# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/912ac7c1-7b9e-468b-b998-0329a289ad2d/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 KNb(CuSe2)2 / Ama2 (40) / materials id 6599](https://mdr.nims.go.jp/datasets/9af7fa56-c5b6-4908-903e-162b2c6a31a5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.579357420000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Se # 108 coordinates: [ 0.505238311668248, 0.392729212145825, 0.873374209938405 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.244761688331753, 0.392729212145825, 0.373374209938405 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 110 coordinates: [ 0.744761688331753, 0.392729212145825, 0.373374209938405 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 111 coordinates: [ 0.244761688331753, 0.392729212145825, 0.873374209938405 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 112 coordinates: [ 0.744761688331753, 0.392729212145825, 0.873374209938405 ] mass: 78.960000 reduced_to: 77 - symbol: Nb # 113 coordinates: [ 0.375000000000000, 0.889641564592487, 0.249655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 114 coordinates: [ 0.875000000000000, 0.889641564592487, 0.249655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 115 coordinates: [ 0.375000000000000, 0.889641564592487, 0.749655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 116 coordinates: [ 0.875000000000000, 0.889641564592487, 0.749655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 117 coordinates: [ 0.125000000000000, 0.610358435407513, 0.499655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 118 coordinates: [ 0.625000000000000, 0.610358435407513, 0.499655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 119 coordinates: [ 0.125000000000000, 0.610358435407513, 0.999655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 120 coordinates: [ 0.625000000000000, 0.610358435407513, 0.999655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 121 coordinates: [ 0.375000000000000, 0.389641564592487, 0.499655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 122 coordinates: [ 0.875000000000000, 0.389641564592487, 0.499655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 123 coordinates: [ 0.375000000000000, 0.389641564592487, 0.999655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 124 coordinates: [ 0.875000000000000, 0.389641564592487, 0.999655590491820 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 125 coordinates: [ 0.125000000000000, 0.110358435407513, 0.249655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 126 coordinates: [ 0.625000000000000, 0.110358435407513, 0.249655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 127 coordinates: [ 0.125000000000000, 0.110358435407513, 0.749655590491820 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 128 coordinates: [ 0.625000000000000, 0.110358435407513, 0.749655590491820 ] mass: 92.906380 reduced_to: 117nac: born_effective_charge: - # 1 (K) - [ 1.501525061250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.686138210000000, 0.006421410000000 ] - [ 0.000000000000000, 0.002068530000000, 1.402471980000000 ] - # 2 (K) - [ 1.501525061250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.686138210000000, -0.006421410000000 ] - [ 0.000000000000000, -0.002068530000000, 1.402471980000000 ] - # 3 (Cu) - [ 0.320991511250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.309684860000000, 0.072003150000000 ] - [ 0.000000000000000, 0.030819840000000, 0.019374090000000 ] - # 4 (Cu) - [ 0.320991511250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.309684860000000, -0.072003150000000 ] - [ 0.000000000000000, -0.030819840000000, 0.019374090000000 ] - # 5 (Cu) - [ 0.195724871250000, 0.090229220000000, 0.000000000000000 ] - [ 0.038050960000000, 0.121813770000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.428106170000000 ] - # 6 (Cu) - [ 0.195724871250000, -0.090229220000000, 0.000000000000000 ] - [ -0.038050960000000, 0.121813770000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.428106170000000 ] - # 7 (Se) - [ -0.105187298750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.079670880000000, -0.587508120000000 ] - [ 0.000000000000000, -0.710103350000000, -0.547432700000000 ] - # 8 (Se) - [ -1.437866858750000, -0.059911650000000, 0.563972170000000 ] - [ 0.133889050000000, -0.114594360000000, 0.081655150000000 ] - [ 1.009416040000000, 0.263976890000000, -1.076488370000000 ] - # 9 (Se) - [ -0.213516378750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.807251100000000, -0.668864350000000 ] - [ 0.000000000000000, -1.358741120000000, -1.562689690000000 ] - # 10 (Se) - [ -0.105187298750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.079670880000000, 0.587508120000000 ] - [ 0.000000000000000, 0.710103350000000, -0.547432700000000 ] - # 11 (Se) - [ -0.213516378750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.807251100000000, 0.668864350000000 ] - [ 0.000000000000000, 1.358741120000000, -1.562689690000000 ] - # 12 (Se) - [ -1.437866858750000, 0.059911650000000, -0.563972170000000 ] - [ -0.133889050000000, -0.114594360000000, 0.081655150000000 ] - [ -1.009416040000000, 0.263976890000000, -1.076488370000000 ] - # 13 (Se) - [ -1.437866858750000, 0.059911650000000, 0.563972170000000 ] - [ -0.133889050000000, -0.114594360000000, -0.081655150000000 ] - [ 1.009416040000000, -0.263976890000000, -1.076488370000000 ] - # 14 (Se) - [ -1.437866858750000, -0.059911650000000, -0.563972170000000 ] - [ 0.133889050000000, -0.114594360000000, -0.081655150000000 ] - [ -1.009416040000000, -0.263976890000000, -1.076488370000000 ] - # 15 (Nb) - [ 1.176195951250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.998473860000000, -0.562093040000000 ] - [ 0.000000000000000, -0.782033360000000, 2.413146890000000 ] - # 16 (Nb) - [ 1.176195951250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.998473860000000, 0.562093040000000 ] - [ 0.000000000000000, 0.782033360000000, 2.413146890000000 ] dielectric_constant: - [ 6.547756410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.201109310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.270989360000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - 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atom: 14 pair_distance: 7.84796624 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 15 pair_distance: 9.65524870 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 16 pair_distance: 9.65524870 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196, 197, 198 ] - atom: 27 pair_distance: 5.71874386 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: [ 199, 200, 201, 202, 203, 204 ] - atom: 28 pair_distance: 7.83756090 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: [ 205, 206, 207, 208, 209, 210 ] - atom: 29 pair_distance: 4.18827788 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: [ 211, 212, 213, 214, 215, 216 ] - atom: 30 pair_distance: 6.80183807 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: [ 217, 218, 219, 220, 221, 222 ] - atom: 31 pair_distance: 5.71874386 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: [ 223, 224, 225, 226, 227, 228 ] - atom: 32 pair_distance: 7.83756090 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: [ 229, 230, 231, 232, 233, 234 ] - atom: 33 pair_distance: 8.90219879 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 61 pair_distance: 3.94661566 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: [ 16243, 16244, 16245, 16246, 16247, 16248 ] - atom: 62 pair_distance: 6.56470948 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: [ 16249, 16250, 16251, 16252, 16253, 16254 ] - atom: 63 pair_distance: 3.96826793 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: [ 16255, 16256, 16257, 16258, 16259, 16260 ] - atom: 64 pair_distance: 6.57774930 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: [ 16261, 16262, 16263, 16264, 16265, 16266 ] - atom: 65 pair_distance: 3.81467683 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: [ 16267, 16268, 16269, 16270, 16271, 16272 ] - atom: 66 pair_distance: 6.66924155 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: [ 16273, 16274, 16275, 16276, 16277, 16278 ] - atom: 67 pair_distance: 6.75517424 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: [ 16279, 16280, 16281, 16282, 16283, 16284 ] - atom: 68 pair_distance: 8.69249115 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: [ 16285, 16286, 16287, 16288, 16289, 16290 ] - atom: 69 pair_distance: 3.63086656 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: [ 16291, 16292, 16293, 16294, 16295, 16296 ] - atom: 70 pair_distance: 3.94849086 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: [ 16297, 16298, 16299, 16300, 16301, 16302 ] - 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atom: 125 pair_distance: 5.60818304 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: [ 24639, 24640, 24641, 24642, 24643, 24644 ] - atom: 127 pair_distance: 7.94260475 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: [ 24645, 24646, 24647, 24648, 24649, 24650 ]displacement_pair_info: number_of_singles: 42 number_of_pairs: 24608 duplicated_supercell_ids: # 0 means perfect supercell - 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