# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3297ace1-7639-49a7-b065-f760417e4c39/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 Mg4P6SN12 / I-43m (217) / materials id 6137](https://mdr.nims.go.jp/datasets/53ae6a26-56fb-45e4-92d5-24b5ff871aa2) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.148819030000000, 4.148819030000000, 4.148819030000000 ] # a - [ 4.148819030000000, -4.148819030000000, 4.148819030000000 ] # b - [ 4.148819030000000, 4.148819030000000, -4.148819030000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.440135559999998, 0.725840220000002 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.725840220000002, 0.000000000000000, 0.440135559999998 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.714295339999996, 0.274159779999998, 0.274159779999998 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.440135559999998, 0.725840220000002, 0.000000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.440135559999998, 0.000000000000000, 0.725840220000002 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.274159779999998, 0.714295339999996, 0.274159779999998 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.559864440000002, 0.285704660000004, 0.559864440000002 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.274159779999998, 0.274159779999998, 0.714295339999996 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.725840220000002, 0.440135559999998, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.285704660000004, 0.559864440000002, 0.559864440000002 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.725840220000002, 0.440135559999998 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.559864440000002, 0.559864440000002, 0.285704660000004 ] mass: 14.006700 - symbol: Mg # 13 coordinates: [ 0.658454540000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.658454540000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.341545460000000, 0.341545460000000, 0.341545460000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.658454540000000, 0.000000000000000 ] mass: 24.305000 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.120516223143143, 0.120516223143143 ] # a* - [ 0.120516223143143, 0.000000000000000, 0.120516223143143 ] # b* - [ 0.120516223143143, 0.120516223143143, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.297638060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.297638060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.297638060000001 ] # c points: - symbol: N # 1 coordinates: [ 0.582987890000000, 0.142852330000002, 0.857147669999998 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.357147669999998, 0.082987890000000, 0.642852330000002 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.417012110000000, 0.857147669999998, 0.857147669999998 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.142852330000002, 0.857147669999998, 0.582987890000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.142852330000002, 0.582987890000000, 0.857147669999998 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.857147669999998, 0.417012110000000, 0.857147669999998 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.142852330000002, 0.417012110000000, 0.142852330000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.357147669999998, 0.357147669999998, 0.917012110000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.857147669999998, 0.142852330000002, 0.582987890000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.417012110000000, 0.142852330000002, 0.142852330000002 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.082987890000000, 0.357147669999998, 0.642852330000002 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.142852330000002, 0.142852330000002, 0.417012110000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.082987890000000, 0.642852330000002, 0.357147669999998 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.857147669999998, 0.582987890000000, 0.142852330000002 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.917012110000000, 0.357147669999998, 0.357147669999998 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.642852330000002, 0.357147669999998, 0.082987890000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.642852330000002, 0.082987890000000, 0.357147669999998 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.357147669999998, 0.917012110000000, 0.357147669999998 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.642852330000002, 0.917012110000000, 0.642852330000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.857147669999998, 0.857147669999998, 0.417012110000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.357147669999998, 0.642852330000002, 0.082987890000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.917012110000000, 0.642852330000002, 0.642852330000002 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.582987890000000, 0.857147669999998, 0.142852330000002 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.642852330000002, 0.642852330000002, 0.917012110000000 ] mass: 14.006700 reduced_to: 12 - symbol: Mg # 25 coordinates: [ 0.170772730000000, 0.829227270000000, 0.829227270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.329227270000000, 0.329227270000000, 0.670772730000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 27 coordinates: [ 0.170772730000000, 0.170772730000000, 0.170772730000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.829227270000000, 0.170772730000000, 0.829227270000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 29 coordinates: [ 0.670772730000000, 0.329227270000000, 0.329227270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.829227270000000, 0.829227270000000, 0.170772730000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 31 coordinates: [ 0.670772730000000, 0.670772730000000, 0.670772730000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 32 coordinates: [ 0.329227270000001, 0.670772730000000, 0.329227270000000 ] mass: 24.305000 reduced_to: 28 - symbol: P # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 42 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 38 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 45supercell: lattice: - [ 8.297638060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.297638060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.297638060000001 ] # c points: - symbol: N # 1 coordinates: [ 0.582987890000000, 0.142852330000002, 0.857147669999998 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.357147669999998, 0.082987890000000, 0.642852330000002 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.417012110000000, 0.857147669999998, 0.857147669999998 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.142852330000002, 0.857147669999998, 0.582987890000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.142852330000002, 0.582987890000000, 0.857147669999998 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.857147669999998, 0.417012110000000, 0.857147669999998 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.142852330000002, 0.417012110000000, 0.142852330000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.357147669999998, 0.357147669999998, 0.917012110000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.857147669999998, 0.142852330000002, 0.582987890000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.417012110000000, 0.142852330000002, 0.142852330000002 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.082987890000000, 0.357147669999998, 0.642852330000002 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.142852330000002, 0.142852330000002, 0.417012110000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.082987890000000, 0.642852330000002, 0.357147669999998 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.857147669999998, 0.582987890000000, 0.142852330000002 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.917012110000000, 0.357147669999998, 0.357147669999998 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.642852330000002, 0.357147669999998, 0.082987890000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.642852330000002, 0.082987890000000, 0.357147669999998 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.357147669999998, 0.917012110000000, 0.357147669999998 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.642852330000002, 0.917012110000000, 0.642852330000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.857147669999998, 0.857147669999998, 0.417012110000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.357147669999998, 0.642852330000002, 0.082987890000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.917012110000000, 0.642852330000002, 0.642852330000002 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.582987890000000, 0.857147669999998, 0.142852330000002 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.642852330000002, 0.642852330000002, 0.917012110000000 ] mass: 14.006700 reduced_to: 12 - symbol: Mg # 25 coordinates: [ 0.170772730000000, 0.829227270000000, 0.829227270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.329227270000000, 0.329227270000000, 0.670772730000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 27 coordinates: [ 0.170772730000000, 0.170772730000000, 0.170772730000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.829227270000000, 0.170772730000000, 0.829227270000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 29 coordinates: [ 0.670772730000000, 0.329227270000000, 0.329227270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.829227270000000, 0.829227270000000, 0.170772730000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 31 coordinates: [ 0.670772730000000, 0.670772730000000, 0.670772730000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 32 coordinates: [ 0.329227270000001, 0.670772730000000, 0.329227270000000 ] mass: 24.305000 reduced_to: 28 - symbol: P # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 42 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 38 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 45nac: born_effective_charge: - # 1 (N) - [ -2.004034670434780, -0.004597020000000, 0.004597020000000 ] - [ -0.200153900000000, -2.652055630434784, -1.039313270000001 ] - [ 0.200153900000000, -1.039313270000001, -2.652055630434785 ] - # 2 (N) - [ -2.652055630434784, 0.200153900000000, -1.039313270000001 ] - [ 0.004597020000000, -2.004034670434780, -0.004597020000000 ] - [ -1.039313270000001, -0.200153900000000, -2.652055630434785 ] - # 3 (N) - [ -2.004034670434780, -0.004597020000000, -0.004597020000000 ] - [ -0.200153900000000, -2.652055630434784, 1.039313270000001 ] - [ -0.200153900000000, 1.039313270000001, -2.652055630434785 ] - # 4 (N) - [ -2.652055630434784, -1.039313270000001, -0.200153900000000 ] - [ -1.039313270000001, -2.652055630434784, 0.200153900000000 ] - [ -0.004597020000000, 0.004597020000000, -2.004034670434781 ] - # 5 (N) - [ -2.652055630434784, -0.200153900000000, -1.039313270000001 ] - [ -0.004597020000000, -2.004034670434780, 0.004597020000000 ] - [ -1.039313270000001, 0.200153900000000, -2.652055630434785 ] - # 6 (N) - [ -2.652055630434784, -0.200153900000000, 1.039313270000001 ] - [ -0.004597020000000, -2.004034670434780, -0.004597020000000 ] - [ 1.039313270000001, -0.200153900000000, -2.652055630434785 ] - # 7 (N) - [ -2.652055630434784, 0.200153900000000, 1.039313270000001 ] - [ 0.004597020000000, -2.004034670434780, 0.004597020000000 ] - [ 1.039313270000001, 0.200153900000000, -2.652055630434785 ] - # 8 (N) - [ -2.652055630434784, 1.039313270000001, -0.200153900000000 ] - [ 1.039313270000001, -2.652055630434784, -0.200153900000000 ] - [ -0.004597020000000, -0.004597020000000, -2.004034670434781 ] - # 9 (N) - [ -2.652055630434784, -1.039313270000001, 0.200153900000000 ] - [ -1.039313270000001, -2.652055630434784, -0.200153900000000 ] - [ 0.004597020000000, -0.004597020000000, -2.004034670434781 ] - # 10 (N) - [ -2.004034670434780, 0.004597020000000, 0.004597020000000 ] - [ 0.200153900000000, -2.652055630434784, 1.039313270000001 ] - [ 0.200153900000000, 1.039313270000001, -2.652055630434785 ] - # 11 (N) - [ -2.004034670434780, 0.004597020000000, -0.004597020000000 ] - [ 0.200153900000000, -2.652055630434784, -1.039313270000001 ] - [ -0.200153900000000, -1.039313270000001, -2.652055630434785 ] - # 12 (N) - [ -2.652055630434784, 1.039313270000001, 0.200153900000000 ] - [ 1.039313270000001, -2.652055630434784, 0.200153900000000 ] - [ 0.004597020000000, 0.004597020000000, -2.004034670434781 ] - # 13 (Mg) - [ 2.006157879565221, -0.036888100000000, -0.036888100000000 ] - [ -0.036888100000000, 2.006157879565221, 0.036888100000000 ] - [ -0.036888100000000, 0.036888100000000, 2.006157879565221 ] - # 14 (Mg) - [ 2.006157879565221, 0.036888100000000, -0.036888100000000 ] - [ 0.036888100000000, 2.006157879565221, -0.036888100000000 ] - [ -0.036888100000000, -0.036888100000000, 2.006157879565221 ] - # 15 (Mg) - [ 2.006157879565221, 0.036888100000000, 0.036888100000000 ] - [ 0.036888100000000, 2.006157879565221, 0.036888100000000 ] - [ 0.036888100000000, 0.036888100000000, 2.006157879565221 ] - # 16 (Mg) - [ 2.006157879565221, -0.036888100000000, 0.036888100000000 ] - [ -0.036888100000000, 2.006157879565221, -0.036888100000000 ] - [ 0.036888100000000, -0.036888100000000, 2.006157879565221 ] - # 17 (P) - [ 4.221068959565216, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.597974719565216, 0.552727950000000 ] - [ -0.000000000000000, -0.552727950000000, 3.597974719565215 ] - # 18 (P) - [ 4.221068959565216, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.597974719565216, -0.552727950000000 ] - [ -0.000000000000000, 0.552727950000000, 3.597974719565215 ] - # 19 (P) - [ 3.597974719565216, 0.552727950000000, 0.000000000000000 ] - [ -0.552727950000000, 3.597974719565216, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.221068959565216 ] - # 20 (P) - [ 3.597974719565216, -0.000000000000000, -0.552727950000000 ] - [ 0.000000000000000, 4.221068959565216, 0.000000000000000 ] - [ 0.552727950000000, 0.000000000000000, 3.597974719565215 ] - # 21 (P) - [ 3.597974719565216, -0.000000000000000, 0.552727950000000 ] - [ 0.000000000000000, 4.221068959565216, 0.000000000000000 ] - [ -0.552727950000000, 0.000000000000000, 3.597974719565215 ] - # 22 (P) - [ 3.597974719565216, -0.552727950000000, 0.000000000000000 ] - [ 0.552727950000000, 3.597974719565216, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.221068959565216 ] - # 23 (S) - [ -1.626084590434781, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.626084590434781, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.626084590434782 ] dielectric_constant: - [ 3.945858840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.945858840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.945858840000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0049838602703838, 0.0283765274755822, 0.0083626446315037 ] - [ -0.0016603305286675, 0.0051953319069362, -0.0295000309984980 ] - [ -0.0006404898260853, 0.0187037787733317, -0.0234469279945358 ] - [ -0.0228133843040382, 0.0084603908632684, 0.0175491106052982 ] - [ 0.0297662927115367, -0.0023645943051959, 0.0028942204447745 ] - [ -0.0057230266910740, 0.0252851393179791, -0.0150966451625400 ] - [ -0.0258071230624926, 0.0152368641333445, -0.0013529119037701 ] - [ 0.0297878312243304, 0.0035367977391927, 0.0004197293209285 ] - [ 0.0138069615721232, -0.0163117971868877, -0.0210545264653413 ] - [ 0.0275278526719639, 0.0103371019844369, 0.0059465662221152 ] - [ -0.0081198449039403, -0.0039515206817365, -0.0286086281222600 ] - [ -0.0109127945534779, 0.0096841785958735, 0.0262131188521475 ] - 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