# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f57d2c43-94bd-4b29-ba1b-e230af92c714/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 [First-principles lattice thermal conductivity calculation for Rb2CO3 / P2_1/c (14) / materials id 4138](https://mdr.nims.go.jp/datasets/c2ec01d2-9c84-48ab-89a8-5ffe12adced3) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, -0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.885449883612462, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Rb # 93 coordinates: [ 0.379774195000000, 0.418072280000000, 0.409278875000003 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 94 coordinates: [ 0.879774195000000, 0.418072280000000, 0.409278875000003 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 95 coordinates: [ 0.379774195000000, 0.418072280000000, 0.909278875000003 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 96 coordinates: [ 0.879774195000000, 0.418072280000000, 0.909278875000003 ] mass: 85.467800 reduced_to: 93nac: born_effective_charge: - # 1 (C) - [ 2.796011948333333, -0.185447320000000, -0.805641331666667 ] - [ -0.186790440000000, 2.733705000000000, -0.771300750000000 ] - [ -0.746053751666667, -0.681805060000000, 0.432967920000000 ] - # 2 (C) - [ 2.796011948333333, 0.185447320000000, -0.805641331666667 ] - [ 0.186790440000000, 2.733705000000000, 0.771300750000000 ] - [ -0.746053751666667, 0.681805060000000, 0.432967920000000 ] - # 3 (C) - [ 2.796011948333333, -0.185447320000000, -0.805641331666667 ] - [ -0.186790440000000, 2.733705000000000, -0.771300750000000 ] - [ -0.746053751666667, -0.681805060000000, 0.432967920000000 ] - # 4 (C) - [ 2.796011948333333, 0.185447320000000, -0.805641331666667 ] - [ 0.186790440000000, 2.733705000000000, 0.771300750000000 ] - [ -0.746053751666667, 0.681805060000000, 0.432967920000000 ] - # 5 (O) - [ -2.105109971666667, -0.619264590000000, 0.187961278333333 ] - [ -0.603910670000000, -1.505736840000000, -0.078777830000000 ] - [ 0.206710908333333, -0.025310590000000, -0.874496550000000 ] - # 6 (O) - [ -2.105109971666667, 0.619264590000000, 0.187961278333333 ] - [ 0.603910670000000, -1.505736840000000, 0.078777830000000 ] - [ 0.206710908333333, 0.025310590000000, -0.874496550000000 ] - # 7 (O) - [ -2.105109971666667, -0.619264590000000, 0.187961278333333 ] - [ -0.603910670000000, -1.505736840000000, -0.078777830000000 ] - [ 0.206710908333333, -0.025310590000000, -0.874496550000000 ] - # 8 (O) - [ -2.105109971666667, 0.619264590000000, 0.187961278333333 ] - [ 0.603910670000000, -1.505736840000000, 0.078777830000000 ] - [ 0.206710908333333, 0.025310590000000, -0.874496550000000 ] - # 9 (O) - [ -2.087489161666667, 0.458006380000000, 0.546328678333333 ] - [ 0.449222280000000, -1.368416070000000, -0.348342170000000 ] - [ 0.478993068333333, -0.280526910000000, -1.012576050000000 ] - # 10 (O) - [ -2.087489161666667, -0.458006380000000, 0.546328678333333 ] - [ -0.449222280000000, -1.368416070000000, 0.348342170000000 ] - [ 0.478993068333333, 0.280526910000000, -1.012576050000000 ] - # 11 (O) - [ -2.087489161666667, 0.458006380000000, 0.546328678333333 ] - [ 0.449222280000000, -1.368416070000000, -0.348342170000000 ] - [ 0.478993068333333, -0.280526910000000, -1.012576050000000 ] - # 12 (O) - [ -2.087489161666667, -0.458006380000000, 0.546328678333333 ] - [ -0.449222280000000, -1.368416070000000, 0.348342170000000 ] - [ 0.478993068333333, 0.280526910000000, -1.012576050000000 ] - # 13 (O) - [ -1.164733411666667, 0.000397920000000, 0.102898728333333 ] - [ 0.027659360000000, -2.381133720000000, 0.408585840000000 ] - [ 0.094457158333333, 0.365139560000000, -0.976301920000000 ] - # 14 (O) - [ -1.164733411666667, -0.000397920000000, 0.102898728333333 ] - [ -0.027659360000000, -2.381133720000000, -0.408585840000000 ] - [ 0.094457158333333, -0.365139560000000, -0.976301920000000 ] - # 15 (O) - [ -1.164733411666667, 0.000397920000000, 0.102898728333333 ] - [ 0.027659360000000, -2.381133720000000, 0.408585840000000 ] - [ 0.094457158333333, 0.365139560000000, -0.976301920000000 ] - # 16 (O) - [ -1.164733411666667, -0.000397920000000, 0.102898728333333 ] - [ -0.027659360000000, -2.381133720000000, -0.408585840000000 ] - [ 0.094457158333333, -0.365139560000000, -0.976301920000000 ] - # 17 (Rb) - [ 1.291906928333333, 0.052017520000000, -0.043891451666667 ] - [ 0.053887920000000, 1.283325070000000, 0.019534360000000 ] - [ -0.061964481666667, 0.039751190000000, 1.345400690000000 ] - # 18 (Rb) - [ 1.291906928333333, -0.052017520000000, -0.043891451666667 ] - [ -0.053887920000000, 1.283325070000000, -0.019534360000000 ] - [ -0.061964481666667, -0.039751190000000, 1.345400690000000 ] - # 19 (Rb) - [ 1.291906928333333, 0.052017520000000, -0.043891451666667 ] - [ 0.053887920000000, 1.283325070000000, 0.019534360000000 ] - [ -0.061964481666667, 0.039751190000000, 1.345400690000000 ] - # 20 (Rb) - [ 1.291906928333333, -0.052017520000000, -0.043891451666667 ] - [ -0.053887920000000, 1.283325070000000, -0.019534360000000 ] - [ -0.061964481666667, -0.039751190000000, 1.345400690000000 ] - # 21 (Rb) - [ 1.269413668333333, -0.000960270000000, 0.012344098333333 ] - [ 0.006536520000000, 1.238256560000000, -0.038333400000000 ] - [ 0.027857098333333, -0.093938950000000, 1.085005910000000 ] - # 22 (Rb) - [ 1.269413668333333, 0.000960270000000, 0.012344098333333 ] - [ -0.006536520000000, 1.238256560000000, 0.038333400000000 ] - [ 0.027857098333333, 0.093938950000000, 1.085005910000000 ] - # 23 (Rb) - [ 1.269413668333333, -0.000960270000000, 0.012344098333333 ] - [ 0.006536520000000, 1.238256560000000, -0.038333400000000 ] - [ 0.027857098333333, -0.093938950000000, 1.085005910000000 ] - # 24 (Rb) - [ 1.269413668333333, 0.000960270000000, 0.012344098333333 ] - [ -0.006536520000000, 1.238256560000000, 0.038333400000000 ] - [ 0.027857098333333, 0.093938950000000, 1.085005910000000 ] dielectric_constant: - [ 2.556807590000000, 0.000000000000000, -0.095199670000000 ] - [ 0.000000000000000, 2.541232690000000, 0.000000000000000 ] - [ -0.095200720000000, 0.000000000000000, 2.237514460000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0203819013267650, -0.0173523070514978, -0.0135453142561019 ] - [ 0.0125101142658118, -0.0265251540241707, 0.0063176930164699 ] - [ -0.0256799652633367, -0.0152441307604743, -0.0028558468851430 ] - [ 0.0089495326892964, 0.0156747566360597, 0.0239626348518588 ] - [ 0.0299643924492890, -0.0013177304943999, 0.0006314835620331 ] - [ 0.0091783205197804, -0.0105810477523591, 0.0265292265416554 ] - [ -0.0086741409371115, -0.0264562833913145, -0.0111724817351198 ] - 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