# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/caee409c-c384-432b-95f0-8d717829b201/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 Cs2NaInCl6 / Fm-3m (225) / materials id 989571](https://mdr.nims.go.jp/datasets/c799939f-e66a-470c-917f-edb3794e0f44) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.246077660000000, 5.246077660000000 ] # a - [ 5.246077660000000, 0.000000000000000, 5.246077660000000 ] # b - [ 5.246077660000000, 5.246077660000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Cl # 5 coordinates: [ 0.260363160235824, 0.739636839764176, 0.739636839764176 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.260363160235824, 0.260363160235824, 0.739636839764176 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.739636839764176, 0.739636839764176, 0.260363160235824 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.260363160235824, 0.739636839764176, 0.260363160235824 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.739636839764176, 0.260363160235824, 0.739636839764176 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.739636839764176, 0.260363160235824, 0.260363160235824 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.095309301997638, 0.095309301997638, 0.095309301997638 ] # a* - [ 0.095309301997638, -0.095309301997638, 0.095309301997638 ] # b* - [ 0.095309301997638, 0.095309301997638, -0.095309301997638 ] # c*unit_cell: lattice: - [ 10.492155320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.492155320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.492155320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.739636839764176, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.760363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.739636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.760363160235824, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.239636839764176, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.260363160235824, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.739636839764176, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.260363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.239636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.260363160235824, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.739636839764176, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.260363160235824, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.239636839764176, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.260363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.239636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.760363160235824, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.239636839764176, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.760363160235824, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.239636839764176, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.760363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.739636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.260363160235824, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.739636839764176, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.760363160235824, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 10.492155320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.492155320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.492155320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.739636839764176, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.760363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.739636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.760363160235824, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.239636839764176, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.260363160235824, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.739636839764176, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.260363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.239636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.260363160235824, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.739636839764176, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.260363160235824, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.239636839764176, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.260363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.239636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.760363160235824, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.239636839764176, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.760363160235824, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.239636839764176, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.760363160235824 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.739636839764176 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.260363160235824, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.739636839764176, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.760363160235824, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.336978161000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.336978161000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.336978161000002 ] - # 2 (Cs) - [ 1.336978161000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.336978161000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.336978161000002 ] - # 3 (Na) - [ 1.313202801000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.313202801000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.313202801000001 ] - # 4 (In) - [ 3.016956270999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016956270999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.016956270999998 ] - # 5 (Cl) - [ -1.743334499000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.879361599000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.879361599000000 ] - # 6 (Cl) - [ -0.879361599000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.879361599000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.743334499000001 ] - # 7 (Cl) - [ -0.879361599000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.879361599000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.743334499000001 ] - # 8 (Cl) - [ -0.879361599000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.743334499000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.879361599000000 ] - # 9 (Cl) - [ -0.879361599000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.743334499000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.879361599000000 ] - # 10 (Cl) - [ -1.743334499000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.879361599000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.879361599000000 ] dielectric_constant: - [ 2.971281669999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.971281669999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.971281669999998 ] unit_conversion_factor: 14.399652dataset: displacements: - 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[ 0.0050477224585579, 0.0083681544976913, 0.0021200208216285 ] - [ 0.0040099243501462, -0.0084147301569852, 0.0036211632235000 ] - [ -0.0006903739216651, 0.0024569874482386, -0.0096688467010023 ] - [ 0.0044724867796678, -0.0070129862187509, -0.0055511157708435 ] - [ 0.0016822485617624, 0.0041077155422978, -0.0089608433085292 ] - [ 0.0053351062267030, -0.0055573387733832, 0.0063759412879704 ] - [ 0.0032102505016685, 0.0019953609601224, -0.0092581221830000 ] - [ -0.0006419270068271, 0.0081290580953569, -0.0057884664808754 ] - [ -0.0021167881303696, -0.0049527134480951, 0.0084255467188892 ] - [ 0.0093106635300221, -0.0036483711221433, 0.0000305415426489 ] - [ 0.0076467572758660, 0.0035736708625998, -0.0053624602310689 ] - [ -0.0095594129608709, 0.0023398769859223, -0.0017727378639509 ] - [ 0.0016338190235856, 0.0054111569298674, 0.0082492433640012 ] - [ -0.0031045542576235, -0.0092202265476454, -0.0023128262519190 ] - [ -0.0002983883136866, 0.0092504605265156, 0.0037868119126293 ] - [ 0.0019488503449983, -0.0016614887846777, -0.0096665111261090 ] - 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