# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/47d0c12a-ea37-48b1-9970-86a2a1124a25/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 RbAgO / I4/mmm (139) / materials id 8603](https://mdr.nims.go.jp/datasets/ab125ee2-227c-465b-b6ec-595ed9d65b72) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.989597694999999, 4.989597694999999, 2.907338250000000 ] # a - [ 4.989597694999999, -4.989597694999999, 2.907338250000000 ] # b - [ 4.989597694999999, 4.989597694999999, -2.907338250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.288587292783233, 0.288587292783233 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.711412707216767, 0.000000000000000, 0.711412707216767 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.288587292783233, 0.000000000000000, 0.288587292783233 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.711412707216767, 0.711412707216767 ] mass: 15.999400 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.811715513880687, 0.311715513880687 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.188284486119313, 0.500000000000000, 0.688284486119313 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.811715513880687, 0.500000000000000, 0.311715513880687 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.188284486119313, 0.688284486119313 ] mass: 85.467800 - symbol: Ag # 9 coordinates: [ 0.855379916131781, 0.855379916131781, 0.710759832263562 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.144620083868219, 0.855379916131781, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.855379916131781, 0.144620083868219, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.144620083868219, 0.144620083868219, 0.289240167736438 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.100208479834164, 0.171978613083634 ] # a* - [ 0.100208479834164, 0.000000000000000, 0.171978613083634 ] # b* - [ 0.100208479834164, 0.100208479834164, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.979195389999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.979195389999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.814676500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.288587292783233, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.211412707216767, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.788587292783233, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.711412707216767, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.788587292783233, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.711412707216767, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.288587292783233, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.211412707216767, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Rb # 9 coordinates: [ 0.311715513880687, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.188284486119313, 0.000000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.500000000000000, 0.811715513880687, 0.000000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.688284486119313, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.811715513880687, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.000000000000000, 0.688284486119313, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 15 coordinates: [ 0.000000000000000, 0.311715513880687, 0.500000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 16 coordinates: [ 0.188284486119313, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Ag # 17 coordinates: [ 0.355379916131781, 0.355379916131781, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.355379916131781, 0.644620083868219, 0.500000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.144620083868219, 0.855379916131781, 0.000000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.144620083868219, 0.144620083868219, 0.000000000000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.855379916131781, 0.855379916131781, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.855379916131781, 0.144620083868219, 0.000000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 23 coordinates: [ 0.644620083868219, 0.355379916131781, 0.500000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.644620083868219, 0.644620083868219, 0.500000000000000 ] mass: 107.868200 reduced_to: 20supercell: lattice: - [ 9.979195389999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.979195389999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.629353000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.288587292783233, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.288587292783233, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.211412707216767, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.211412707216767, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.788587292783233, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.788587292783233, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.711412707216767, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.711412707216767, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.788587292783233, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.788587292783233, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.711412707216767, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.711412707216767, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.288587292783233, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.288587292783233, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.211412707216767, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.211412707216767, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Rb # 17 coordinates: [ 0.311715513880687, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.311715513880687, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.500000000000000, 0.188284486119313, 0.000000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.500000000000000, 0.188284486119313, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.811715513880687, 0.000000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.500000000000000, 0.811715513880687, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.688284486119313, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.688284486119313, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 25 coordinates: [ 0.811715513880687, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 26 coordinates: [ 0.811715513880687, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 27 coordinates: [ 0.000000000000000, 0.688284486119313, 0.250000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 28 coordinates: [ 0.000000000000000, 0.688284486119313, 0.750000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.311715513880687, 0.250000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 30 coordinates: [ 0.000000000000000, 0.311715513880687, 0.750000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 31 coordinates: [ 0.188284486119313, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 32 coordinates: [ 0.188284486119313, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Ag # 33 coordinates: [ 0.355379916131781, 0.355379916131781, 0.250000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.355379916131781, 0.355379916131781, 0.750000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.355379916131781, 0.644620083868219, 0.250000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.355379916131781, 0.644620083868219, 0.750000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 37 coordinates: [ 0.144620083868219, 0.855379916131781, 0.000000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.144620083868219, 0.855379916131781, 0.500000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.144620083868219, 0.144620083868219, 0.000000000000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.144620083868219, 0.144620083868219, 0.500000000000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 41 coordinates: [ 0.855379916131781, 0.855379916131781, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 42 coordinates: [ 0.855379916131781, 0.855379916131781, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 43 coordinates: [ 0.855379916131781, 0.144620083868219, 0.000000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 44 coordinates: [ 0.855379916131781, 0.144620083868219, 0.500000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 45 coordinates: [ 0.644620083868219, 0.355379916131781, 0.250000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.644620083868219, 0.355379916131781, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 47 coordinates: [ 0.644620083868219, 0.644620083868219, 0.250000000000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 48 coordinates: [ 0.644620083868219, 0.644620083868219, 0.750000000000000 ] mass: 107.868200 reduced_to: 39nac: born_effective_charge: - # 1 (O) - [ -1.913380009999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.920487510000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.017452843333334 ] - # 2 (O) - [ -1.920487510000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.913380009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.017452843333334 ] - # 3 (O) - [ -1.920487510000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.913380009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.017452843333334 ] - # 4 (O) - [ -1.913380009999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.920487510000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.017452843333334 ] - # 5 (Rb) - [ 1.011286360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.449115580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.388114716666667 ] - # 6 (Rb) - [ 1.449115580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.011286360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.388114716666667 ] - # 7 (Rb) - [ 1.449115580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.011286360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.388114716666667 ] - # 8 (Rb) - [ 1.011286360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.449115580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.388114716666667 ] - # 9 (Ag) - [ 0.686732790000000, -0.981746200000000, 0.000000000000000 ] - [ -0.981746200000000, 0.686732790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.370661873333333 ] - # 10 (Ag) - [ 0.686732790000000, 0.981746200000000, 0.000000000000000 ] - [ 0.981746200000000, 0.686732790000000, 0.000000000000000 ] - 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atom: 26 pair_distance: 9.01957281 displacements: - [ 0.0054570200870502, 0.0054570200870502, 0.0063593917585772 ] - [ -0.0054570200870502, -0.0054570200870502, -0.0063593917585772 ] displacement_ids: [ 65, 66 ] - atom: 27 pair_distance: 5.14028492 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 31 pair_distance: 5.08900468 displacements: - [ 0.0054570200870502, 0.0054570200870502, 0.0063593917585772 ] - [ -0.0054570200870502, -0.0054570200870502, -0.0063593917585772 ] displacement_ids: [ 73, 74 ] - atom: 32 pair_distance: 7.72712310 displacements: - [ 0.0054570200870502, 0.0054570200870502, 0.0063593917585772 ] - [ -0.0054570200870502, -0.0054570200870502, -0.0063593917585772 ] displacement_ids: [ 75, 76 ] - atom: 33 pair_distance: 4.63399176 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80, 81, 82 ] - atom: 37 pair_distance: 2.03638010 displacements: - [ 0.0065121179561122, 0.0000000000000000, 0.0075889603850383 ] - [ -0.0065121179561122, 0.0000000000000000, -0.0075889603850383 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 38 pair_distance: 6.16095015 displacements: - [ 0.0065121179561122, 0.0000000000000000, 0.0075889603850383 ] - 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