# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2828cd2f-f8ae-4ef2-8315-a3ca62a00bc0/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 Na5InS4 / P2_1/m (11) / materials id 29376](https://mdr.nims.go.jp/datasets/ea34039e-45e7-46d0-8b53-325f04fce225) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.689063240000000, 0.000000000000000, -0.015647600000000 ] # a - [ 0.000000000000000, 8.774671020000000, 0.000000000000000 ] # b - [ -0.108830070000000, 0.000000000000000, 7.789178660000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.657714110000000, 0.519813450000000, 0.665231400000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.342285890000000, 0.019813450000000, 0.334768600000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.342285890000000, 0.480186550000000, 0.334768600000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.657714110000000, 0.980186550000000, 0.665231400000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.975204880000000, 0.250000000000000, 0.525242980000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.024795120000000, 0.750000000000000, 0.474757020000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.670747410000000, 0.250000000000000, 0.160999210000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.329252590000000, 0.750000000000000, 0.839000790000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: In # 11 coordinates: [ 0.359713370000000, 0.250000000000000, 0.823901420000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.640286630000000, 0.750000000000000, 0.176098580000000 ] mass: 114.818000 - symbol: S # 13 coordinates: [ 0.230193050000000, 0.019349150000000, 0.672290290000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.769806950000000, 0.519349150000000, 0.327709710000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.769806950000000, 0.980650850000000, 0.327709710000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.230193050000000, 0.480650850000000, 0.672290290000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.730451190000000, 0.250000000000000, 0.820908460000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.269548810000000, 0.750000000000000, 0.179091540000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.236775130000000, 0.250000000000000, 0.121321010000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.763224870000000, 0.750000000000000, 0.878678990000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.149502650748611, 0.000000000000000, 0.002088844621027 ] # a* - [ 0.000000000000000, 0.113964386553150, 0.000000000000000 ] # b* - [ 0.000300334320211, 0.000000000000000, 0.128387437117162 ] # c*unit_cell: lattice: - [ 6.689063240000000, 0.000000000000000, -0.015647600000000 ] # a - [ 0.000000000000000, 8.774671020000000, 0.000000000000000 ] # b - [ -0.108830070000000, 0.000000000000000, 7.789178660000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.657714110000000, 0.519813450000000, 0.665231400000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.342285890000000, 0.019813450000000, 0.334768600000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.342285890000000, 0.480186550000000, 0.334768600000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.657714110000000, 0.980186550000000, 0.665231400000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.975204880000000, 0.250000000000000, 0.525242980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.024795120000000, 0.750000000000000, 0.474757020000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.670747410000000, 0.250000000000000, 0.160999210000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.329252590000000, 0.750000000000000, 0.839000790000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.359713370000000, 0.250000000000000, 0.823901420000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.640286630000000, 0.750000000000000, 0.176098580000000 ] mass: 114.818000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.230193050000000, 0.019349150000000, 0.672290290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.769806950000000, 0.519349150000000, 0.327709710000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.769806950000000, 0.980650850000000, 0.327709710000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.230193050000000, 0.480650850000000, 0.672290290000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.730451190000000, 0.250000000000000, 0.820908460000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.269548810000000, 0.750000000000000, 0.179091540000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.236775130000000, 0.250000000000000, 0.121321010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.763224870000000, 0.750000000000000, 0.878678990000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 13.378126480000001, 0.000000000000000, -0.031295200000000 ] # a - [ 0.000000000000000, 8.774671020000000, 0.000000000000000 ] # b - [ -0.217660140000000, 0.000000000000000, 15.578357320000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.328857055000000, 0.519813450000000, 0.332615700000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.828857055000000, 0.519813450000000, 0.332615700000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.328857055000000, 0.519813450000000, 0.832615700000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.828857055000000, 0.519813450000000, 0.832615700000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.171142945000000, 0.019813450000000, 0.167384300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.671142945000000, 0.019813450000000, 0.167384300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.171142945000000, 0.019813450000000, 0.667384300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.671142945000000, 0.019813450000000, 0.667384300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.171142945000000, 0.480186550000000, 0.167384300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.671142945000000, 0.480186550000000, 0.167384300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.171142945000000, 0.480186550000000, 0.667384300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.671142945000000, 0.480186550000000, 0.667384300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.328857055000000, 0.980186550000000, 0.332615700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.828857055000000, 0.980186550000000, 0.332615700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.328857055000000, 0.980186550000000, 0.832615700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.828857055000000, 0.980186550000000, 0.832615700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.487602440000000, 0.250000000000000, 0.262621490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.987602440000000, 0.250000000000000, 0.262621490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.487602440000000, 0.250000000000000, 0.762621490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.987602440000000, 0.250000000000000, 0.762621490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.012397560000000, 0.750000000000000, 0.237378510000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.512397560000000, 0.750000000000000, 0.237378510000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.012397560000000, 0.750000000000000, 0.737378510000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.512397560000000, 0.750000000000000, 0.737378510000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.335373705000000, 0.250000000000000, 0.080499605000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.835373705000000, 0.250000000000000, 0.080499605000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.335373705000000, 0.250000000000000, 0.580499605000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.835373705000000, 0.250000000000000, 0.580499605000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.164626295000000, 0.750000000000000, 0.419500395000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.664626295000000, 0.750000000000000, 0.419500395000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.164626295000000, 0.750000000000000, 0.919500395000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.664626295000000, 0.750000000000000, 0.919500395000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.179856685000000, 0.250000000000000, 0.411950710000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.679856685000000, 0.250000000000000, 0.411950710000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 43 coordinates: [ 0.179856685000000, 0.250000000000000, 0.911950710000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 44 coordinates: [ 0.679856685000000, 0.250000000000000, 0.911950710000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 45 coordinates: [ 0.320143315000000, 0.750000000000000, 0.088049290000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.820143315000000, 0.750000000000000, 0.088049290000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 47 coordinates: [ 0.320143315000000, 0.750000000000000, 0.588049290000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 48 coordinates: [ 0.820143315000000, 0.750000000000000, 0.588049290000000 ] mass: 114.818000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.115096525000000, 0.019349150000000, 0.336145145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.615096525000000, 0.019349150000000, 0.336145145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.115096525000000, 0.019349150000000, 0.836145145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.615096525000000, 0.019349150000000, 0.836145145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.384903475000000, 0.519349150000000, 0.163854855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.884903475000000, 0.519349150000000, 0.163854855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.384903475000000, 0.519349150000000, 0.663854855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.884903475000000, 0.519349150000000, 0.663854855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.384903475000000, 0.980650850000000, 0.163854855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.884903475000000, 0.980650850000000, 0.163854855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.384903475000000, 0.980650850000000, 0.663854855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.884903475000000, 0.980650850000000, 0.663854855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.115096525000000, 0.480650850000000, 0.336145145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.615096525000000, 0.480650850000000, 0.336145145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.115096525000000, 0.480650850000000, 0.836145145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.615096525000000, 0.480650850000000, 0.836145145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.365225595000000, 0.250000000000000, 0.410454230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.865225595000000, 0.250000000000000, 0.410454230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.365225595000000, 0.250000000000000, 0.910454230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.865225595000000, 0.250000000000000, 0.910454230000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.134774405000000, 0.750000000000000, 0.089545770000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.634774405000000, 0.750000000000000, 0.089545770000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.134774405000000, 0.750000000000000, 0.589545770000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.634774405000000, 0.750000000000000, 0.589545770000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.118387565000000, 0.250000000000000, 0.060660505000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.618387565000000, 0.250000000000000, 0.060660505000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.118387565000000, 0.250000000000000, 0.560660505000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.618387565000000, 0.250000000000000, 0.560660505000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.381612435000000, 0.750000000000000, 0.439339495000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.881612435000000, 0.750000000000000, 0.439339495000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.381612435000000, 0.750000000000000, 0.939339495000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.881612435000000, 0.750000000000000, 0.939339495000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 0.965904180000000, 0.127324690000000, -0.071747780000000 ] - [ 0.101820940000000, 0.927275460000000, -0.096544510000000 ] - [ -0.019849550000000, 0.130313450000000, 1.109226450000000 ]- # 2 (Na) - [ 0.965904180000000, -0.127324690000000, -0.071747780000000 ] - [ -0.101820940000000, 0.927275460000000, 0.096544510000000 ] - [ -0.019849550000000, -0.130313450000000, 1.109226450000000 ]- # 3 (Na) - [ 0.965904180000000, 0.127324690000000, -0.071747780000000 ] - [ 0.101820940000000, 0.927275460000000, -0.096544510000000 ] - [ -0.019849550000000, 0.130313450000000, 1.109226450000000 ]- # 4 (Na) - [ 0.965904180000000, -0.127324690000000, -0.071747780000000 ] - [ -0.101820940000000, 0.927275460000000, 0.096544510000000 ] - [ -0.019849550000000, -0.130313450000000, 1.109226450000000 ]- # 5 (Na) - [ 1.200374390000000, 0.000000000000000, -0.050920040000000 ] - [ 0.000000000000000, 1.260855770000000, 0.000000000000000 ] - [ 0.120025210000000, 0.000000000000000, 1.337021340000000 ]- # 6 (Na) - [ 1.200374390000000, 0.000000000000000, -0.050920040000000 ] - [ 0.000000000000000, 1.260855770000000, 0.000000000000000 ] - [ 0.120025210000000, 0.000000000000000, 1.337021340000000 ]- # 7 (Na) - [ 0.988707410000000, 0.000000000000000, 0.126039780000000 ] - [ 0.000000000000000, 1.165050190000000, 0.000000000000000 ] - [ 0.053994520000000, 0.000000000000000, 0.887455880000000 ]- # 8 (Na) - [ 0.988707410000000, 0.000000000000000, 0.126039780000000 ] - [ 0.000000000000000, 1.165050190000000, 0.000000000000000 ] - [ 0.053994520000000, 0.000000000000000, 0.887455880000000 ]- # 9 (Na) - [ 1.270714810000000, -0.084735270000000, 0.071402620000000 ] - [ 0.104904450000000, 1.161987890000000, -0.188394260000000 ] - [ -0.088587800000000, -0.255976850000000, 0.946678370000000 ]- # 10 (Na) - [ 1.270714810000000, 0.084735270000000, 0.071402620000000 ] - [ -0.104904450000000, 1.161987890000000, 0.188394260000000 ] - [ -0.088587800000000, 0.255976850000000, 0.946678370000000 ]- # 11 (In) - [ 2.410517460000000, 0.000000000000000, 0.009504660000000 ] - [ 0.000000000000000, 2.474337410000000, 0.000000000000000 ] - [ -0.014778950000000, 0.000000000000000, 2.235435790000000 ]- # 12 (In) - [ 2.410517460000000, 0.000000000000000, 0.009504660000000 ] - [ 0.000000000000000, 2.474337410000000, 0.000000000000000 ] - [ -0.014778950000000, 0.000000000000000, 2.235435790000000 ]- # 13 (S) - [ -1.776984340000000, -0.195572090000000, -0.144547610000000 ] - [ -0.243798820000000, -2.405994530000000, -0.489228230000000 ] - [ -0.128665080000000, -0.279813890000000, -1.849040150000000 ]- # 14 (S) - [ -1.776984340000000, 0.195572090000000, -0.144547610000000 ] - [ 0.243798820000000, -2.405994530000000, 0.489228230000000 ] - [ -0.128665080000000, 0.279813890000000, -1.849040150000000 ]- # 15 (S) - [ -1.776984340000000, -0.195572090000000, -0.144547610000000 ] - [ -0.243798820000000, -2.405994530000000, -0.489228230000000 ] - [ -0.128665080000000, -0.279813890000000, -1.849040150000000 ]- # 16 (S) - [ -1.776984340000000, 0.195572090000000, -0.144547610000000 ] - [ 0.243798820000000, -2.405994530000000, 0.489228230000000 ] - [ -0.128665080000000, 0.279813890000000, -1.849040150000000 ]- # 17 (S) - [ -2.469700630000000, 0.000000000000000, 0.041747680000000 ] - [ 0.000000000000000, -1.551539130000000, 0.000000000000000 ] - [ 0.005165070000000, 0.000000000000000, -1.524475940000000 ]- # 18 (S) - [ -2.469700630000000, 0.000000000000000, 0.041747680000000 ] - [ 0.000000000000000, -1.551539130000000, 0.000000000000000 ] - [ 0.005165070000000, 0.000000000000000, -1.524475940000000 ]- # 19 (S) - [ -1.778453130000000, 0.000000000000000, 0.234816070000000 ] - [ 0.000000000000000, -1.553254010000000, 0.000000000000000 ] - [ 0.221211200000000, 0.000000000000000, -2.402488040000000 ]- # 20 (S) - [ -1.778453130000000, 0.000000000000000, 0.234816070000000 ] - [ 0.000000000000000, -1.553254010000000, 0.000000000000000 ] - [ 0.221211200000000, 0.000000000000000, -2.402488040000000 ]dielectric_constant: - [ 4.428536530000000, 0.000000000000000, 0.007968640000000 ] - [ 0.000000000000000, 4.254463300000000, 0.000000000000000 ] - 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