# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5eec9037-4ada-4b88-8c34-252ad278a81e/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 RbMgF3 / P6_3/mmc (194) / materials id 541813](https://mdr.nims.go.jp/datasets/28f6ee35-b16c-4977-8658-6bced0601035) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Rb # 107 coordinates: [ 0.166666666666666, 0.833333333333333, 0.097820615149951 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.097820615149951 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.333333333333333, 0.166666666666666, 0.597820615149951 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.833333333333333, 0.166666666666666, 0.597820615149951 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.333333333333333, 0.666666666666667, 0.597820615149951 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.833333333333333, 0.666666666666667, 0.597820615149951 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.333333333333333, 0.166666666666666, 0.902179384850049 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 114 coordinates: [ 0.833333333333333, 0.166666666666666, 0.902179384850049 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 115 coordinates: [ 0.333333333333333, 0.666666666666667, 0.902179384850049 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 116 coordinates: [ 0.833333333333333, 0.666666666666667, 0.902179384850049 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 117 coordinates: [ 0.166666666666666, 0.333333333333333, 0.402179384850049 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.666666666666667, 0.333333333333333, 0.402179384850049 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.166666666666666, 0.833333333333333, 0.402179384850049 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.666666666666667, 0.833333333333333, 0.402179384850049 ] mass: 85.467800 reduced_to: 117nac: born_effective_charge: - # 1 (Mg) - [ 2.060468960333334, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.060468960333334, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.073330720000001 ] - # 2 (Mg) - [ 2.060468960333334, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.060468960333334, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.073330720000001 ] - # 3 (Mg) - [ 1.975846710333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.975846710333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025829049999999 ] - # 4 (Mg) - [ 1.975846710333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.975846710333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025829049999999 ] - # 5 (Mg) - [ 1.975846710333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.975846710333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025829049999999 ] - # 6 (Mg) - [ 1.975846710333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.975846710333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025829049999999 ] - # 7 (F) - [ -1.006593518525686, 0.000000000000001, 0.000000000000000 ] - [ -0.000000000000000, -1.120723790807647, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125607440000000 ] - # 8 (F) - [ -1.092191222737157, 0.049419857568505, 0.000000000000000 ] - [ 0.049419857568507, -1.035126086596176, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125607440000000 ] - # 9 (F) - [ -1.092191222737157, -0.049419857568507, 0.000000000000000 ] - [ -0.049419857568507, -1.035126086596177, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125607440000000 ] - # 10 (F) - [ -1.092191222737157, -0.049419857568507, 0.000000000000000 ] - [ -0.049419857568507, -1.035126086596177, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125607440000000 ] - # 11 (F) - [ -1.092191222737157, 0.049419857568505, 0.000000000000000 ] - [ 0.049419857568507, -1.035126086596176, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125607440000000 ] - # 12 (F) - [ -1.006593518525686, 0.000000000000001, 0.000000000000000 ] - [ -0.000000000000000, -1.120723790807647, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125607440000000 ] - # 13 (F) - [ -1.005660730534703, 0.000000000000002, -0.000000000000001 ] - [ 0.000000000000000, -1.191745085465296, 0.130788244282350 ] - [ 0.000000000000000, 0.139949541796744, -1.073120880000000 ] - # 14 (F) - [ -1.145223996732649, 0.080576889308365, -0.113265942064880 ] - [ 0.080576889308367, -1.052181819267351, 0.065394122141175 ] - [ -0.121199858443974, 0.069974770898371, -1.073120880000000 ] - # 15 (F) - [ -1.145223996732647, -0.080576889308367, 0.113265942064878 ] - [ -0.080576889308367, -1.052181819267352, 0.065394122141175 ] - [ 0.121199858443974, 0.069974770898373, -1.073120880000000 ] - # 16 (F) - [ -1.145223996732647, -0.080576889308367, -0.113265942064878 ] - [ -0.080576889308367, -1.052181819267352, -0.065394122141175 ] - [ -0.121199858443974, -0.069974770898373, -1.073120880000000 ] - # 17 (F) - [ -1.145223996732649, 0.080576889308365, 0.113265942064880 ] - [ 0.080576889308367, -1.052181819267351, -0.065394122141175 ] - [ 0.121199858443974, -0.069974770898371, -1.073120880000000 ] - # 18 (F) - [ -1.005660730534703, 0.000000000000002, -0.000000000000001 ] - [ 0.000000000000000, -1.191745085465296, 0.130788244282350 ] - [ 0.000000000000000, 0.139949541796744, -1.073120880000000 ] - # 19 (F) - [ -1.145223996732649, 0.080576889308365, 0.113265942064880 ] - [ 0.080576889308367, -1.052181819267351, -0.065394122141175 ] - [ 0.121199858443974, -0.069974770898371, -1.073120880000000 ] - # 20 (F) - [ -1.005660730534703, 0.000000000000002, 0.000000000000001 ] - [ 0.000000000000000, -1.191745085465296, -0.130788244282350 ] - [ -0.000000000000000, -0.139949541796744, -1.073120880000000 ] - # 21 (F) - [ -1.145223996732647, -0.080576889308367, -0.113265942064878 ] - [ -0.080576889308367, -1.052181819267352, -0.065394122141175 ] - [ -0.121199858443974, -0.069974770898373, -1.073120880000000 ] - # 22 (F) - [ -1.145223996732647, -0.080576889308367, 0.113265942064878 ] - [ -0.080576889308367, -1.052181819267352, 0.065394122141175 ] - [ 0.121199858443974, 0.069974770898373, -1.073120880000000 ] - # 23 (F) - [ -1.005660730534703, 0.000000000000002, 0.000000000000001 ] - [ 0.000000000000000, -1.191745085465296, -0.130788244282350 ] - [ -0.000000000000000, -0.139949541796744, -1.073120880000000 ] - # 24 (F) - [ -1.145223996732649, 0.080576889308365, -0.113265942064880 ] - [ 0.080576889308367, -1.052181819267351, 0.065394122141175 ] - [ -0.121199858443974, 0.069974770898371, -1.073120880000000 ] - # 25 (Rb) - [ 1.265369510333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.265369510333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200988600000000 ] - # 26 (Rb) - [ 1.265369510333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.265369510333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200988600000000 ] - # 27 (Rb) - [ 1.252830760333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252830760333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244785090000000 ] - # 28 (Rb) - [ 1.252830760333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252830760333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244785090000000 ] - # 29 (Rb) - [ 1.252830760333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252830760333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244785090000000 ] - # 30 (Rb) - [ 1.252830760333333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252830760333333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244785090000000 ] dielectric_constant: - [ 2.197298199999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.197298199999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.189780530000000 ] 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: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 25, 26, 27 ] - atom: 2 pair_distance: 5.84836010 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 28, 29, 30 ] - atom: 3 pair_distance: 5.84836010 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: [ 31, 32, 33, 34, 35, 36 ] - atom: 5 pair_distance: 7.12540021 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 37, 38, 39 ] - atom: 6 pair_distance: 9.21816924 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 40, 41, 42 ] - atom: 7 pair_distance: 9.21816924 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 9 pair_distance: 4.01700006 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 10 pair_distance: 7.09504090 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 11 pair_distance: 4.01700006 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 12 pair_distance: 4.01700006 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 13 pair_distance: 5.99142673 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 26 pair_distance: 4.61355627 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 27 pair_distance: 6.35953333 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 28 pair_distance: 6.02739203 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 29 pair_distance: 4.61355627 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 30 pair_distance: 6.35953333 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 31 pair_distance: 6.02739203 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 32 pair_distance: 4.61355627 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 33 pair_distance: 4.61355627 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 34 pair_distance: 6.35953333 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 35 pair_distance: 4.61355627 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 36 pair_distance: 6.02739203 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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