# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4b849188-76a8-4d12-9bcb-d0c60a42dd35/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 Tl2PdCl4 / P4/mmm (123) / materials id 29889](https://mdr.nims.go.jp/datasets/155c3250-90aa-4974-9b3b-eb5e1f0636c2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"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, 4 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.142863567839970, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.242109789056350 ] # c*unit_cell: lattice: - [ 6.999685190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.999685190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.130357570000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.768790177984404, 0.768790177984404, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.231209822015596, 0.768790177984404, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.768790177984404, 0.231209822015596, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.231209822015596, 0.231209822015596, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 7supercell: lattice: - [ 13.999370380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.999370380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.521430280000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.384395088992202, 0.384395088992202, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.884395088992202, 0.384395088992202, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.384395088992202, 0.884395088992202, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.884395088992202, 0.884395088992202, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.384395088992202, 0.384395088992202, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.884395088992202, 0.384395088992202, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - 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atom: 73 pair_distance: 7.11572687 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3143, 3144, 3145, 3146 ] - atom: 75 pair_distance: 9.98144086 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3147, 3148, 3149, 3150 ] - atom: 77 pair_distance: 7.11572687 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3151, 3152, 3153, 3154 ] - atom: 79 pair_distance: 9.98144086 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3155, 3156, 3157, 3158 ] - atom: 81 pair_distance: 0.00000000 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3159, 3160 ] - atom: 82 pair_distance: 6.99968519 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3161, 3162 ] - atom: 83 pair_distance: 6.99968519 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3163, 3164 ] - atom: 84 pair_distance: 9.89904973 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3165, 3166 ] - atom: 85 pair_distance: 4.13035757 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3167, 3168 ] - atom: 86 pair_distance: 8.12745018 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3169, 3170 ] - atom: 87 pair_distance: 8.12745018 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3171, 3172 ] - atom: 88 pair_distance: 10.72618474 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3173, 3174 ] - atom: 89 pair_distance: 8.26071514 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3175, 3176 ] - atom: 90 pair_distance: 10.82751160 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3177, 3178 ] - atom: 91 pair_distance: 10.82751160 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3179, 3180 ] - atom: 92 pair_distance: 12.89304464 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3181, 3182 ] - atom: 93 pair_distance: 4.13035757 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3183, 3184 ] - atom: 94 pair_distance: 8.12745018 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3185, 3186 ] - atom: 95 pair_distance: 8.12745018 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3187, 3188 ] - atom: 96 pair_distance: 10.72618474 displacements: - [ 0.0054290397530770, 0.0054290397530770, 0.0064071097008729 ] - [ -0.0054290397530770, -0.0054290397530770, -0.0064071097008729 ] displacement_ids: [ 3189, 3190 ] - atom: 97 pair_distance: 4.94952486 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: [ 3191, 3192, 3193, 3194, 3195, 3196 ] - atom: 101 pair_distance: 6.44652232 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: [ 3197, 3198, 3199, 3200, 3201, 3202 ] - atom: 105 pair_distance: 9.63001615 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: [ 3203, 3204, 3205, 3206, 3207, 3208 ] - atom: 109 pair_distance: 6.44652232 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: [ 3209, 3210, 3211, 3212, 3213, 3214 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 3200 duplicated_supercell_ids: # 0 means perfect supercell - [ 1889, 977 ] - [ 2001, 978 ] - [ 1890, 1337 ] - [ 2002, 1338 ] - [ 2111, 295 ] - [ 2299, 296 ] - [ 2487, 297 ] - [ 2667, 298 ] - [ 2847, 299 ] - [ 3031, 300 ] - [ 2112, 671 ] - [ 2300, 672 ] - [ 2488, 673 ] - [ 2668, 674 ] - [ 2848, 675 ] - [ 3032, 676 ] - [ 2115, 1031 ] - [ 2303, 1032 ] - [ 2491, 1033 ] - [ 2671, 1034 ] - [ 2851, 1035 ] - [ 3035, 1036 ] - [ 2116, 1391 ] - [ 2304, 1392 ] - [ 2492, 1393 ] - [ 2672, 1394 ] - [ 2852, 1395 ] - [ 3036, 1396 ] - [ 2945, 1969 ] - [ 3129, 1970 ] - [ 2946, 2081 ] - [ 3130, 2082 ] - [ 1130, 0 ] - [ 770, 0 ] - [ 1129, 0 ] - [ 769, 0 ]