# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffb46faa-cff7-4fdf-bc61-74ae8c432849/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 [Ab-initio phonon calculation for KSiH3 / Pnma (62) / materials id 28695](https://mdr.nims.go.jp/datasets/6ecb38db-8603-47b1-9467-8ed6d5c9b24c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.588945750000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.139045020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.669534740000000 ] # c points: - symbol: H # 1 coordinates: [ 0.422108830000000, 0.967596090000000, 0.301833730000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.577891170000000, 0.467596090000000, 0.698166270000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.077891170000000, 0.032403910000000, 0.801833730000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.922108830000000, 0.532403910000000, 0.198166270000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.577891170000000, 0.032403910000000, 0.698166270000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.422108830000000, 0.532403910000000, 0.301833730000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.922108830000000, 0.967596090000000, 0.198166270000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.077891170000000, 0.467596090000000, 0.801833730000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.865380050000000, 0.250000000000000, 0.698302130000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.134619950000000, 0.750000000000000, 0.301697870000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.634619950000000, 0.750000000000000, 0.198302130000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.365380050000000, 0.250000000000000, 0.801697870000000 ] mass: 1.007940 - symbol: Si # 13 coordinates: [ 0.540982600000000, 0.250000000000000, 0.854273880000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.459017400000000, 0.750000000000000, 0.145726120000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.959017400000000, 0.750000000000000, 0.354273880000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.040982600000000, 0.250000000000000, 0.645726120000000 ] mass: 28.085500 - symbol: K # 17 coordinates: [ 0.688053030000000, 0.250000000000000, 0.352404780000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.311946970000000, 0.750000000000000, 0.647595220000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.811946970000000, 0.750000000000000, 0.852404780000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.188053030000000, 0.250000000000000, 0.147595220000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.116428724677880, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.194588682548650, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149935496100287 ] # c*unit_cell: lattice: - [ 8.588945750000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.139045020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.669534740000000 ] # c points: - symbol: H # 1 coordinates: [ 0.422108830000000, 0.967596090000000, 0.301833730000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.577891170000000, 0.467596090000000, 0.698166270000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.077891170000000, 0.032403910000000, 0.801833730000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.922108830000000, 0.532403910000000, 0.198166270000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.577891170000000, 0.032403910000000, 0.698166270000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.422108830000000, 0.532403910000000, 0.301833730000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.922108830000000, 0.967596090000000, 0.198166270000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.077891170000000, 0.467596090000000, 0.801833730000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.865380050000000, 0.250000000000000, 0.698302130000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.134619950000000, 0.750000000000000, 0.301697870000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.634619950000000, 0.750000000000000, 0.198302130000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.365380050000000, 0.250000000000000, 0.801697870000000 ] mass: 1.007940 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.540982600000000, 0.250000000000000, 0.854273880000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.459017400000000, 0.750000000000000, 0.145726120000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.959017400000000, 0.750000000000000, 0.354273880000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.040982600000000, 0.250000000000000, 0.645726120000000 ] mass: 28.085500 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.688053030000000, 0.250000000000000, 0.352404780000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.311946970000000, 0.750000000000000, 0.647595220000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.811946970000000, 0.750000000000000, 0.852404780000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.188053030000000, 0.250000000000000, 0.147595220000000 ] mass: 39.098300 reduced_to: 20supercell: lattice: - [ 8.588945750000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.278090040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.339069479999999 ] # c points: - symbol: H # 1 coordinates: [ 0.422108830000000, 0.483798045000000, 0.150916865000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.422108830000000, 0.983798045000000, 0.150916865000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.422108830000000, 0.483798045000000, 0.650916865000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.422108830000000, 0.983798045000000, 0.650916865000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.577891170000000, 0.233798045000000, 0.349083135000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.577891170000000, 0.733798045000000, 0.349083135000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.577891170000000, 0.233798045000000, 0.849083135000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.577891170000000, 0.733798045000000, 0.849083135000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.077891170000000, 0.016201955000000, 0.400916865000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.077891170000000, 0.516201955000000, 0.400916865000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.077891170000000, 0.016201955000000, 0.900916865000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.077891170000000, 0.516201955000000, 0.900916865000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.922108830000000, 0.266201955000000, 0.099083135000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.922108830000000, 0.766201955000000, 0.099083135000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.922108830000000, 0.266201955000000, 0.599083135000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.922108830000000, 0.766201955000000, 0.599083135000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.577891170000000, 0.016201955000000, 0.349083135000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.577891170000000, 0.516201955000000, 0.349083135000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.577891170000000, 0.016201955000000, 0.849083135000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.577891170000000, 0.516201955000000, 0.849083135000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.422108830000000, 0.266201955000000, 0.150916865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.422108830000000, 0.766201955000000, 0.150916865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.422108830000000, 0.266201955000000, 0.650916865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.422108830000000, 0.766201955000000, 0.650916865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.922108830000000, 0.483798045000000, 0.099083135000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.922108830000000, 0.983798045000000, 0.099083135000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.922108830000000, 0.483798045000000, 0.599083135000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.922108830000000, 0.983798045000000, 0.599083135000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.077891170000000, 0.233798045000000, 0.400916865000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.077891170000000, 0.733798045000000, 0.400916865000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.077891170000000, 0.233798045000000, 0.900916865000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.077891170000000, 0.733798045000000, 0.900916865000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.865380050000000, 0.125000000000000, 0.349151065000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.865380050000000, 0.625000000000000, 0.349151065000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.865380050000000, 0.125000000000000, 0.849151065000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.865380050000000, 0.625000000000000, 0.849151065000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.134619950000000, 0.375000000000000, 0.150848935000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.134619950000000, 0.875000000000000, 0.150848935000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.134619950000000, 0.375000000000000, 0.650848935000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.134619950000000, 0.875000000000000, 0.650848935000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.634619950000000, 0.375000000000000, 0.099151065000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.634619950000000, 0.875000000000000, 0.099151065000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.634619950000000, 0.375000000000000, 0.599151065000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.634619950000000, 0.875000000000000, 0.599151065000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.365380050000000, 0.125000000000000, 0.400848935000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.365380050000000, 0.625000000000000, 0.400848935000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.365380050000000, 0.125000000000000, 0.900848935000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.365380050000000, 0.625000000000000, 0.900848935000000 ] mass: 1.007940 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.540982600000000, 0.125000000000000, 0.427136940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.540982600000000, 0.625000000000000, 0.427136940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.540982600000000, 0.125000000000000, 0.927136940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.540982600000000, 0.625000000000000, 0.927136940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.459017400000000, 0.375000000000000, 0.072863060000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.459017400000000, 0.875000000000000, 0.072863060000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.459017400000000, 0.375000000000000, 0.572863060000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.459017400000000, 0.875000000000000, 0.572863060000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.959017400000000, 0.375000000000000, 0.177136940000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.959017400000000, 0.875000000000000, 0.177136940000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.959017400000000, 0.375000000000000, 0.677136940000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.959017400000000, 0.875000000000000, 0.677136940000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.040982600000000, 0.125000000000000, 0.322863060000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.040982600000000, 0.625000000000000, 0.322863060000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.040982600000000, 0.125000000000000, 0.822863060000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.040982600000000, 0.625000000000000, 0.822863060000000 ] mass: 28.085500 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.688053030000000, 0.125000000000000, 0.176202390000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.688053030000000, 0.625000000000000, 0.176202390000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.688053030000000, 0.125000000000000, 0.676202390000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.688053030000000, 0.625000000000000, 0.676202390000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.311946970000000, 0.375000000000000, 0.323797610000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.311946970000000, 0.875000000000000, 0.323797610000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.311946970000000, 0.375000000000000, 0.823797610000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.311946970000000, 0.875000000000000, 0.823797610000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.811946970000000, 0.375000000000000, 0.426202390000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.811946970000000, 0.875000000000000, 0.426202390000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.811946970000000, 0.375000000000000, 0.926202390000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.811946970000000, 0.875000000000000, 0.926202390000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.188053030000000, 0.125000000000000, 0.073797610000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.188053030000000, 0.625000000000000, 0.073797610000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.188053030000000, 0.125000000000000, 0.573797610000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.188053030000000, 0.625000000000000, 0.573797610000000 ] mass: 39.098300 reduced_to: 77born_effective_charge:- # 1 (H) - [ -0.306105500000000, 0.111273110000000, 0.233549380000000 ] - [ -0.039503890000000, -0.755080400000000, -0.654765090000000 ] - [ 0.063645400000000, -0.280121410000000, -0.713094080000000 ]- # 2 (H) - [ -0.306105500000000, -0.111273110000000, 0.233549380000000 ] - [ 0.039503890000000, -0.755080400000000, 0.654765090000000 ] - [ 0.063645400000000, 0.280121410000000, -0.713094080000000 ]- # 3 (H) - [ -0.306105500000000, 0.111273110000000, -0.233549380000000 ] - [ -0.039503890000000, -0.755080400000000, 0.654765090000000 ] - [ -0.063645400000000, 0.280121410000000, -0.713094080000000 ]- # 4 (H) - [ -0.306105500000000, -0.111273110000000, -0.233549380000000 ] - [ 0.039503890000000, -0.755080400000000, -0.654765090000000 ] - [ -0.063645400000000, -0.280121410000000, -0.713094080000000 ]- # 5 (H) - [ -0.306105500000000, 0.111273110000000, 0.233549380000000 ] - [ -0.039503890000000, -0.755080400000000, -0.654765090000000 ] - [ 0.063645400000000, -0.280121410000000, -0.713094080000000 ]- # 6 (H) - [ -0.306105500000000, -0.111273110000000, 0.233549380000000 ] - [ 0.039503890000000, -0.755080400000000, 0.654765090000000 ] - [ 0.063645400000000, 0.280121410000000, -0.713094080000000 ]- # 7 (H) - [ -0.306105500000000, 0.111273110000000, -0.233549380000000 ] - [ -0.039503890000000, -0.755080400000000, 0.654765090000000 ] - [ -0.063645400000000, 0.280121410000000, -0.713094080000000 ]- # 8 (H) - [ -0.306105500000000, -0.111273110000000, -0.233549380000000 ] - [ 0.039503890000000, -0.755080400000000, -0.654765090000000 ] - [ -0.063645400000000, -0.280121410000000, -0.713094080000000 ]- # 9 (H) - [ -0.799365810000000, 0.000000000000000, 0.268292360000000 ] - [ 0.000000000000000, -0.422918960000000, 0.000000000000000 ] - [ 0.045257940000000, 0.000000000000000, -0.286104740000000 ]- # 10 (H) - [ -0.799365810000000, 0.000000000000000, 0.268292360000000 ] - [ 0.000000000000000, -0.422918960000000, 0.000000000000000 ] - [ 0.045257940000000, 0.000000000000000, -0.286104740000000 ]- # 11 (H) - [ -0.799365810000000, 0.000000000000000, -0.268292360000000 ] - [ 0.000000000000000, -0.422918960000000, 0.000000000000000 ] - [ -0.045257940000000, 0.000000000000000, -0.286104740000000 ]- # 12 (H) - [ -0.799365810000000, 0.000000000000000, -0.268292360000000 ] - [ 0.000000000000000, -0.422918960000000, 0.000000000000000 ] - [ -0.045257940000000, 0.000000000000000, -0.286104740000000 ]- # 13 (Si) - [ 0.148612090000000, 0.000000000000000, -0.251699060000000 ] - [ 0.000000000000000, 0.710272540000000, 0.000000000000000 ] - [ -0.082733870000000, 0.000000000000000, 0.622923040000000 ]- # 14 (Si) - [ 0.148612090000000, 0.000000000000000, -0.251699060000000 ] - [ 0.000000000000000, 0.710272540000000, 0.000000000000000 ] - [ -0.082733870000000, 0.000000000000000, 0.622923040000000 ]- # 15 (Si) - [ 0.148612090000000, 0.000000000000000, 0.251699060000000 ] - [ 0.000000000000000, 0.710272540000000, 0.000000000000000 ] - [ 0.082733870000000, 0.000000000000000, 0.622923040000000 ]- # 16 (Si) - [ 0.148612090000000, 0.000000000000000, 0.251699060000000 ] - [ 0.000000000000000, 0.710272540000000, 0.000000000000000 ] - [ 0.082733870000000, 0.000000000000000, 0.622923040000000 ]- # 17 (K) - [ 1.262964730000000, 0.000000000000000, 0.166179180000000 ] - [ 0.000000000000000, 1.222807210000000, 0.000000000000000 ] - [ 0.242650330000000, 0.000000000000000, 1.089369840000000 ]- # 18 (K) - [ 1.262964730000000, 0.000000000000000, 0.166179180000000 ] - [ 0.000000000000000, 1.222807210000000, 0.000000000000000 ] - [ 0.242650330000000, 0.000000000000000, 1.089369840000000 ]- # 19 (K) - [ 1.262964730000000, 0.000000000000000, -0.166179180000000 ] - [ 0.000000000000000, 1.222807210000000, 0.000000000000000 ] - [ -0.242650330000000, 0.000000000000000, 1.089369840000000 ]- # 20 (K) - [ 1.262964730000000, 0.000000000000000, -0.166179180000000 ] - [ 0.000000000000000, 1.222807210000000, 0.000000000000000 ] - [ -0.242650330000000, 0.000000000000000, 1.089369840000000 ]dielectric_constant: - [ 4.116779540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.024936240000000, 0.000000000000000 ] - 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