# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b298dd82-d4d8-4dda-9a84-7f9267e541b2/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 RbLiCl2 / Cmcm (63) / materials id 28243](https://mdr.nims.go.jp/datasets/44faf044-f04f-44ea-b1bb-3fdf92d06f43) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.056235845000000, -7.173954960000000, 0.000000000000000 ] # a - [ 2.056235845000000, 7.173954960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.147187990000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.370711265798835, 0.629288734201165, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.629288734201165, 0.370711265798835, 0.750000000000000 ] mass: 85.467800 - symbol: Li # 3 coordinates: [ 0.895675399070901, 0.104324600929099, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.104324600929099, 0.895675399070901, 0.250000000000000 ] mass: 6.941000 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.689847206229719, 0.310152793770281, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.310152793770281, 0.689847206229719, 0.750000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.243162768130812, -0.069696562466291, 0.000000000000000 ] # a* - [ 0.243162768130812, 0.069696562466291, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139915166831928 ] # c*unit_cell: lattice: - [ 4.112471690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.347909919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.147187990000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.629288734201165, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.870711265798835, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.129288734201165, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.370711265798835, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.604324600929099, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.895675399070901, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.104324600929099, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.395675399070901, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.810152793770281, 0.250000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.689847206229719, 0.750000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.310152793770281, 0.250000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.189847206229719, 0.750000000000000 ] mass: 35.453000 reduced_to: 12supercell: lattice: - [ 16.449886759999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.347909919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.294375980000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.629288734201165, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.629288734201165, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.629288734201165, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.750000000000000, 0.629288734201165, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.629288734201165, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.250000000000000, 0.629288734201165, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.500000000000000, 0.629288734201165, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.629288734201165, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.125000000000000, 0.870711265798835, 0.375000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.375000000000000, 0.870711265798835, 0.375000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.625000000000000, 0.870711265798835, 0.375000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.875000000000000, 0.870711265798835, 0.375000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.125000000000000, 0.870711265798835, 0.875000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.375000000000000, 0.870711265798835, 0.875000000000000 ] mass: 85.467800 reduced_to: 9 - 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symbol: Li # 33 coordinates: [ 0.125000000000000, 0.604324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.375000000000000, 0.604324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.625000000000000, 0.604324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.875000000000000, 0.604324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.125000000000000, 0.604324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.375000000000000, 0.604324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.625000000000000, 0.604324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.875000000000000, 0.604324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.895675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.250000000000000, 0.895675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.500000000000000, 0.895675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.895675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.895675399070901, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.250000000000000, 0.895675399070901, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.895675399070901, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.895675399070901, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.104324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 50 coordinates: [ 0.250000000000000, 0.104324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 51 coordinates: [ 0.500000000000000, 0.104324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.104324600929099, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.104324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 54 coordinates: [ 0.250000000000000, 0.104324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 55 coordinates: [ 0.500000000000000, 0.104324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.104324600929099, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 57 coordinates: [ 0.125000000000000, 0.395675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 58 coordinates: [ 0.375000000000000, 0.395675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 59 coordinates: [ 0.625000000000000, 0.395675399070901, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - 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symbol: Cl # 96 coordinates: [ 0.750000000000000, 0.689847206229719, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 97 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 98 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 99 coordinates: [ 0.625000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 100 coordinates: [ 0.875000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 101 coordinates: [ 0.125000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 102 coordinates: [ 0.375000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 103 coordinates: [ 0.625000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 104 coordinates: [ 0.875000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - 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symbol: Cl # 114 coordinates: [ 0.250000000000000, 0.310152793770281, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 115 coordinates: [ 0.500000000000000, 0.310152793770281, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 116 coordinates: [ 0.750000000000000, 0.310152793770281, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 117 coordinates: [ 0.000000000000000, 0.310152793770281, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 118 coordinates: [ 0.250000000000000, 0.310152793770281, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 119 coordinates: [ 0.500000000000000, 0.310152793770281, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 120 coordinates: [ 0.750000000000000, 0.310152793770281, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 121 coordinates: [ 0.125000000000000, 0.189847206229719, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 122 coordinates: [ 0.375000000000000, 0.189847206229719, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 123 coordinates: [ 0.625000000000000, 0.189847206229719, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 124 coordinates: [ 0.875000000000000, 0.189847206229719, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 125 coordinates: [ 0.125000000000000, 0.189847206229719, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 126 coordinates: [ 0.375000000000000, 0.189847206229719, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 127 coordinates: [ 0.625000000000000, 0.189847206229719, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 128 coordinates: [ 0.875000000000000, 0.189847206229719, 0.875000000000000 ] mass: 35.453000 reduced_to: 89nac: born_effective_charge: - # 1 (Rb) - [ 1.175356660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.250573800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.213055902500001 ] - # 2 (Rb) - [ 1.175356660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.250573800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.213055902500001 ] - # 3 (Li) - [ 1.055536650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.996024950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.963979702500000 ] - # 4 (Li) - [ 1.055536650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.996024950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.963979702500000 ] - # 5 (Cl) - [ -0.927676220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.111926580000000, 0.091440720000000 ] - [ 0.000000000000000, 0.105764990000000, -1.248466517500000 ] - # 6 (Cl) - [ -0.927676220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.111926580000000, -0.091440720000000 ] - [ 0.000000000000000, -0.105764990000000, -1.248466517500000 ] - # 7 (Cl) - [ -1.303217090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.134672170000000, 0.000000000000000 ] - 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