# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6ef9f8ce-06d4-489f-9116-5127ba7e2ce0/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 LiI / P6_3/mmc (194) / materials id 568273](https://mdr.nims.go.jp/datasets/9a71c18d-c016-457d-850c-fb756ce034c1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.154330885949959, 0.000000000000000, 0.000000000000000 ] # a - [ -2.077165442974980, 3.597756082958978, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.845551460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: I # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.240712650834343, 0.138975513756556, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.277951027513113, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146080269185501 ] # c*unit_cell: lattice: - [ 4.154330885949959, 0.000000000000000, 0.000000000000000 ] # a - [ -2.077165442974980, 3.597756082958978, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.845551460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 16.617323543799834, 0.000000000000000, 0.000000000000000 ] # a - [ -8.308661771899921, 14.391024331835911, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.691102920000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: I # 65 coordinates: [ 0.083333333333333, 0.166666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.333333333333333, 0.166666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.583333333333333, 0.166666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333333333333, 0.166666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.083333333333333, 0.416666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.333333333333333, 0.416666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.583333333333333, 0.416666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.833333333333333, 0.416666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.083333333333333, 0.666666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 74 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - 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symbol: I # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 85 coordinates: [ 0.083333333333333, 0.416666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 86 coordinates: [ 0.333333333333333, 0.416666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 87 coordinates: [ 0.583333333333333, 0.416666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 88 coordinates: [ 0.833333333333333, 0.416666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 89 coordinates: [ 0.083333333333333, 0.666666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 90 coordinates: [ 0.333333333333333, 0.666666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 91 coordinates: [ 0.583333333333333, 0.666666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 92 coordinates: [ 0.833333333333333, 0.666666666666667, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - 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symbol: I # 111 coordinates: [ 0.666666666666667, 0.833333333333333, 0.375000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.916666666666667, 0.833333333333333, 0.375000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.166666666666667, 0.083333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.416666666666667, 0.083333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.666666666666667, 0.083333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.916666666666667, 0.083333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.166666666666667, 0.333333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.416666666666667, 0.333333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.666666666666667, 0.333333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.916666666666667, 0.333333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.166666666666667, 0.583333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 122 coordinates: [ 0.416666666666667, 0.583333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 123 coordinates: [ 0.666666666666667, 0.583333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 124 coordinates: [ 0.916666666666667, 0.583333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 125 coordinates: [ 0.166666666666667, 0.833333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 126 coordinates: [ 0.416666666666667, 0.833333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 127 coordinates: [ 0.666666666666667, 0.833333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 128 coordinates: [ 0.916666666666667, 0.833333333333333, 0.875000000000000 ] mass: 126.904470 reduced_to: 97nac: born_effective_charge: - # 1 (Li) - [ 1.290048100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.290048100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.302725819999999 ] - # 2 (Li) - [ 1.290048100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.290048100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.302725819999999 ] - # 3 (I) - [ -1.290048100000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.290048100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.302725819999999 ] - # 4 (I) - [ -1.290048100000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.290048100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.302725819999999 ] dielectric_constant: - [ 4.445157980000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.445157980000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.414832820000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 18, 19, 20 ] - atom: 5 pair_distance: 4.15433089 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21, 22, 23, 24, 25, 26 ] - atom: 6 pair_distance: 4.15433089 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 27, 28, 29, 30, 31, 32 ] - 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[ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2243, 2244, 2245, 2246 ] - atom: 126 pair_distance: 10.18629182 displacements: - [ 0.0077178780983722, 0.0000000000000000, 0.0063588015898176 ] - [ -0.0077178780983722, 0.0000000000000000, -0.0063588015898176 ] displacement_ids: [ 2247, 2248 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 2240 duplicated_supercell_ids: # 0 means perfect supercell - [ 1097, 201 ] - [ 1513, 202 ] - [ 1098, 585 ] - [ 1514, 586 ] - [ 1931, 859 ] - [ 2091, 860 ] - [ 1932, 1019 ] - [ 2092, 1020 ]