# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9eac8da1-1b5c-4e3f-85e4-6f1c963758ad/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 NaLi2Sb / Fm-3m (225) / materials id 5077](https://mdr.nims.go.jp/datasets/f89ff640-339f-49b0-b170-8ae87b47e0af) ## Fulltext phono3py: version: "3.21.0" 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.385117390000000, 3.385117390000000 ] # a - [ 3.385117390000000, 0.000000000000000, 3.385117390000000 ] # b - [ 3.385117390000000, 3.385117390000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.147705365101090, 0.147705365101090, 0.147705365101090 ] # a* - [ 0.147705365101090, -0.147705365101090, 0.147705365101090 ] # b* - [ 0.147705365101090, 0.147705365101090, -0.147705365101090 ] # c*unit_cell: lattice: - [ 6.770234780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.770234780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.770234780000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 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: Sb # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 13supercell: lattice: - [ 13.540469560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.540469560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.540469560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 33 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97nac: born_effective_charge: - # 1 (Li) - [ 0.827617969999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.827617969999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.827617969999999 ] - # 2 (Li) - [ 0.827617969999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.827617969999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.827617969999999 ] - # 3 (Na) - [ 1.196028610000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.196028610000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.196028610000002 ] - # 4 (Sb) - [ -2.851264550000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.851264550000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.851264550000001 ] dielectric_constant: - [ 9.130517230000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.130517230000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.130517230000006 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 7, 8 ] - atom: 2 pair_distance: 6.77023478 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 6.77023478 displacements: - 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