# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bb54c074-a767-462d-8ca7-0231e35ce541/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 ZrO2 / P4_2/nmc (137) / materials id 2574](https://mdr.nims.go.jp/datasets/0a6eb3f4-a0f0-43ab-ae69-0e934fa2dba5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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atom: 92 pair_distance: 6.23389301 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: [ 2913, 2914, 2915, 2916 ] - atom: 94 pair_distance: 6.23389301 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: [ 2917, 2918, 2919, 2920 ] - atom: 95 pair_distance: 8.03696567 displacements: - [ 0.0058466398986709, 0.0058466398986709, 0.0056243758578653 ] - [ -0.0058466398986709, -0.0058466398986709, -0.0056243758578653 ] displacement_ids: [ 2921, 2922 ] - atom: 100 pair_distance: 3.62353789 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 104 pair_distance: 8.03696567 displacements: - [ 0.0058466398986709, 0.0058466398986709, 0.0056243758578653 ] - [ -0.0058466398986709, -0.0058466398986709, -0.0056243758578653 ] displacement_ids: [ 2937, 2938 ]displacement_pair_info: number_of_singles: 10 number_of_pairs: 2928 duplicated_supercell_ids: # 0 means perfect supercell - [ 1835, 251 ] - [ 2195, 252 ] - [ 1836, 611 ] - [ 2196, 612 ] - [ 2557, 1581 ] - [ 2749, 1582 ] - [ 2558, 1773 ] - [ 2750, 1774 ]