 ]- # 7 (S) - [ -0.738668330000000, 0.489697130000000, -0.239279200000000 ] - [ 0.264274210000000, -2.179847270000000, 0.429472230000000 ] - [ 0.202242390000000, 0.777199230000000, -1.526928290000000 ]- # 8 (S) - [ -0.738668330000000, -0.489697130000000, -0.239279200000000 ] - [ -0.264274210000000, -2.179847270000000, -0.429472230000000 ] - [ 0.202242390000000, -0.777199230000000, -1.526928290000000 ]- # 9 (S) - [ -1.598664930000000, 0.012023650000000, 0.619561030000000 ] - [ -0.132917180000000, -1.066856940000000, 0.476095800000000 ] - [ 0.802598640000000, 0.353797780000000, -1.653830170000000 ]- # 10 (S) - [ -1.598664930000000, -0.012023650000000, 0.619561030000000 ] - [ 0.132917180000000, -1.066856940000000, -0.476095800000000 ] - [ 0.802598640000000, -0.353797780000000, -1.653830170000000 ]- # 11 (S) - [ -1.943581750000000, -0.072645100000000, -0.828103200000000 ] - [ 0.195133630000000, -0.755212000000000, -0.025589840000000 ] - [ -1.112068820000000, -0.177229360000000, -1.474179870000000 ]- # 12 (S) - [ -1.943581750000000, 0.072645100000000, -0.828103200000000 ] - [ -0.195133630000000, -0.755212000000000, 0.025589840000000 ] - [ -1.112068820000000, 0.177229360000000, -1.474179870000000 ]- # 13 (Nb) - [ 2.514497920000000, -0.662161890000000, 0.378541650000000 ] - [ -0.119092230000000, 2.463772670000000, -0.645709490000000 ] - [ 0.373103290000000, -0.448408790000000, 3.239056180000000 ]- # 14 (Nb) - [ 2.514497920000000, 0.662161890000000, 0.378541650000000 ] - [ 0.119092230000000, 2.463772670000000, 0.645709490000000 ] - [ 0.373103290000000, 0.448408790000000, 3.239056180000000 ]- # 15 (Ag) - [ 1.102210680000000, -0.008064410000000, 0.300526890000000 ] - [ -0.040392180000000, 0.919695830000000, 0.269602160000000 ] - [ 0.406584810000000, 0.039243450000000, 0.872645920000000 ]- # 16 (Ag) - [ 1.102210680000000, 0.008064410000000, 0.300526890000000 ] - [ 0.040392180000000, 0.919695830000000, -0.269602160000000 ] - [ 0.406584810000000, -0.039243450000000, 0.872645920000000 ]- # 17 (Ag) - [ 0.950323800000000, -0.052662500000000, 0.194559440000000 ] - [ 0.259138300000000, 1.292972100000000, -0.405702830000000 ] - [ -0.137729920000000, -0.322366350000000, 1.071514310000000 ]- # 18 (Ag) - [ 0.950323800000000, 0.052662500000000, 0.194559440000000 ] - [ -0.259138300000000, 1.292972100000000, 0.405702830000000 ] - [ -0.137729920000000, 0.322366350000000, 1.071514310000000 ]- # 19 (Ag) - [ 0.807079940000000, 0.048474460000000, -0.266231040000000 ] - [ -0.340177950000000, 0.983072890000000, -0.014628860000000 ] - [ -0.015591040000000, -0.172523320000000, 0.921649230000000 ]- # 20 (Ag) - [ 0.807079940000000, -0.048474460000000, -0.266231040000000 ] - [ 0.340177950000000, 0.983072890000000, 0.014628860000000 ] - [ -0.015591040000000, 0.172523320000000, 0.921649230000000 ]- # 21 (Ag) - [ 0.954705020000000, 0.051316380000000, -0.176218810000000 ] - [ -0.082535410000000, 0.809333760000000, -0.101379550000000 ] - [ -0.104621280000000, 0.031819740000000, 1.147296360000000 ]- # 22 (Ag) - [ 0.954705020000000, -0.051316380000000, -0.176218810000000 ] - [ 0.082535410000000, 0.809333760000000, 0.101379550000000 ] - [ -0.104621280000000, -0.031819740000000, 1.147296360000000 ]- # 23 (Ag) - [ 0.608551190000000, 0.105493630000000, 0.027402470000000 ] - [ 0.225346450000000, 1.060673720000000, -0.121679820000000 ] - [ 0.010023120000000, -0.415111850000000, 1.040344590000000 ]- # 24 (Ag) - [ 0.608551190000000, -0.105493630000000, 0.027402470000000 ] - [ -0.225346450000000, 1.060673720000000, 0.121679820000000 ] - [ 0.010023120000000, 0.415111850000000, 1.040344590000000 ]- # 25 (Ag) - [ 0.816401300000000, -0.085681850000000, -0.060794810000000 ] - [ -0.138814310000000, 0.790525820000000, -0.041391700000000 ] - [ -0.039630290000000, 0.005733140000000, 0.791275970000000 ]- # 26 (Ag) - [ 0.816401300000000, 0.085681850000000, -0.060794810000000 ] - [ 0.138814310000000, 0.790525820000000, 0.041391700000000 ] - [ -0.039630290000000, -0.005733140000000, 0.791275970000000 ]- # 27 (Ag) - [ 1.194190630000000, -0.141550820000000, -0.345745920000000 ] - [ -0.092612550000000, 0.868223330000000, -0.015547730000000 ] - [ -0.187416560000000, -0.117339350000000, 0.946595250000000 ]- # 28 (Ag) - [ 1.194190630000000, 0.141550820000000, -0.345745920000000 ] - [ 0.092612550000000, 0.868223330000000, 0.015547730000000 ] - [ -0.187416560000000, 0.117339350000000, 0.946595250000000 ]dielectric_constant: - [ 10.068379790000000, 0.000000000000000, -0.146914580000000 ] - 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