# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7827353-4c7d-4740-8848-4b5d6618e96e/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 Na3HoCl6 / P2_1/c (14) / materials id 29836](https://mdr.nims.go.jp/datasets/0892ed88-0df2-4fce-ba50-4dbcf32e8286) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.755792460000000, 0.000000000000000, 0.017153930000000 ] # a - [ 0.000000000000000, 7.233505400000000, 0.000000000000000 ] # b - [ -6.591352100000000, 0.000000000000000, 10.025646610000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Cl # 3 coordinates: [ 0.903996130000000, 0.435221570000000, 0.760886310000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.096003870000000, 0.935221570000000, 0.739113690000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.096003870000000, 0.564778430000000, 0.239113690000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.903996130000000, 0.064778430000000, 0.260886310000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.251599990000000, 0.197975350000000, 0.081520630000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.748400010000000, 0.697975350000000, 0.418479370000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.748400010000000, 0.802024650000000, 0.918479370000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.251599990000000, 0.302024650000000, 0.581520630000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.379206150000000, 0.680584050000000, 0.064883340000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.620793850000000, 0.180584050000000, 0.435116660000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.620793850000000, 0.319415950000000, 0.935116660000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.379206150000000, 0.819415950000000, 0.564883340000000 ] mass: 35.453000 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.708630070000000, 0.082425510000000, 0.739236450000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.291369930000000, 0.582425510000000, 0.760763550000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.291369930000000, 0.917574490000000, 0.260763550000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.708630070000000, 0.417574490000000, 0.239236450000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.147774436549831, 0.000000000000000, 0.097154166765414 ] # a* - [ 0.000000000000000, 0.138245559338353, 0.000000000000000 ] # b* - [ -0.000252842778025, 0.000000000000000, 0.099577958715233 ] # c*unit_cell: lattice: - [ 6.755792460000000, 0.000000000000000, 0.017153930000000 ] # a - [ 0.000000000000000, 7.233505400000000, 0.000000000000000 ] # b - [ -6.591352100000000, 0.000000000000000, 10.025646610000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.903996130000000, 0.435221570000000, 0.760886310000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.096003870000000, 0.935221570000000, 0.739113690000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.096003870000000, 0.564778430000000, 0.239113690000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.903996130000000, 0.064778430000000, 0.260886310000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.251599990000000, 0.197975350000000, 0.081520630000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.748400010000000, 0.697975350000000, 0.418479370000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.748400010000000, 0.802024650000000, 0.918479370000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.251599990000000, 0.302024650000000, 0.581520630000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.379206150000000, 0.680584050000000, 0.064883340000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.620793850000000, 0.180584050000000, 0.435116660000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.620793850000000, 0.319415950000000, 0.935116660000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.379206150000000, 0.819415950000000, 0.564883340000000 ] mass: 35.453000 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.708630070000000, 0.082425510000000, 0.739236450000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.291369930000000, 0.582425510000000, 0.760763550000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.291369930000000, 0.917574490000000, 0.260763550000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.708630070000000, 0.417574490000000, 0.239236450000000 ] mass: 22.989769 reduced_to: 20supercell: lattice: - [ 13.511584920000001, 0.000000000000000, 0.034307860000000 ] # a - [ 0.000000000000000, 14.467010800000001, 0.000000000000000 ] # b - [ -6.591352100000000, 0.000000000000000, 10.025646610000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.451998065000000, 0.217610785000000, 0.760886310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.951998065000000, 0.217610785000000, 0.760886310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.451998065000000, 0.717610785000000, 0.760886310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.951998065000000, 0.717610785000000, 0.760886310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.048001935000000, 0.467610785000000, 0.739113690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.548001935000000, 0.467610785000000, 0.739113690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.048001935000000, 0.967610785000000, 0.739113690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.548001935000000, 0.967610785000000, 0.739113690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.048001935000000, 0.282389215000000, 0.239113690000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.548001935000000, 0.282389215000000, 0.239113690000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.048001935000000, 0.782389215000000, 0.239113690000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.548001935000000, 0.782389215000000, 0.239113690000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.451998065000000, 0.032389215000000, 0.260886310000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.951998065000000, 0.032389215000000, 0.260886310000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.451998065000000, 0.532389215000000, 0.260886310000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.951998065000000, 0.532389215000000, 0.260886310000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.125799995000000, 0.098987675000000, 0.081520630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.625799995000000, 0.098987675000000, 0.081520630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.125799995000000, 0.598987675000000, 0.081520630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.625799995000000, 0.598987675000000, 0.081520630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.374200005000000, 0.348987675000000, 0.418479370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.874200005000000, 0.348987675000000, 0.418479370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.374200005000000, 0.848987675000000, 0.418479370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.874200005000000, 0.848987675000000, 0.418479370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.374200005000000, 0.401012325000000, 0.918479370000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.874200005000000, 0.401012325000000, 0.918479370000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.374200005000000, 0.901012325000000, 0.918479370000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.874200005000000, 0.901012325000000, 0.918479370000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.125799995000000, 0.151012325000000, 0.581520630000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.625799995000000, 0.151012325000000, 0.581520630000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.125799995000000, 0.651012325000000, 0.581520630000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.625799995000000, 0.651012325000000, 0.581520630000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.189603075000000, 0.340292025000000, 0.064883340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.689603075000000, 0.340292025000000, 0.064883340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.189603075000000, 0.840292025000000, 0.064883340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.689603075000000, 0.840292025000000, 0.064883340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.310396925000000, 0.090292025000000, 0.435116660000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.810396925000000, 0.090292025000000, 0.435116660000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.310396925000000, 0.590292025000000, 0.435116660000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.810396925000000, 0.590292025000000, 0.435116660000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.310396925000000, 0.159707975000000, 0.935116660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.810396925000000, 0.159707975000000, 0.935116660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.310396925000000, 0.659707975000000, 0.935116660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.810396925000000, 0.659707975000000, 0.935116660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.189603075000000, 0.409707975000000, 0.564883340000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.689603075000000, 0.409707975000000, 0.564883340000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.189603075000000, 0.909707975000000, 0.564883340000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.689603075000000, 0.909707975000000, 0.564883340000000 ] mass: 35.453000 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.354315035000000, 0.041212755000000, 0.739236450000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.854315035000000, 0.041212755000000, 0.739236450000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.354315035000000, 0.541212755000000, 0.739236450000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.854315035000000, 0.541212755000000, 0.739236450000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.145684965000000, 0.291212755000000, 0.760763550000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.645684965000000, 0.291212755000000, 0.760763550000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.145684965000000, 0.791212755000000, 0.760763550000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.645684965000000, 0.791212755000000, 0.760763550000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.145684965000000, 0.458787245000000, 0.260763550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.645684965000000, 0.458787245000000, 0.260763550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.145684965000000, 0.958787245000000, 0.260763550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.645684965000000, 0.958787245000000, 0.260763550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.354315035000000, 0.208787245000000, 0.239236450000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.854315035000000, 0.208787245000000, 0.239236450000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.354315035000000, 0.708787245000000, 0.239236450000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.854315035000000, 0.708787245000000, 0.239236450000000 ] mass: 22.989769 reduced_to: 77born_effective_charge:- # 1 (Ho) - [ 3.497712170000000, -0.101136530000000, 0.123415650000000 ] - [ 0.001394910000000, 3.422277490000000, 0.069559170000000 ] - [ 0.050629920000000, -0.053289500000000, 3.436360170000000 ]- # 2 (Ho) - [ 3.497712170000000, 0.101136530000000, 0.123415650000000 ] - [ -0.001394910000000, 3.422277490000001, -0.069559170000000 ] - [ 0.050629920000000, 0.053289500000000, 3.436360170000001 ]- # 3 (Cl) - [ -0.979097980000000, -0.025272420000000, 0.268572190000000 ] - [ -0.055907460000000, -0.825299760000000, -0.193276670000000 ] - [ 0.273657850000000, -0.164246610000000, -1.665172620000000 ]- # 4 (Cl) - [ -0.979097980000000, 0.025272420000000, 0.268572190000000 ] - [ 0.055907460000000, -0.825299760000000, 0.193276670000000 ] - [ 0.273657850000000, 0.164246610000000, -1.665172620000001 ]- # 5 (Cl) - [ -0.979097980000000, -0.025272420000000, 0.268572190000000 ] - [ -0.055907460000000, -0.825299760000000, -0.193276670000000 ] - [ 0.273657850000000, -0.164246610000000, -1.665172620000001 ]- # 6 (Cl) - [ -0.979097980000000, 0.025272420000000, 0.268572190000000 ] - [ 0.055907460000000, -0.825299760000000, 0.193276670000000 ] - [ 0.273657850000000, 0.164246610000000, -1.665172620000001 ]- # 7 (Cl) - [ -1.064222060000000, 0.391917370000000, -0.171450620000000 ] - [ 0.391493060000000, -1.574519310000000, 0.310120200000000 ] - [ -0.175860560000000, 0.316135260000000, -0.920889670000000 ]- # 8 (Cl) - [ -1.064222060000000, -0.391917370000000, -0.171450620000000 ] - [ -0.391493060000000, -1.574519310000000, -0.310120200000000 ] - [ -0.175860560000000, -0.316135260000000, -0.920889670000000 ]- # 9 (Cl) - [ -1.064222060000000, 0.391917370000000, -0.171450620000000 ] - [ 0.391493060000000, -1.574519310000000, 0.310120200000000 ] - [ -0.175860560000000, 0.316135260000000, -0.920889670000000 ]- # 10 (Cl) - [ -1.064222060000000, -0.391917370000000, -0.171450620000000 ] - [ -0.391493060000000, -1.574519310000000, -0.310120200000000 ] - [ -0.175860560000000, -0.316135260000000, -0.920889670000000 ]- # 11 (Cl) - [ -1.465968940000000, -0.403887590000000, -0.157727240000000 ] - [ -0.424166780000000, -1.134905760000000, -0.121815130000000 ] - [ -0.157602220000000, -0.076364390000000, -0.887568810000000 ]- # 12 (Cl) - [ -1.465968940000000, 0.403887590000000, -0.157727240000000 ] - [ 0.424166780000000, -1.134905760000000, 0.121815130000000 ] - [ -0.157602220000000, 0.076364390000000, -0.887568810000000 ]- # 13 (Cl) - [ -1.465968940000000, -0.403887590000000, -0.157727240000000 ] - [ -0.424166780000000, -1.134905760000000, -0.121815130000000 ] - [ -0.157602220000000, -0.076364390000000, -0.887568810000000 ]- # 14 (Cl) - [ -1.465968940000000, 0.403887590000000, -0.157727240000000 ] - [ 0.424166780000000, -1.134905760000000, 0.121815130000000 ] - [ -0.157602220000000, 0.076364390000000, -0.887568810000000 ]- # 15 (Na) - [ 1.167323250000000, -0.086475150000000, -0.109626920000000 ] - [ 0.079346420000000, 1.240094340000000, -0.025272820000000 ] - [ 0.101087660000000, -0.074659040000000, 1.186804450000000 ]- # 16 (Na) - [ 1.167323250000000, 0.086475150000000, -0.109626920000000 ] - [ -0.079346420000000, 1.240094340000000, 0.025272820000000 ] - [ 0.101087660000000, 0.074659040000000, 1.186804450000000 ]- # 17 (Na) - [ 1.176771270000000, 0.007737650000000, 0.053711310000000 ] - [ 0.051214050000000, 1.203538920000000, 0.019782310000000 ] - [ -0.016053850000000, 0.096786310000000, 1.162048790000000 ]- # 18 (Na) - [ 1.176771270000000, -0.007737650000000, 0.053711310000000 ] - [ -0.051214050000000, 1.203538920000000, -0.019782310000000 ] - [ -0.016053850000000, -0.096786310000000, 1.162048790000000 ]- # 19 (Na) - [ 1.176771270000000, 0.007737650000000, 0.053711310000000 ] - [ 0.051214050000000, 1.203538920000000, 0.019782310000000 ] - [ -0.016053850000000, 0.096786310000000, 1.162048790000000 ]- # 20 (Na) - [ 1.176771270000000, -0.007737650000000, 0.053711310000000 ] - [ -0.051214050000000, 1.203538920000000, -0.019782310000000 ] - [ -0.016053850000000, -0.096786310000000, 1.162048790000000 ]dielectric_constant: - 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