# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ba6bca4-164e-47bc-bf84-6e8df82d50c1/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 PrBS3 / Pna2_1 (33) / materials id 862754](https://mdr.nims.go.jp/datasets/ea8ae5e6-88c6-43f1-9145-8352658fa176) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.562411110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.921492770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.867382380000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.114261390000000, 0.927765460000000, 0.433349290000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.885738610000000, 0.072234540000000, 0.933349290000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.385738610000000, 0.427765460000000, 0.933349290000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.614261390000000, 0.572234540000000, 0.433349290000000 ] mass: 140.907650 - symbol: B # 5 coordinates: [ 0.146728370000000, 0.403314590000000, 0.604689410000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.853271630000000, 0.596685410000000, 0.104689410000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.353271630000000, 0.903314590000000, 0.104689410000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.646728370000000, 0.096685410000000, 0.604689410000000 ] mass: 10.811000 - symbol: S # 9 coordinates: [ 0.174417600000000, 0.159204200000000, 0.726855720000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.825582400000000, 0.840795800000000, 0.226855720000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.325582400000000, 0.659204200000000, 0.226855720000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.674417600000000, 0.340795800000000, 0.726855720000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.799449190000000, 0.864107490000000, 0.636694630000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.200550810000000, 0.135892510000000, 0.136694630000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.700550810000000, 0.364107490000000, 0.136694630000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.299449190000000, 0.635892510000000, 0.636694630000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.000089740000000, 0.407900350000000, 0.444230940000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.999910260000000, 0.592099650000000, 0.944230940000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.499910260000000, 0.907900350000000, 0.944230940000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.500089740000000, 0.092099650000000, 0.444230940000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.132232959231437, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168876335552800, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112772851913487 ] # c*unit_cell: lattice: - [ 7.562411110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.921492770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.867382380000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.114261390000000, 0.927765460000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.885738610000000, 0.072234540000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.385738610000000, 0.427765460000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.614261390000000, 0.572234540000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.146728370000000, 0.403314590000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.853271630000000, 0.596685410000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.353271630000000, 0.903314590000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.646728370000000, 0.096685410000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.174417600000000, 0.159204200000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.825582400000000, 0.840795800000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.325582400000000, 0.659204200000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.674417600000000, 0.340795800000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.799449190000000, 0.864107490000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.200550810000000, 0.135892510000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.700550810000000, 0.364107490000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.299449190000000, 0.635892510000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.000089740000000, 0.407900350000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.999910260000000, 0.592099650000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.499910260000000, 0.907900350000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.500089740000000, 0.092099650000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 15.124822220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.842985540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.867382380000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.057130695000000, 0.463882730000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.557130695000000, 0.463882730000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.057130695000000, 0.963882730000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.557130695000000, 0.963882730000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.442869305000000, 0.036117270000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.942869305000000, 0.036117270000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.442869305000000, 0.536117270000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.942869305000000, 0.536117270000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.192869305000000, 0.213882730000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.692869305000000, 0.213882730000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.192869305000000, 0.713882730000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.692869305000000, 0.713882730000000, 0.933349290000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.307130695000000, 0.286117270000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.807130695000000, 0.286117270000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.307130695000000, 0.786117270000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.807130695000000, 0.786117270000000, 0.433349290000000 ] mass: 140.907650 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.073364185000000, 0.201657295000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.573364185000000, 0.201657295000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.073364185000000, 0.701657295000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.573364185000000, 0.701657295000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.426635815000000, 0.298342705000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.926635815000000, 0.298342705000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.426635815000000, 0.798342705000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.926635815000000, 0.798342705000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.176635815000000, 0.451657295000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.676635815000000, 0.451657295000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.176635815000000, 0.951657295000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.676635815000000, 0.951657295000000, 0.104689410000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.323364185000000, 0.048342705000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.823364185000000, 0.048342705000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.323364185000000, 0.548342705000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.823364185000000, 0.548342705000000, 0.604689410000000 ] mass: 10.811000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.087208800000000, 0.079602100000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.587208800000000, 0.079602100000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.087208800000000, 0.579602100000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.587208800000000, 0.579602100000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.412791200000000, 0.420397900000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.912791200000000, 0.420397900000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.412791200000000, 0.920397900000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.912791200000000, 0.920397900000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.162791200000000, 0.329602100000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.662791200000000, 0.329602100000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.162791200000000, 0.829602100000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.662791200000000, 0.829602100000000, 0.226855720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.337208800000000, 0.170397900000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.837208800000000, 0.170397900000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.337208800000000, 0.670397900000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.837208800000000, 0.670397900000000, 0.726855720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.399724595000000, 0.432053745000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.899724595000000, 0.432053745000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.399724595000000, 0.932053745000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.899724595000000, 0.932053745000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.100275405000000, 0.067946255000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.600275405000000, 0.067946255000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.100275405000000, 0.567946255000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.600275405000000, 0.567946255000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.350275405000000, 0.182053745000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.850275405000000, 0.182053745000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.350275405000000, 0.682053745000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.850275405000000, 0.682053745000000, 0.136694630000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.149724595000000, 0.317946255000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.649724595000000, 0.317946255000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.149724595000000, 0.817946255000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.649724595000000, 0.817946255000000, 0.636694630000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.000044870000000, 0.203950175000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500044870000000, 0.203950175000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000044870000000, 0.703950175000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500044870000000, 0.703950175000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.499955130000000, 0.296049825000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.999955130000000, 0.296049825000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.499955130000000, 0.796049825000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.999955130000000, 0.796049825000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.249955130000000, 0.453950175000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.749955130000000, 0.453950175000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.249955130000000, 0.953950175000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.749955130000000, 0.953950175000000, 0.944230940000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.250044870000000, 0.046049825000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.750044870000000, 0.046049825000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.250044870000000, 0.546049825000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.750044870000000, 0.546049825000000, 0.444230940000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Pr) - [ 3.678044680000000, 0.043920800000000, -0.356143660000000 ] - [ 0.109709990000000, 4.129883830000000, 0.465552270000000 ] - [ 0.184932120000000, 0.249055770000000, 4.220249960000000 ]- # 2 (Pr) - [ 3.678044680000000, 0.043920800000000, 0.356143660000000 ] - [ 0.109709990000000, 4.129883830000000, -0.465552270000000 ] - [ -0.184932120000000, -0.249055770000000, 4.220249960000000 ]- # 3 (Pr) - [ 3.678044680000000, -0.043920800000000, 0.356143660000000 ] - [ -0.109709990000000, 4.129883830000000, 0.465552270000000 ] - [ -0.184932120000000, 0.249055770000000, 4.220249960000000 ]- # 4 (Pr) - [ 3.678044680000000, -0.043920800000000, -0.356143660000000 ] - [ -0.109709990000000, 4.129883830000000, -0.465552270000000 ] - [ 0.184932120000000, -0.249055770000000, 4.220249960000000 ]- # 5 (B) - [ 1.308250310000000, 0.983666950000000, 1.014227110000000 ] - [ 0.703714910000000, 1.895469920000000, -0.615659500000000 ] - [ 0.898671050000000, -0.986714750000000, 1.722383010000000 ]- # 6 (B) - [ 1.308250310000000, 0.983666950000000, -1.014227110000000 ] - [ 0.703714910000000, 1.895469920000000, 0.615659500000000 ] - [ -0.898671050000000, 0.986714750000000, 1.722383010000000 ]- # 7 (B) - [ 1.308250310000000, -0.983666950000000, -1.014227110000000 ] - [ -0.703714910000000, 1.895469920000000, -0.615659500000000 ] - [ -0.898671050000000, -0.986714750000000, 1.722383010000000 ]- # 8 (B) - [ 1.308250310000000, -0.983666950000000, 1.014227110000000 ] - [ -0.703714910000000, 1.895469920000000, 0.615659500000000 ] - [ 0.898671050000000, 0.986714750000000, 1.722383010000000 ]- # 9 (S) - [ -1.170476840000000, -0.560999980000000, 0.080190870000000 ] - [ -0.489729080000000, -1.962356270000000, 0.166139410000000 ] - [ -0.170853980000000, 0.313772240000000, -2.609555450000000 ]- # 10 (S) - [ -1.170476840000000, -0.560999980000000, -0.080190870000000 ] - [ -0.489729080000000, -1.962356270000000, -0.166139410000000 ] - [ 0.170853980000000, -0.313772240000000, -2.609555450000000 ]- # 11 (S) - [ -1.170476840000000, 0.560999980000000, -0.080190870000000 ] - [ 0.489729080000000, -1.962356270000000, 0.166139410000000 ] - [ 0.170853980000000, 0.313772240000000, -2.609555450000000 ]- # 12 (S) - [ -1.170476840000000, 0.560999980000000, 0.080190870000000 ] - [ 0.489729080000000, -1.962356270000000, -0.166139410000000 ] - [ -0.170853980000000, -0.313772240000000, -2.609555450000000 ]- # 13 (S) - [ -1.825316060000000, 0.443540960000000, -0.041761710000000 ] - [ 0.423499310000000, -1.808678350000000, -0.620151980000000 ] - [ -0.207284700000000, -0.657713480000000, -1.786710190000000 ]- # 14 (S) - [ -1.825316060000000, 0.443540960000000, 0.041761710000000 ] - [ 0.423499310000000, -1.808678350000000, 0.620151980000000 ] - [ 0.207284700000000, 0.657713480000000, -1.786710190000000 ]- # 15 (S) - [ -1.825316060000000, -0.443540960000000, 0.041761710000000 ] - [ -0.423499310000000, -1.808678350000000, -0.620151980000000 ] - [ 0.207284700000000, -0.657713480000000, -1.786710190000000 ]- # 16 (S) - [ -1.825316060000000, -0.443540960000000, -0.041761710000000 ] - [ -0.423499310000000, -1.808678350000000, 0.620151980000000 ] - [ -0.207284700000000, 0.657713480000000, -1.786710190000000 ]- # 17 (S) - [ -1.990502080000000, 0.249231480000000, -0.850922890000000 ] - [ 0.272910130000000, -2.254319110000000, 0.098072660000000 ] - [ -0.890251500000000, 0.140585590000000, -1.546367330000000 ]- # 18 (S) - [ -1.990502080000000, 0.249231480000000, 0.850922890000000 ] - [ 0.272910130000000, -2.254319110000000, -0.098072660000000 ] - [ 0.890251500000000, -0.140585590000000, -1.546367330000000 ]- # 19 (S) - [ -1.990502080000000, -0.249231480000000, 0.850922890000000 ] - [ -0.272910130000000, -2.254319110000000, 0.098072660000000 ] - [ 0.890251500000000, 0.140585590000000, -1.546367330000000 ]- # 20 (S) - [ -1.990502080000000, -0.249231480000000, -0.850922890000000 ] - [ -0.272910130000000, -2.254319110000000, -0.098072660000000 ] - [ -0.890251500000000, -0.140585590000000, -1.546367330000000 ]dielectric_constant: - [ 6.640404660000000, 0.000000000000000, 0.000000000000000 ] - 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