# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4a0345c5-b256-42e9-bc51-0807c49650b0/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 K2PtCl4 / P4/mmm (123) / materials id 22934](https://mdr.nims.go.jp/datasets/a6c389ac-a99e-4f56-ac26-c55bdfb95f71) ## 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: - [ 6.967945220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.967945220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.168507950000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.232807900060086, 0.767192099939914, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.232807900060086, 0.232807900060086, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.767192099939914, 0.767192099939914, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.767192099939914, 0.232807900060086, 0.000000000000000 ] mass: 35.453000 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Pt # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.143514331474609, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143514331474609, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.239893988927141 ] # c*unit_cell: lattice: - [ 6.967945220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.967945220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.168507950000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.232807900060086, 0.767192099939914, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.232807900060086, 0.232807900060086, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.767192099939914, 0.767192099939914, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.767192099939914, 0.232807900060086, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Pt # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 7supercell: lattice: - [ 13.935890440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.935890440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.674031800000002 ] # c points: - symbol: Cl # 1 coordinates: [ 0.116403950030043, 0.383596049969957, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.616403950030043, 0.383596049969957, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.116403950030043, 0.883596049969957, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.616403950030043, 0.883596049969957, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.116403950030043, 0.383596049969957, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.616403950030043, 0.383596049969957, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - 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atom: 66 pair_distance: 6.96794522 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2321, 2322 ] - atom: 67 pair_distance: 6.96794522 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2323, 2324 ] - atom: 68 pair_distance: 9.85416263 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2325, 2326 ] - atom: 69 pair_distance: 4.16850795 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2327, 2328 ] - atom: 70 pair_distance: 8.11965018 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2329, 2330 ] - atom: 71 pair_distance: 8.11965018 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2331, 2332 ] - atom: 72 pair_distance: 10.69957848 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2333, 2334 ] - atom: 73 pair_distance: 8.33701590 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2335, 2336 ] - atom: 74 pair_distance: 10.86545419 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2337, 2338 ] - atom: 75 pair_distance: 10.86545419 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2339, 2340 ] - atom: 76 pair_distance: 12.90776337 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2341, 2342 ] - atom: 77 pair_distance: 4.16850795 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2343, 2344 ] - atom: 78 pair_distance: 8.11965018 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2345, 2346 ] - atom: 79 pair_distance: 8.11965018 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2347, 2348 ] - atom: 80 pair_distance: 10.69957848 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 2349, 2350 ] - 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[ 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: [ 3179, 3180, 3181, 3182 ] - atom: 77 pair_distance: 4.05982509 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: [ 3183, 3184, 3185, 3186 ] - atom: 78 pair_distance: 8.06439337 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: [ 3187, 3188, 3189, 3190 ] - atom: 97 pair_distance: 0.00000000 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3191, 3192 ] - atom: 98 pair_distance: 6.96794522 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 3193, 3194 ] - atom: 100 pair_distance: 9.85416263 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3195, 3196 ] - atom: 101 pair_distance: 4.16850795 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3197, 3198 ] - atom: 102 pair_distance: 8.11965018 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 3199, 3200 ] - atom: 104 pair_distance: 10.69957848 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3201, 3202 ] - atom: 105 pair_distance: 8.33701590 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3203, 3204 ] - atom: 106 pair_distance: 10.86545419 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 3205, 3206 ] - atom: 108 pair_distance: 12.90776337 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3207, 3208 ] - atom: 109 pair_distance: 4.16850795 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3209, 3210 ] - atom: 110 pair_distance: 8.11965018 displacements: - [ 0.0053982591860550, 0.0053982591860550, 0.0064589159709928 ] - [ -0.0053982591860550, -0.0053982591860550, -0.0064589159709928 ] displacement_ids: [ 3211, 3212 ] - atom: 112 pair_distance: 10.69957848 displacements: - [ 0.0064129350688950, 0.0000000000000000, 0.0076729566532163 ] - [ -0.0064129350688950, 0.0000000000000000, -0.0076729566532163 ] displacement_ids: [ 3213, 3214 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 3200 duplicated_supercell_ids: # 0 means perfect supercell - [ 1487, 239 ] - [ 1667, 240 ] - [ 1847, 241 ] - [ 2035, 242 ] - [ 2223, 243 ] - [ 2407, 244 ] - [ 1488, 615 ] - [ 1668, 616 ] - [ 1848, 617 ] - [ 2036, 618 ] - [ 2224, 619 ] - [ 2408, 620 ] - [ 1491, 975 ] - [ 1671, 976 ] - [ 1851, 977 ] - [ 2039, 978 ] - [ 2227, 979 ] - [ 2411, 980 ] - [ 1492, 1335 ] - [ 1672, 1336 ] - [ 1852, 1337 ] - [ 2040, 1338 ] - [ 2228, 1339 ] - [ 2412, 1340 ] - [ 2995, 1075 ] - [ 3107, 1076 ] - [ 2996, 1435 ] - [ 3108, 1436 ] - [ 2703, 1643 ] - [ 2903, 1644 ] - [ 2704, 1823 ] - [ 2904, 1824 ] - [ 3049, 2377 ] - [ 3161, 2378 ] - [ 3050, 2561 ] - [ 3162, 2562 ] - [ 1130, 0 ] - [ 770, 0 ] - [ 1129, 0 ] - [ 769, 0 ]