# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f7bc4838-13ff-476b-80f3-98376d411da6/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 K2LiAlH6 / Fm-3m (225) / materials id 24411](https://mdr.nims.go.jp/datasets/718cba6e-b308-43b9-815e-edc2ca46a6c1) ## 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, 3.880241475000000, 3.880241475000000 ] # a - [ 3.880241475000000, 0.000000000000000, 3.880241475000000 ] # b - [ 3.880241475000000, 3.880241475000000, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.769800200000001, 0.769800200000001, 0.230199799999999 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.769800200000001, 0.230199799999999, 0.230199799999999 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.230199799999999, 0.230199799999999, 0.769800200000001 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.230199799999999, 0.769800200000001, 0.769800200000001 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.230199799999999, 0.769800200000001, 0.230199799999999 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.769800200000001, 0.230199799999999, 0.769800200000001 ] mass: 1.007940 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: K # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.128857959800041, 0.128857959800041, 0.128857959800041 ] # a* - [ 0.128857959800041, -0.128857959800041, 0.128857959800041 ] # b* - [ 0.128857959800041, 0.128857959800041, -0.128857959800041 ] # c*unit_cell: lattice: - [ 7.760482949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.760482949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.760482949999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.230199799999999, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.769800200000001, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.730199799999999, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.269800200000001, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.230199799999999, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.769800200000001, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.230199799999999, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.769800200000001, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.730199799999999, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.269800200000001, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.730199799999999, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.269800200000001, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.730199799999999, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.269800200000001, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.230199799999999, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.769800200000001, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Li # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34supercell: lattice: - [ 7.760482949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.760482949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.760482949999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.230199799999999, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.769800200000001, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.730199799999999, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.269800200000001, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.230199799999999, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.769800200000001, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.230199799999999, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.769800200000001, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.730199799999999, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.269800200000001, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.730199799999999, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.269800200000001, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769800200000001 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.730199799999999, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730199799999999 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.269800200000001, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.230199799999999, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.769800200000001, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Li # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34nac: born_effective_charge: - # 1 (H) - [ -0.717651198000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.717651198000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.217505067999996 ] - # 2 (H) - [ -1.217505067999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.717651198000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717651198000004 ] - # 3 (H) - [ -0.717651198000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.717651198000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.217505067999996 ] - # 4 (H) - [ -1.217505067999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.717651198000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717651198000004 ] - # 5 (H) - [ -0.717651198000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.217505067999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717651198000004 ] - # 6 (H) - [ -0.717651198000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.217505067999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717651198000004 ] - # 7 (Li) - [ 1.197849971999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.197849971999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.197849971999994 ] - # 8 (Al) - [ 2.131558192000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131558192000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.131558192000004 ] - # 9 (K) - [ 0.988103382000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.988103382000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.988103382000002 ] - # 10 (K) - [ 0.988103382000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.988103382000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.988103382000002 ] dielectric_constant: - [ 3.660025410000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.660025410000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.660025410000002 ] unit_conversion_factor: 14.399652dataset: displacements: - 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