# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a208ae1b-1e89-43ba-9b96-90fd6a0fe13f/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 Ge(PbS2)2 / P2_1/c (14) / materials id 560370](https://mdr.nims.go.jp/datasets/5e93a618-1c03-4b65-8cfe-11443792c55c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.846863300000000, 0.000000000000000, -0.092858390000000 ] # a - [ 0.000000000000000, 9.173890090000000, 0.000000000000000 ] # b - 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symbol: S # 25 coordinates: [ 0.924769290000000, 0.365957410000000, 0.554016170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.781392890000000, 0.094650560000000, 0.709487710000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.251862120000000, 0.513512110000000, 0.125471990000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.075230710000000, 0.865957410000000, 0.945983830000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 15.693726600000000, 0.000000000000000, -0.185716780000000 ] # a - [ 0.000000000000000, 18.347780180000001, 0.000000000000000 ] # b - [ -4.404865790000000, 0.000000000000000, 9.838030829999999 ] # c points: - symbol: Ge # 1 coordinates: [ 0.357651060000000, 0.094451420000000, 0.505515340000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.857651060000000, 0.094451420000000, 0.505515340000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.357651060000000, 0.594451420000000, 0.505515340000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: S # 103 coordinates: [ 0.390696445000000, 0.547325280000000, 0.709487710000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.890696445000000, 0.547325280000000, 0.709487710000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.125931060000000, 0.256756055000000, 0.125471990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.625931060000000, 0.256756055000000, 0.125471990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.125931060000000, 0.756756055000000, 0.125471990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.625931060000000, 0.756756055000000, 0.125471990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.037615355000000, 0.432978705000000, 0.945983830000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.537615355000000, 0.432978705000000, 0.945983830000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.037615355000000, 0.932978705000000, 0.945983830000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.537615355000000, 0.932978705000000, 0.945983830000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ge) - [ 2.220818980000000, -0.512221960000000, 0.010580350000000 ] - [ -0.508935070000000, 2.906651650000000, -0.682726050000000 ] - [ -0.027323480000000, -0.111898470000000, 3.258429250000000 ]- # 2 (Ge) - [ 2.220818980000000, 0.512221960000000, 0.010580350000000 ] - [ 0.508935070000000, 2.906651650000000, 0.682726050000000 ] - [ -0.027323480000000, 0.111898470000000, 3.258429250000000 ]- # 3 (Ge) - [ 2.220818980000000, -0.512221960000000, 0.010580350000000 ] - [ -0.508935070000000, 2.906651650000000, -0.682726050000000 ] - [ -0.027323480000000, -0.111898470000000, 3.258429250000000 ]- # 4 (Ge) - [ 2.220818980000000, 0.512221960000000, 0.010580350000000 ] - [ 0.508935070000000, 2.906651650000000, 0.682726050000000 ] - [ -0.027323480000000, 0.111898470000000, 3.258429250000000 ]- # 5 (Pb) - [ 3.784685980000000, -0.164738900000000, -0.133031910000000 ] - [ -0.410934490000000, 3.114224490000000, -0.435542190000000 ] - [ 0.139373380000000, -0.412798900000000, 4.204719580000000 ]- # 6 (Pb) - [ 3.838647900000000, 0.509716450000000, -0.060903480000000 ] - [ 0.845230840000000, 3.395755930000000, 0.571468600000000 ] - [ -0.383139950000000, 0.333706960000000, 3.720168270000000 ]- # 7 (Pb) - [ 3.838647900000000, -0.509716450000000, -0.060903480000000 ] - [ -0.845230840000000, 3.395755930000000, -0.571468600000000 ] - [ -0.383139950000000, -0.333706960000000, 3.720168270000000 ]- # 8 (Pb) - [ 3.838647900000000, 0.509716450000000, -0.060903480000000 ] - [ 0.845230840000000, 3.395755930000000, 0.571468600000000 ] - [ -0.383139950000000, 0.333706960000000, 3.720168270000000 ]- # 9 (Pb) - [ 3.784685980000000, -0.164738900000000, -0.133031910000000 ] - [ -0.410934490000000, 3.114224490000000, -0.435542190000000 ] - [ 0.139373380000000, -0.412798900000000, 4.204719580000000 ]- # 10 (Pb) - [ 3.784685980000000, 0.164738900000000, -0.133031910000000 ] - [ 0.410934490000000, 3.114224490000000, 0.435542190000000 ] - [ 0.139373380000000, 0.412798900000000, 4.204719580000000 ]- # 11 (Pb) - [ 3.784685980000000, 0.164738900000000, -0.133031910000000 ] - [ 0.410934490000000, 3.114224490000000, 0.435542190000000 ] - [ 0.139373380000000, 0.412798900000000, 4.204719580000000 ]- # 12 (Pb) - [ 3.838647900000000, -0.509716450000000, -0.060903480000000 ] - [ -0.845230840000000, 3.395755930000000, -0.571468600000000 ] - [ -0.383139950000000, -0.333706960000000, 3.720168270000000 ]- # 13 (S) - [ -2.931725890000000, -0.075029530000000, 0.125226570000000 ] - [ -0.070801400000000, -2.607496560000000, 0.454850820000000 ] - [ 0.015023370000000, -0.037118640000000, -2.007406930000000 ]- # 14 (S) - [ -1.984878680000000, -0.435153810000000, 0.760063300000000 ] - [ -0.458578380000000, -3.021919740000000, 0.378902200000000 ] - [ 0.604100560000000, 0.563904380000000, -2.726410010000000 ]- # 15 (S) - [ -2.733720650000000, 0.028163410000000, -0.388770260000000 ] - [ -0.213127120000000, -1.769475710000000, -0.158341390000000 ] - [ -0.171621680000000, 0.104834260000000, -2.930160100000000 ]- # 16 (S) - [ -2.193827630000000, 0.224651250000000, -0.313164580000000 ] - [ 0.259867610000000, -2.017740050000000, 0.102839960000000 ] - [ -0.176412200000000, -0.352909570000000, -3.519340040000000 ]- # 17 (S) - [ -2.931725890000000, 0.075029530000000, 0.125226570000000 ] - [ 0.070801400000000, -2.607496560000000, -0.454850820000000 ] - [ 0.015023370000000, 0.037118640000000, -2.007406930000000 ]- # 18 (S) - [ -2.931725890000000, -0.075029530000000, 0.125226570000000 ] - [ -0.070801400000000, -2.607496560000000, 0.454850820000000 ] - [ 0.015023370000000, -0.037118640000000, -2.007406930000000 ]- # 19 (S) - [ -1.984878680000000, 0.435153810000000, 0.760063300000000 ] - [ 0.458578380000000, -3.021919740000000, -0.378902200000000 ] - [ 0.604100560000000, -0.563904380000000, -2.726410010000000 ]- # 20 (S) - [ -2.931725890000000, 0.075029530000000, 0.125226570000000 ] - [ 0.070801400000000, -2.607496560000000, -0.454850820000000 ] - [ 0.015023370000000, 0.037118640000000, -2.007406930000000 ]- # 21 (S) - [ -2.733720650000000, -0.028163410000000, -0.388770260000000 ] - [ 0.213127120000000, -1.769475710000000, 0.158341390000000 ] - [ -0.171621680000000, -0.104834260000000, -2.930160100000000 ]- # 22 (S) - [ -2.733720650000000, 0.028163410000000, -0.388770260000000 ] - [ -0.213127120000000, -1.769475710000000, -0.158341390000000 ] - [ -0.171621680000000, 0.104834260000000, -2.930160100000000 ]- # 23 (S) - [ -1.984878680000000, 0.435153810000000, 0.760063300000000 ] - [ 0.458578380000000, -3.021919740000000, -0.378902200000000 ] - [ 0.604100560000000, -0.563904380000000, -2.726410010000000 ]- # 24 (S) - [ -2.193827630000000, -0.224651250000000, -0.313164580000000 ] - [ -0.259867610000000, -2.017740050000000, -0.102839960000000 ] - [ -0.176412200000000, 0.352909570000000, -3.519340040000000 ]- # 25 (S) - [ -2.193827630000000, -0.224651250000000, -0.313164580000000 ] - [ -0.259867610000000, -2.017740050000000, -0.102839960000000 ] - [ -0.176412200000000, 0.352909570000000, -3.519340040000000 ]- # 26 (S) - [ -1.984878680000000, -0.435153810000000, 0.760063300000000 ] - [ -0.458578380000000, -3.021919740000000, 0.378902200000000 ] - [ 0.604100560000000, 0.563904380000000, -2.726410010000000 ]- # 27 (S) - [ -2.733720650000000, -0.028163410000000, -0.388770260000000 ] - [ 0.213127120000000, -1.769475710000000, 0.158341390000000 ] - [ -0.171621680000000, -0.104834260000000, -2.930160100000000 ]- # 28 (S) - [ -2.193827630000000, 0.224651250000000, -0.313164580000000 ] - [ 0.259867610000000, -2.017740050000000, 0.102839960000000 ] - [ -0.176412200000000, -0.352909570000000, -3.519340040000000 ]dielectric_constant: - [ 8.721393730000001, 0.000000000000000, -0.081059490000000 ] - [ 0.000000000000000, 8.199867200000000, 0.000000000000000 ] - [ -0.081056030000000, 0.000000000000000, 9.759315350000000 ]displacements:- atom: 1 displacement: [ 0.0099992998767199, 0.0000000000000000, -0.0001183299430843 ] forces: - 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