# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33fcc513-5a27-4535-803b-5e5bbffcc722/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 Ba3SiO / Pnma (62) / materials id 755363](https://mdr.nims.go.jp/datasets/f62d7c2e-177d-4312-9bbb-c01ecacf46d8) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.611105310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.671318720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.459791360000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.479864390000000, 0.250000000000000, 0.079167380000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.210362260000000, 0.541286570000000, 0.209166760000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.210362260000000, 0.958713430000000, 0.209166760000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.710362260000000, 0.541286570000000, 0.290833240000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.710362260000000, 0.958713430000000, 0.290833240000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.979864390000000, 0.250000000000000, 0.420832620000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.020135610000000, 0.750000000000000, 0.579167380000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.289637740000000, 0.041286570000000, 0.709166760000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.289637740000000, 0.458713430000000, 0.709166760000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.789637740000000, 0.041286570000000, 0.790833240000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.789637740000000, 0.458713430000000, 0.790833240000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.520135610000000, 0.750000000000000, 0.920832620000000 ] mass: 137.327000 - symbol: Si # 13 coordinates: [ 0.958826530000000, 0.750000000000000, 0.013324480000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.458826530000000, 0.750000000000000, 0.486675520000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.541173470000000, 0.250000000000000, 0.513324480000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.041173470000000, 0.250000000000000, 0.986675520000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.131386961455668, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.093709130636855, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134052006516172 ] # c*unit_cell: lattice: - [ 7.611105310000000, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 10.671318720000000, 0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 7.459791360000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.479864390000000, 0.250000000000000, 0.079167380000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.210362260000000, 0.541286570000000, 0.209166760000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.210362260000000, 0.958713430000000, 0.209166760000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.710362260000000, 0.541286570000000, 0.290833240000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.710362260000000, 0.958713430000000, 0.290833240000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.979864390000000, 0.250000000000000, 0.420832620000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.020135610000000, 0.750000000000000, 0.579167380000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.289637740000000, 0.041286570000000, 0.709166760000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.289637740000000, 0.458713430000000, 0.709166760000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.789637740000000, 0.041286570000000, 0.790833240000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.789637740000000, 0.458713430000000, 0.790833240000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.520135610000000, 0.750000000000000, 0.920832620000000 ] mass: 137.327000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.958826530000000, 0.750000000000000, 0.013324480000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.458826530000000, 0.750000000000000, 0.486675520000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.541173470000000, 0.250000000000000, 0.513324480000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.041173470000000, 0.250000000000000, 0.986675520000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 15.222210620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.671318720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.919582719999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.239932195000000, 0.250000000000000, 0.039583690000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.739932195000000, 0.250000000000000, 0.039583690000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.239932195000000, 0.250000000000000, 0.539583690000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.739932195000000, 0.250000000000000, 0.539583690000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.105181130000000, 0.541286570000000, 0.104583380000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.605181130000000, 0.541286570000000, 0.104583380000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.105181130000000, 0.541286570000000, 0.604583380000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.605181130000000, 0.541286570000000, 0.604583380000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.105181130000000, 0.958713430000000, 0.104583380000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.605181130000000, 0.958713430000000, 0.104583380000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.105181130000000, 0.958713430000000, 0.604583380000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.605181130000000, 0.958713430000000, 0.604583380000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.355181130000000, 0.541286570000000, 0.145416620000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.855181130000000, 0.541286570000000, 0.145416620000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.355181130000000, 0.541286570000000, 0.645416620000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.855181130000000, 0.541286570000000, 0.645416620000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.355181130000000, 0.958713430000000, 0.145416620000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.855181130000000, 0.958713430000000, 0.145416620000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.355181130000000, 0.958713430000000, 0.645416620000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.855181130000000, 0.958713430000000, 0.645416620000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.489932195000000, 0.250000000000000, 0.210416310000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.989932195000000, 0.250000000000000, 0.210416310000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.489932195000000, 0.250000000000000, 0.710416310000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.989932195000000, 0.250000000000000, 0.710416310000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.010067805000000, 0.750000000000000, 0.289583690000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.510067805000000, 0.750000000000000, 0.289583690000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.010067805000000, 0.750000000000000, 0.789583690000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.510067805000000, 0.750000000000000, 0.789583690000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.144818870000000, 0.041286570000000, 0.354583380000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.644818870000000, 0.041286570000000, 0.354583380000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.144818870000000, 0.041286570000000, 0.854583380000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.644818870000000, 0.041286570000000, 0.854583380000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.144818870000000, 0.458713430000000, 0.354583380000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.644818870000000, 0.458713430000000, 0.354583380000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.144818870000000, 0.458713430000000, 0.854583380000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.644818870000000, 0.458713430000000, 0.854583380000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.394818870000000, 0.041286570000000, 0.395416620000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.894818870000000, 0.041286570000000, 0.395416620000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.394818870000000, 0.041286570000000, 0.895416620000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.894818870000000, 0.041286570000000, 0.895416620000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.394818870000000, 0.458713430000000, 0.395416620000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.894818870000000, 0.458713430000000, 0.395416620000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.394818870000000, 0.458713430000000, 0.895416620000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.894818870000000, 0.458713430000000, 0.895416620000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.260067805000000, 0.750000000000000, 0.460416310000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.760067805000000, 0.750000000000000, 0.460416310000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.260067805000000, 0.750000000000000, 0.960416310000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.760067805000000, 0.750000000000000, 0.960416310000000 ] mass: 137.327000 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.479413265000000, 0.750000000000000, 0.006662240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.979413265000000, 0.750000000000000, 0.006662240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.479413265000000, 0.750000000000000, 0.506662240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.979413265000000, 0.750000000000000, 0.506662240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.229413265000000, 0.750000000000000, 0.243337760000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.729413265000000, 0.750000000000000, 0.243337760000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.229413265000000, 0.750000000000000, 0.743337760000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.729413265000000, 0.750000000000000, 0.743337760000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.270586735000000, 0.250000000000000, 0.256662240000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.770586735000000, 0.250000000000000, 0.256662240000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.270586735000000, 0.250000000000000, 0.756662240000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.770586735000000, 0.250000000000000, 0.756662240000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.020586735000000, 0.250000000000000, 0.493337760000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.520586735000000, 0.250000000000000, 0.493337760000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.020586735000000, 0.250000000000000, 0.993337760000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.520586735000000, 0.250000000000000, 0.993337760000000 ] mass: 28.085500 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.309830080000000, 0.000000000000000, 0.283054320000000 ] - [ 0.000000000000000, 2.770766950000000, 0.000000000000000 ] - [ 0.698648770000000, 0.000000000000000, 2.183546890000000 ]- # 2 (Ba) - [ 2.593706310000000, 0.367333550000000, -0.026367800000000 ] - [ -0.315491250000000, 2.868271530000000, 0.344113820000000 ] - [ 0.267234030000000, 0.207772300000000, 2.788931890000000 ]- # 3 (Ba) - [ 2.593706310000000, -0.367333550000000, -0.026367800000000 ] - [ 0.315491250000000, 2.868271530000000, -0.344113820000000 ] - [ 0.267234030000000, -0.207772300000000, 2.788931890000000 ]- # 4 (Ba) - [ 2.593706310000000, 0.367333550000000, 0.026367800000000 ] - [ -0.315491250000000, 2.868271530000000, -0.344113820000000 ] - [ -0.267234030000000, -0.207772300000000, 2.788931890000000 ]- # 5 (Ba) - [ 2.593706310000000, -0.367333550000000, 0.026367800000000 ] - [ 0.315491250000000, 2.868271530000000, 0.344113820000000 ] - [ -0.267234030000000, 0.207772300000000, 2.788931890000000 ]- # 6 (Ba) - [ 2.309830080000000, 0.000000000000000, -0.283054320000000 ] - [ 0.000000000000000, 2.770766950000000, 0.000000000000000 ] - [ -0.698648770000000, 0.000000000000000, 2.183546890000000 ]- # 7 (Ba) - [ 2.309830080000000, 0.000000000000000, -0.283054320000000 ] - [ 0.000000000000000, 2.770766950000000, 0.000000000000000 ] - [ -0.698648770000000, 0.000000000000000, 2.183546890000000 ]- # 8 (Ba) - [ 2.593706310000000, -0.367333550000000, 0.026367800000000 ] - [ 0.315491250000000, 2.868271530000000, 0.344113820000000 ] - [ -0.267234030000000, 0.207772300000000, 2.788931890000000 ]- # 9 (Ba) - [ 2.593706310000000, 0.367333550000000, 0.026367800000000 ] - [ -0.315491250000000, 2.868271530000000, -0.344113820000000 ] - [ -0.267234030000000, -0.207772300000000, 2.788931890000000 ]- # 10 (Ba) - [ 2.593706310000000, -0.367333550000000, -0.026367800000000 ] - [ 0.315491250000000, 2.868271530000000, -0.344113820000000 ] - [ 0.267234030000000, -0.207772300000000, 2.788931890000000 ]- # 11 (Ba) - [ 2.593706310000000, 0.367333550000000, -0.026367800000000 ] - [ -0.315491250000000, 2.868271530000000, 0.344113820000000 ] - [ 0.267234030000000, 0.207772300000000, 2.788931890000000 ]- # 12 (Ba) - [ 2.309830080000000, 0.000000000000000, 0.283054320000000 ] - [ 0.000000000000000, 2.770766950000000, 0.000000000000000 ] - [ 0.698648770000000, 0.000000000000000, 2.183546890000000 ]- # 13 (Si) - [ -4.634766900000000, 0.000000000000000, 0.268971600000000 ] - [ 0.000000000000000, -5.575063600000000, 0.000000000000000 ] - [ -0.224141670000000, 0.000000000000000, -5.020644380000000 ]- # 14 (Si) - [ -4.634766900000000, 0.000000000000000, -0.268971600000000 ] - [ 0.000000000000000, -5.575063600000000, 0.000000000000000 ] - [ 0.224141670000000, 0.000000000000000, -5.020644380000000 ]- # 15 (Si) - [ -4.634766900000000, 0.000000000000000, -0.268971600000000 ] - [ 0.000000000000000, -5.575063600000000, 0.000000000000000 ] - [ 0.224141670000000, 0.000000000000000, -5.020644380000000 ]- # 16 (Si) - [ -4.634766900000000, 0.000000000000000, 0.268971600000000 ] - [ 0.000000000000000, -5.575063600000000, 0.000000000000000 ] - [ -0.224141670000000, 0.000000000000000, -5.020644380000000 ]- # 17 (O) - [ -2.862475800000000, 0.649683760000000, 0.205976300000000 ] - [ 0.155470540000000, -2.932246410000000, 0.725256510000000 ] - [ -0.104030810000000, -0.067125840000000, -2.740766290000000 ]- # 18 (O) - [ -2.862475800000000, -0.649683760000000, 0.205976300000000 ] - [ -0.155470540000000, -2.932246410000000, -0.725256510000000 ] - [ -0.104030810000000, 0.067125840000000, -2.740766290000000 ]- # 19 (O) - [ -2.862475800000000, 0.649683760000000, -0.205976300000000 ] - [ 0.155470540000000, -2.932246410000000, -0.725256510000000 ] - [ 0.104030810000000, 0.067125840000000, -2.740766290000000 ]- # 20 (O) - [ -2.862475800000000, -0.649683760000000, -0.205976300000000 ] - [ -0.155470540000000, -2.932246410000000, 0.725256510000000 ] - [ 0.104030810000000, -0.067125840000000, -2.740766290000000 ]dielectric_constant: - [ 19.097663460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 23.502817770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 19.762380400000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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