# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/73f7045a-d33c-4445-bdb6-4c1b7ee92af8/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 K2NaAlH6 / Fm-3m (225) / materials id 24412](https://mdr.nims.go.jp/datasets/5fea1ce8-63df-4040-8831-95e3d9d2366d) ## 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, 3.989292219999999, 3.989292219999999 ] # a - [ 3.989292219999999, 0.000000000000000, 3.989292219999999 ] # b - [ 3.989292219999999, 3.989292219999999, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.778419627831548, 0.778419627831548, 0.221580372168452 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.778419627831548, 0.221580372168452, 0.778419627831548 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.221580372168452, 0.221580372168452, 0.778419627831548 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.221580372168452, 0.778419627831548, 0.221580372168452 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.778419627831548, 0.221580372168452, 0.221580372168452 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.221580372168452, 0.778419627831548, 0.778419627831548 ] mass: 1.007940 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.125335516283638, 0.125335516283638, 0.125335516283638 ] # a* - [ 0.125335516283638, -0.125335516283638, 0.125335516283638 ] # b* - [ 0.125335516283638, 0.125335516283638, -0.125335516283638 ] # c*unit_cell: lattice: - [ 7.978584439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.978584439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.978584439999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.278419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.721580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.221580372168452, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.778419627831548, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.778419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.221580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.221580372168452, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.778419627831548, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.278419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.721580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.721580372168452, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.278419627831548, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.778419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.221580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.721580372168452, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.278419627831548, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 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, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34supercell: lattice: - [ 7.978584439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.978584439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.978584439999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.278419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.721580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.221580372168452, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.778419627831548, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.778419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.221580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.221580372168452, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.778419627831548, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.278419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.721580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.721580372168452, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.278419627831548, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.778419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.221580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.721580372168452, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.278419627831548, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 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, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34nac: born_effective_charge: - # 1 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119349180000000 ] - # 2 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.119349180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 3 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119349180000000 ] - # 4 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.119349180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 5 (H) - [ -1.119349180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 6 (H) - [ -1.119349180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 7 (Na) - [ 1.051965800000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.051965800000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.051965800000003 ] - # 8 (Al) - [ 1.971990759999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.971990759999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.971990759999998 ] - # 9 (K) - [ 1.045896959999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045896959999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.045896959999995 ] - # 10 (K) - [ 1.045896959999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045896959999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.045896959999995 ] dielectric_constant: - [ 3.376837609999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.376837609999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.376837609999998 ] unit_conversion_factor: 14.399652dataset: displacements: - 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