# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/de80dcdf-d325-4d82-88ef-a022bd8c6c33/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 Cd(PO3)2 / Pbca (61) / materials id 4659](https://mdr.nims.go.jp/datasets/423b9abe-c82c-4938-b08f-a273a50428c7) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"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, 1 ]primitive_cell: lattice: - [ 7.046515229999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Cd # 143 coordinates: [ 0.024887405000003, 0.992206910000001, 0.706227910000002 ] mass: 112.411000 reduced_to: 143 - symbol: Cd # 144 coordinates: [ 0.524887405000003, 0.992206910000001, 0.706227910000002 ] mass: 112.411000 reduced_to: 143nac: born_effective_charge: - # 1 (O) - [ -1.067750692222222, 0.025555180000000, -0.714734440000000 ] - [ 0.097361960000000, -1.062483670000000, -0.082327650000000 ] - [ -0.492650370000000, -0.061139350000000, -3.173855641111111 ] - # 2 (O) - [ -1.067750692222222, -0.025555180000000, 0.714734440000000 ] - [ -0.097361960000000, -1.062483670000000, -0.082327650000000 ] - [ 0.492650370000000, -0.061139350000000, -3.173855641111111 ] - # 3 (O) - [ -1.067750692222222, -0.025555180000000, -0.714734440000000 ] - [ -0.097361960000000, -1.062483670000000, 0.082327650000000 ] - [ -0.492650370000000, 0.061139350000000, -3.173855641111111 ] - # 4 (O) - [ -1.067750692222222, 0.025555180000000, 0.714734440000000 ] - [ 0.097361960000000, -1.062483670000000, 0.082327650000000 ] - [ 0.492650370000000, 0.061139350000000, -3.173855641111111 ] - # 5 (O) - [ -1.067750692222222, 0.025555180000000, -0.714734440000000 ] - [ 0.097361960000000, -1.062483670000000, -0.082327650000000 ] - [ -0.492650370000000, -0.061139350000000, -3.173855641111111 ] - # 6 (O) - [ -1.067750692222222, -0.025555180000000, 0.714734440000000 ] - [ -0.097361960000000, -1.062483670000000, -0.082327650000000 ] - [ 0.492650370000000, -0.061139350000000, -3.173855641111111 ] - # 7 (O) - [ -1.067750692222222, -0.025555180000000, -0.714734440000000 ] - [ -0.097361960000000, -1.062483670000000, 0.082327650000000 ] - [ -0.492650370000000, 0.061139350000000, -3.173855641111111 ] - # 8 (O) - [ -1.067750692222222, 0.025555180000000, 0.714734440000000 ] - [ 0.097361960000000, -1.062483670000000, 0.082327650000000 ] - [ 0.492650370000000, 0.061139350000000, -3.173855641111111 ] - # 9 (O) - [ -3.072679032222222, -0.690799370000000, 0.042908630000000 ] - [ -0.510763650000000, -1.206450720000000, 0.042937040000000 ] - [ 0.014731160000000, 0.069852220000000, -0.940229511111111 ] - # 10 (O) - [ -3.072679032222222, 0.690799370000000, -0.042908630000000 ] - [ 0.510763650000000, -1.206450720000000, 0.042937040000000 ] - [ -0.014731160000000, 0.069852220000000, -0.940229511111111 ] - # 11 (O) - [ -3.072679032222222, 0.690799370000000, 0.042908630000000 ] - [ 0.510763650000000, -1.206450720000000, -0.042937040000000 ] - [ 0.014731160000000, -0.069852220000000, -0.940229511111111 ] - # 12 (O) - [ -3.072679032222222, -0.690799370000000, -0.042908630000000 ] - [ -0.510763650000000, -1.206450720000000, -0.042937040000000 ] - [ -0.014731160000000, -0.069852220000000, -0.940229511111111 ] - # 13 (O) - [ -3.072679032222222, -0.690799370000000, 0.042908630000000 ] - [ -0.510763650000000, -1.206450720000000, 0.042937040000000 ] - [ 0.014731160000000, 0.069852220000000, -0.940229511111111 ] - # 14 (O) - [ -3.072679032222222, 0.690799370000000, -0.042908630000000 ] - [ 0.510763650000000, -1.206450720000000, 0.042937040000000 ] - [ -0.014731160000000, 0.069852220000000, -0.940229511111111 ] - # 15 (O) - [ -3.072679032222222, 0.690799370000000, 0.042908630000000 ] - [ 0.510763650000000, -1.206450720000000, -0.042937040000000 ] - [ 0.014731160000000, -0.069852220000000, -0.940229511111111 ] - # 16 (O) - [ -3.072679032222222, -0.690799370000000, -0.042908630000000 ] - [ -0.510763650000000, -1.206450720000000, -0.042937040000000 ] - [ -0.014731160000000, -0.069852220000000, -0.940229511111111 ] - # 17 (O) - [ -1.100876972222222, 0.000046810000000, 0.046129040000000 ] - [ 0.057656570000000, -1.886855310000000, 0.179572210000000 ] - [ 0.005947440000000, 0.501650190000000, -1.189039621111111 ] - # 18 (O) - [ -1.500286162222222, -0.279260320000000, -0.193751100000000 ] - [ -0.231860570000000, -1.628733230000000, -0.765489170000000 ] - [ -0.084470770000000, -0.709444320000000, -1.839343351111111 ] - # 19 (O) - [ -1.100876972222222, -0.000046810000000, -0.046129040000000 ] - [ -0.057656570000000, -1.886855310000000, 0.179572210000000 ] - [ -0.005947440000000, 0.501650190000000, -1.189039621111111 ] - # 20 (O) - [ -1.100876972222222, 0.000046810000000, -0.046129040000000 ] - [ 0.057656570000000, -1.886855310000000, -0.179572210000000 ] - [ -0.005947440000000, -0.501650190000000, -1.189039621111111 ] - # 21 (O) - [ -1.100876972222222, 0.000046810000000, 0.046129040000000 ] - [ 0.057656570000000, -1.886855310000000, 0.179572210000000 ] - [ 0.005947440000000, 0.501650190000000, -1.189039621111111 ] - # 22 (O) - [ -1.100876972222222, -0.000046810000000, -0.046129040000000 ] - [ -0.057656570000000, -1.886855310000000, 0.179572210000000 ] - [ -0.005947440000000, 0.501650190000000, -1.189039621111111 ] - # 23 (O) - [ -1.100876972222222, -0.000046810000000, 0.046129040000000 ] - [ -0.057656570000000, -1.886855310000000, -0.179572210000000 ] - [ 0.005947440000000, -0.501650190000000, -1.189039621111111 ] - # 24 (O) - [ -1.100876972222222, 0.000046810000000, -0.046129040000000 ] - [ 0.057656570000000, -1.886855310000000, -0.179572210000000 ] - [ -0.005947440000000, -0.501650190000000, -1.189039621111111 ] - # 25 (O) - [ -1.640046902222222, 0.510641770000000, -0.116926760000000 ] - [ 0.605945510000000, -1.516144800000000, 0.194696690000000 ] - [ -0.312226840000000, 0.437089170000000, -1.252973511111111 ] - # 26 (O) - [ -1.640046902222222, -0.510641770000000, 0.116926760000000 ] - [ -0.605945510000000, -1.516144800000000, 0.194696690000000 ] - [ 0.312226840000000, 0.437089170000000, -1.252973511111111 ] - # 27 (O) - [ -1.640046902222222, -0.510641770000000, -0.116926760000000 ] - [ -0.605945510000000, -1.516144800000000, -0.194696690000000 ] - [ -0.312226840000000, -0.437089170000000, -1.252973511111111 ] - # 28 (O) - [ -1.640046902222222, 0.510641770000000, 0.116926760000000 ] - [ 0.605945510000000, -1.516144800000000, -0.194696690000000 ] - [ 0.312226840000000, -0.437089170000000, -1.252973511111111 ] - # 29 (O) - [ -1.640046902222222, 0.510641770000000, -0.116926760000000 ] - [ 0.605945510000000, -1.516144800000000, 0.194696690000000 ] - [ -0.312226840000000, 0.437089170000000, -1.252973511111111 ] - # 30 (O) - [ -1.640046902222222, -0.510641770000000, 0.116926760000000 ] - [ -0.605945510000000, -1.516144800000000, 0.194696690000000 ] - [ 0.312226840000000, 0.437089170000000, -1.252973511111111 ] - # 31 (O) - [ -1.640046902222222, -0.510641770000000, -0.116926760000000 ] - [ -0.605945510000000, -1.516144800000000, -0.194696690000000 ] - [ -0.312226840000000, -0.437089170000000, -1.252973511111111 ] - # 32 (O) - [ -1.640046902222222, 0.510641770000000, 0.116926760000000 ] - [ 0.605945510000000, -1.516144800000000, -0.194696690000000 ] - [ 0.312226840000000, -0.437089170000000, -1.252973511111111 ] - # 33 (O) - [ -1.426571952222222, 0.077959020000000, 0.022140290000000 ] - [ 0.284043030000000, -1.683468730000000, -0.743795430000000 ] - [ 0.095422220000000, -0.705931200000000, -1.658361931111111 ] - # 34 (O) - [ -1.426571952222222, -0.077959020000000, -0.022140290000000 ] - [ -0.284043030000000, -1.683468730000000, -0.743795430000000 ] - [ -0.095422220000000, -0.705931200000000, -1.658361931111111 ] - # 35 (O) - [ -1.426571952222222, -0.077959020000000, 0.022140290000000 ] - [ -0.284043030000000, -1.683468730000000, 0.743795430000000 ] - [ 0.095422220000000, 0.705931200000000, -1.658361931111111 ] - # 36 (O) - [ -1.426571952222222, 0.077959020000000, -0.022140290000000 ] - [ 0.284043030000000, -1.683468730000000, 0.743795430000000 ] - [ -0.095422220000000, 0.705931200000000, -1.658361931111111 ] - # 37 (O) - [ -1.426571952222222, 0.077959020000000, 0.022140290000000 ] - [ 0.284043030000000, -1.683468730000000, -0.743795430000000 ] - [ 0.095422220000000, -0.705931200000000, -1.658361931111111 ] - # 38 (O) - [ -1.426571952222222, -0.077959020000000, -0.022140290000000 ] - [ -0.284043030000000, -1.683468730000000, -0.743795430000000 ] - [ -0.095422220000000, -0.705931200000000, -1.658361931111111 ] - # 39 (O) - [ -1.426571952222222, -0.077959020000000, 0.022140290000000 ] - [ -0.284043030000000, -1.683468730000000, 0.743795430000000 ] - [ 0.095422220000000, 0.705931200000000, -1.658361931111111 ] - # 40 (O) - [ -1.426571952222222, 0.077959020000000, -0.022140290000000 ] - [ 0.284043030000000, -1.683468730000000, 0.743795430000000 ] - [ -0.095422220000000, 0.705931200000000, -1.658361931111111 ] - # 41 (O) - [ -1.500286162222222, -0.279260320000000, 0.193751100000000 ] - [ -0.231860570000000, -1.628733230000000, 0.765489170000000 ] - [ 0.084470770000000, 0.709444320000000, -1.839343351111111 ] - # 42 (O) - [ -1.500286162222222, 0.279260320000000, -0.193751100000000 ] - [ 0.231860570000000, -1.628733230000000, 0.765489170000000 ] - [ -0.084470770000000, 0.709444320000000, -1.839343351111111 ] - # 43 (O) - [ -1.500286162222222, 0.279260320000000, 0.193751100000000 ] - [ 0.231860570000000, -1.628733230000000, -0.765489170000000 ] - [ 0.084470770000000, -0.709444320000000, -1.839343351111111 ] - # 44 (O) - [ -1.500286162222222, -0.279260320000000, -0.193751100000000 ] - [ -0.231860570000000, -1.628733230000000, -0.765489170000000 ] - [ -0.084470770000000, -0.709444320000000, -1.839343351111111 ] - # 45 (O) - [ -1.500286162222222, -0.279260320000000, 0.193751100000000 ] - [ -0.231860570000000, -1.628733230000000, 0.765489170000000 ] - [ 0.084470770000000, 0.709444320000000, -1.839343351111111 ] - # 46 (O) - [ -1.500286162222222, 0.279260320000000, -0.193751100000000 ] - [ 0.231860570000000, -1.628733230000000, 0.765489170000000 ] - [ -0.084470770000000, 0.709444320000000, -1.839343351111111 ] - # 47 (O) - [ -1.500286162222222, 0.279260320000000, 0.193751100000000 ] - [ 0.231860570000000, -1.628733230000000, -0.765489170000000 ] - [ 0.084470770000000, -0.709444320000000, -1.839343351111111 ] - # 48 (O) - [ -1.100876972222222, -0.000046810000000, 0.046129040000000 ] - [ -0.057656570000000, -1.886855310000000, -0.179572210000000 ] - [ 0.005947440000000, -0.501650190000000, -1.189039621111111 ] - # 49 (P) - [ 3.707519147777778, 0.283987040000000, 0.000414640000000 ] - [ 0.240965490000000, 3.200319620000001, 0.640971700000000 ] - [ -0.054382520000000, -0.256762700000000, 3.833651008888889 ] - # 50 (P) - [ 3.707519147777778, -0.283987040000000, -0.000414640000000 ] - [ -0.240965490000000, 3.200319620000001, 0.640971700000000 ] - [ 0.054382520000000, -0.256762700000000, 3.833651008888889 ] - # 51 (P) - [ 3.707519147777778, -0.283987040000000, 0.000414640000000 ] - [ -0.240965490000000, 3.200319620000001, -0.640971700000000 ] - [ -0.054382520000000, 0.256762700000000, 3.833651008888889 ] - # 52 (P) - [ 3.707519147777778, 0.283987040000000, -0.000414640000000 ] - [ 0.240965490000000, 3.200319620000001, -0.640971700000000 ] - [ 0.054382520000000, 0.256762700000000, 3.833651008888889 ] - # 53 (P) - [ 3.707519147777778, 0.283987040000000, 0.000414640000000 ] - [ 0.240965490000000, 3.200319620000001, 0.640971700000000 ] - [ -0.054382520000000, -0.256762700000000, 3.833651008888889 ] - # 54 (P) - [ 3.707519147777778, -0.283987040000000, -0.000414640000000 ] - [ -0.240965490000000, 3.200319620000001, 0.640971700000000 ] - [ 0.054382520000000, -0.256762700000000, 3.833651008888889 ] - # 55 (P) - [ 3.707519147777778, -0.283987040000000, 0.000414640000000 ] - [ -0.240965490000000, 3.200319620000001, -0.640971700000000 ] - [ -0.054382520000000, 0.256762700000000, 3.833651008888889 ] - # 56 (P) - [ 3.707519147777778, 0.283987040000000, -0.000414640000000 ] - [ 0.240965490000000, 3.200319620000001, -0.640971700000000 ] - [ 0.054382520000000, 0.256762700000000, 3.833651008888889 ] - # 57 (P) - [ 3.575575267777779, 0.591004570000000, 0.227343110000000 ] - [ -0.439788400000000, 3.109798420000000, -0.503635920000000 ] - [ 0.081700530000000, 0.202784210000000, 3.881614628888890 ] - # 58 (P) - [ 3.575575267777779, -0.591004570000000, -0.227343110000000 ] - [ 0.439788400000000, 3.109798420000000, -0.503635920000000 ] - [ -0.081700530000000, 0.202784210000000, 3.881614628888890 ] - # 59 (P) - [ 3.575575267777779, -0.591004570000000, 0.227343110000000 ] - [ 0.439788400000000, 3.109798420000000, 0.503635920000000 ] - [ 0.081700530000000, -0.202784210000000, 3.881614628888890 ] - # 60 (P) - [ 3.575575267777779, 0.591004570000000, -0.227343110000000 ] - [ -0.439788400000000, 3.109798420000000, 0.503635920000000 ] - [ -0.081700530000000, -0.202784210000000, 3.881614628888890 ] - # 61 (P) - [ 3.575575267777779, 0.591004570000000, 0.227343110000000 ] - [ -0.439788400000000, 3.109798420000000, -0.503635920000000 ] - [ 0.081700530000000, 0.202784210000000, 3.881614628888890 ] - # 62 (P) - [ 3.575575267777779, -0.591004570000000, -0.227343110000000 ] - [ 0.439788400000000, 3.109798420000000, -0.503635920000000 ] - [ -0.081700530000000, 0.202784210000000, 3.881614628888890 ] - # 63 (P) - [ 3.575575267777779, -0.591004570000000, 0.227343110000000 ] - [ 0.439788400000000, 3.109798420000000, 0.503635920000000 ] - [ 0.081700530000000, -0.202784210000000, 3.881614628888890 ] - # 64 (P) - [ 3.575575267777779, 0.591004570000000, -0.227343110000000 ] - [ -0.439788400000000, 3.109798420000000, 0.503635920000000 ] - [ -0.081700530000000, -0.202784210000000, 3.881614628888890 ] - # 65 (Cd) - [ 2.525117297777778, 0.151774570000000, -0.112666420000000 ] - [ 0.097650900000000, 2.674018420000000, 0.076932380000000 ] - [ 0.027689460000000, -0.008948410000000, 2.338537928888890 ] - # 66 (Cd) - [ 2.525117297777778, -0.151774570000000, 0.112666420000000 ] - [ -0.097650900000000, 2.674018420000000, 0.076932380000000 ] - [ -0.027689460000000, -0.008948410000000, 2.338537928888890 ] - # 67 (Cd) - [ 2.525117297777778, -0.151774570000000, -0.112666420000000 ] - [ -0.097650900000000, 2.674018420000000, -0.076932380000000 ] - [ 0.027689460000000, 0.008948410000000, 2.338537928888890 ] - # 68 (Cd) - [ 2.525117297777778, 0.151774570000000, 0.112666420000000 ] - [ 0.097650900000000, 2.674018420000000, -0.076932380000000 ] - [ -0.027689460000000, 0.008948410000000, 2.338537928888890 ] - # 69 (Cd) - [ 2.525117297777778, 0.151774570000000, -0.112666420000000 ] - [ 0.097650900000000, 2.674018420000000, 0.076932380000000 ] - [ 0.027689460000000, -0.008948410000000, 2.338537928888890 ] - # 70 (Cd) - [ 2.525117297777778, -0.151774570000000, 0.112666420000000 ] - [ -0.097650900000000, 2.674018420000000, 0.076932380000000 ] - [ -0.027689460000000, -0.008948410000000, 2.338537928888890 ] - # 71 (Cd) - [ 2.525117297777778, -0.151774570000000, -0.112666420000000 ] - [ -0.097650900000000, 2.674018420000000, -0.076932380000000 ] - [ 0.027689460000000, 0.008948410000000, 2.338537928888890 ] - # 72 (Cd) - [ 2.525117297777778, 0.151774570000000, 0.112666420000000 ] - [ 0.097650900000000, 2.674018420000000, -0.076932380000000 ] - [ -0.027689460000000, 0.008948410000000, 2.338537928888890 ] dielectric_constant: - [ 2.886668910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.820631110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.906807340000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0119540100125976, -0.0090482840556199, -0.0259851919420952 ] - [ -0.0058129364478921, 0.0254237859232932, 0.0148270320421630 ] - [ -0.0262502919936923, 0.0037660057576394, 0.0140263812467551 ] - [ 0.0162065484309940, 0.0201633661267216, 0.0151916573945577 ] - [ -0.0157173484050044, -0.0166645049545758, -0.0193716089609156 ] - [ 0.0102377588633985, 0.0124267250024272, -0.0253133324390321 ] - [ 0.0021260603732646, 0.0292823790348308, 0.0061662099664006 ] - [ -0.0114041181310463, 0.0277473113000729, -0.0001811222514971 ] - [ 0.0283133304920495, -0.0086890007467914, -0.0047808558303129 ] - [ 0.0102716882636559, -0.0154810560938410, -0.0235548152706325 ] - [ -0.0110180757283853, -0.0140783843976450, -0.0240915151037811 ] - [ -0.0111111342818172, 0.0140396784937961, 0.0240713548177552 ] - [ 0.0185386562909342, -0.0229367789543586, -0.0054974898022185 ] - [ 0.0299748201103075, 0.0000819055104639, -0.0012261528624371 ] - [ -0.0069235717471347, -0.0044187781823106, -0.0288537441875021 ] - [ -0.0049485724787178, -0.0246264162026425, -0.0164027819420092 ] - [ -0.0230452414601719, 0.0174992955127914, -0.0079177965747026 ] - [ -0.0098755394657521, -0.0137040880965470, 0.0247925732771419 ] - [ 0.0228230182363532, -0.0063282912994716, -0.0184136516696749 ] - [ 0.0253308229880748, 0.0158989862385444, -0.0023604328699201 ] - [ -0.0094780835766555, 0.0212324436060600, 0.0189565099696494 ] - [ 0.0160869574018976, 0.0231830192860127, 0.0101861385389113 ] - [ 0.0051833951769707, -0.0232515726796516, -0.0182344942996025 ] - [ 0.0038290756982851, 0.0286896077535300, 0.0078895238288121 ] - [ 0.0246023389274011, 0.0117655131902807, -0.0125019046017242 ] - [ -0.0081753211870030, -0.0271723871122140, -0.0097378386777215 ] - [ -0.0150000138610890, 0.0096098165454513, -0.0241381650116554 ] - [ 0.0090466262331754, -0.0219119721929424, 0.0183854297859185 ] - [ -0.0006375784365441, 0.0073314061913716, 0.0290833969301107 ] - [ 0.0171822448077667, -0.0036832152987235, 0.0243146949071796 ] - [ -0.0200020843187592, 0.0200768193245482, 0.0098406274553351 ] - [ -0.0186860234559872, -0.0199695580262474, -0.0123308263972304 ] - [ 0.0231883991005350, 0.0184058243777867, -0.0048501315578429 ] - [ 0.0071288555173187, -0.0288308585496519, -0.0042380436882075 ] - [ 0.0283599906546762, -0.0097536074307359, 0.0007603105640284 ] - [ -0.0076352094580741, -0.0172999160029838, -0.0232898364704659 ] - [ 0.0032974244757167, 0.0231121330174826, 0.0188402839471473 ] - [ -0.0171366358066399, 0.0109879757381668, -0.0220363359569608 ] - [ 0.0283836144939730, -0.0097136896384228, 0.0001210861921225 ] - [ -0.0261381879034011, -0.0122366433302615, 0.0081889982985993 ] - [ -0.0176720775741401, 0.0213505841591931, -0.0114826055525211 ] - [ -0.0247076887361806, -0.0135621055422458, -0.0102761573838182 ] - [ -0.0046053992098796, -0.0232261662918137, -0.0184210612480024 ] - [ -0.0009780003998956, -0.0059552174881105, -0.0293867129820112 ] - [ -0.0245480079683545, 0.0158336554213889, -0.0068330564743988 ] - [ 0.0174000224999252, -0.0230506375454535, -0.0081183326952168 ] - [ -0.0219475698775018, -0.0111085618862331, 0.0171727699947301 ] - [ 0.0096790457891996, 0.0106238350993195, 0.0263334426232698 ] - 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