# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23824821-eaa8-4007-b4a9-d352f9eb7daf/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 LaDyO3 / Pna2_1 (33) / materials id 756272](https://mdr.nims.go.jp/datasets/b4040916-774e-4adc-aec2-ebd5f5d5a7c1) ## 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: - [ 6.048165410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.844165950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.463103950000001 ] # c points: - symbol: La # 1 coordinates: [ 0.949657730000000, 0.516952890000000, 0.494540970000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.550342270000000, 0.016952890000000, 0.994540970000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.449657730000000, 0.983047110000000, 0.494540970000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.050342270000000, 0.483047110000000, 0.994540970000000 ] mass: 138.905470 - symbol: Dy # 5 coordinates: [ 0.999865020000000, 0.000000640000000, 0.744661050000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.500134980000000, 0.500000640000000, 0.244661050000000 ] mass: 162.500000 - symbol: Dy # 7 coordinates: [ 0.499865020000000, 0.499999360000000, 0.744661050000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.000134980000000, 0.999999360000000, 0.244661050000000 ] mass: 162.500000 - symbol: O # 9 coordinates: [ 0.939248820000000, 0.868264110000000, 0.994731670000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.805768520000000, 0.307395890000000, 0.174128530000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.804924460000000, 0.306879900000000, 0.815736780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.695075540000000, 0.806879900000000, 0.315736780000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.694231480000000, 0.807395890000000, 0.674128530000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.560751180000000, 0.368264110000000, 0.494731670000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.439248820000000, 0.631735890000000, 0.994731670000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.305768520000000, 0.192604110000000, 0.174128530000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.304924460000000, 0.193120100000000, 0.815736780000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.195075540000000, 0.693120100000000, 0.315736780000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.194231480000000, 0.692604110000000, 0.674128530000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.060751180000000, 0.131735890000000, 0.494731670000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.165339393388052, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.171110815222487, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118159957139602 ] # c*unit_cell: lattice: - [ 6.048165410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.844165950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.463103950000001 ] # c points: - symbol: La # 1 coordinates: [ 0.949657730000000, 0.516952890000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.550342270000000, 0.016952890000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.449657730000000, 0.983047110000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.050342270000000, 0.483047110000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.999865020000000, 0.000000640000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.500134980000000, 0.500000640000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.499865020000000, 0.499999360000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.000134980000000, 0.999999360000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.939248820000000, 0.868264110000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.805768520000000, 0.307395890000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.804924460000000, 0.306879900000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.695075540000000, 0.806879900000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.694231480000000, 0.807395890000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.560751180000000, 0.368264110000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.439248820000000, 0.631735890000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.305768520000000, 0.192604110000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.304924460000000, 0.193120100000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.195075540000000, 0.693120100000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.194231480000000, 0.692604110000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.060751180000000, 0.131735890000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.096330820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.688331900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.463103950000001 ] # c points: - symbol: La # 1 coordinates: [ 0.474828865000000, 0.258476445000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.974828865000000, 0.258476445000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.474828865000000, 0.758476445000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.974828865000000, 0.758476445000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.275171135000000, 0.008476445000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.775171135000000, 0.008476445000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.275171135000000, 0.508476445000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.775171135000000, 0.508476445000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.224828865000000, 0.491523555000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.724828865000000, 0.491523555000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.224828865000000, 0.991523555000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.724828865000000, 0.991523555000000, 0.494540970000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.025171135000000, 0.241523555000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.525171135000000, 0.241523555000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.025171135000000, 0.741523555000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.525171135000000, 0.741523555000000, 0.994540970000000 ] mass: 138.905470 reduced_to: 13 - symbol: Dy # 17 coordinates: [ 0.499932510000000, 0.000000320000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.999932510000000, 0.000000320000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.499932510000000, 0.500000320000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 20 coordinates: [ 0.999932510000000, 0.500000320000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 21 coordinates: [ 0.250067490000000, 0.250000320000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.750067490000000, 0.250000320000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 23 coordinates: [ 0.250067490000000, 0.750000320000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 24 coordinates: [ 0.750067490000000, 0.750000320000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 25 coordinates: [ 0.249932510000000, 0.249999680000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.749932510000000, 0.249999680000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.249932510000000, 0.749999680000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.749932510000000, 0.749999680000000, 0.744661050000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.000067490000000, 0.499999680000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 30 coordinates: [ 0.500067490000000, 0.499999680000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 31 coordinates: [ 0.000067490000000, 0.999999680000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 32 coordinates: [ 0.500067490000000, 0.999999680000000, 0.244661050000000 ] mass: 162.500000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.469624410000000, 0.434132055000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.969624410000000, 0.434132055000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.469624410000000, 0.934132055000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.969624410000000, 0.934132055000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.402884260000000, 0.153697945000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.902884260000000, 0.153697945000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.402884260000000, 0.653697945000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.902884260000000, 0.653697945000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.402462230000000, 0.153439950000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.902462230000000, 0.153439950000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.402462230000000, 0.653439950000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.902462230000000, 0.653439950000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.347537770000000, 0.403439950000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.847537770000000, 0.403439950000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.347537770000000, 0.903439950000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.847537770000000, 0.903439950000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.347115740000000, 0.403697945000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.847115740000000, 0.403697945000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.347115740000000, 0.903697945000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.847115740000000, 0.903697945000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.280375590000000, 0.184132055000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.780375590000000, 0.184132055000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.280375590000000, 0.684132055000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.780375590000000, 0.684132055000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.219624410000000, 0.315867945000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.719624410000000, 0.315867945000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.219624410000000, 0.815867945000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.719624410000000, 0.815867945000000, 0.994731670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.152884260000000, 0.096302055000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.652884260000000, 0.096302055000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.152884260000000, 0.596302055000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.652884260000000, 0.596302055000000, 0.174128530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.152462230000000, 0.096560050000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.652462230000000, 0.096560050000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.152462230000000, 0.596560050000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.652462230000000, 0.596560050000000, 0.815736780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.097537770000000, 0.346560050000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.597537770000000, 0.346560050000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.097537770000000, 0.846560050000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.597537770000000, 0.846560050000000, 0.315736780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.097115740000000, 0.346302055000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.597115740000000, 0.346302055000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.097115740000000, 0.846302055000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.597115740000000, 0.846302055000000, 0.674128530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.030375590000000, 0.065867945000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.530375590000000, 0.065867945000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.030375590000000, 0.565867945000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.530375590000000, 0.565867945000000, 0.494731670000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (La) - [ 4.262261220000000, 0.167019540000000, 0.003455850000000 ] - [ 0.366057980000000, 4.378759450000000, -0.001877480000000 ] - [ 0.004080420000000, -0.000842390000000, 3.668439560000000 ]- # 2 (La) - [ 4.262261220000000, -0.167019540000000, -0.003455850000000 ] - [ -0.366057980000000, 4.378759450000000, -0.001877480000000 ] - [ -0.004080420000000, -0.000842390000000, 3.668439560000000 ]- # 3 (La) - [ 4.262261220000000, -0.167019540000000, 0.003455850000000 ] - [ -0.366057980000000, 4.378759450000000, 0.001877480000000 ] - [ 0.004080420000000, 0.000842390000000, 3.668439560000000 ]- # 4 (La) - [ 4.262261220000000, 0.167019540000000, -0.003455850000000 ] - [ 0.366057980000000, 4.378759450000000, 0.001877480000000 ] - [ -0.004080420000000, 0.000842390000000, 3.668439560000000 ]- # 5 (Dy) - [ 4.001500230000000, 0.214290670000000, -0.189354420000000 ] - [ 0.093157370000000, 4.054323200000000, 0.127630910000000 ] - [ -0.128432680000000, 0.289243950000000, 3.939295620000000 ]- # 6 (Dy) - [ 4.001500230000000, -0.214290670000000, 0.189354420000000 ] - [ -0.093157370000000, 4.054323200000000, 0.127630910000000 ] - [ 0.128432680000000, 0.289243950000000, 3.939295620000000 ]- # 7 (Dy) - [ 4.001500230000000, -0.214290670000000, -0.189354420000000 ] - [ -0.093157370000000, 4.054323200000000, -0.127630910000000 ] - [ -0.128432680000000, -0.289243950000000, 3.939295620000000 ]- # 8 (Dy) - [ 4.001500230000000, 0.214290670000000, 0.189354420000000 ] - [ 0.093157370000000, 4.054323200000000, -0.127630910000000 ] - [ 0.128432680000000, -0.289243950000000, 3.939295620000000 ]- # 9 (O) - [ -2.361746700000000, 0.500134120000000, -0.001386010000000 ] - [ 0.540392590000000, -2.944223540000000, -0.001229210000000 ] - [ -0.001289990000000, -0.001966470000000, -2.912755890000000 ]- # 10 (O) - [ -2.948801480000000, 0.269276190000000, 0.292273680000000 ] - [ 0.250353640000000, -2.743056890000000, 0.125640500000000 ] - [ 0.364136550000000, 0.148530870000000, -2.350177740000000 ]- # 11 (O) - [ -2.953213250000000, 0.264002860000000, -0.291006070000000 ] - [ 0.246325820000000, -2.745802230000000, -0.123657770000000 ] - [ -0.361207730000000, -0.145096180000000, -2.344801540000000 ]- # 12 (O) - [ -2.953213250000000, -0.264002860000000, 0.291006070000000 ] - [ -0.246325820000000, -2.745802230000000, -0.123657770000000 ] - [ 0.361207730000000, -0.145096180000000, -2.344801540000000 ]- # 13 (O) - [ -2.948801480000000, -0.269276190000000, -0.292273680000000 ] - [ -0.250353640000000, -2.743056890000000, 0.125640500000000 ] - [ -0.364136550000000, 0.148530870000000, -2.350177740000000 ]- # 14 (O) - [ -2.361746700000000, -0.500134120000000, 0.001386010000000 ] - [ -0.540392590000000, -2.944223540000000, -0.001229210000000 ] - [ 0.001289990000000, -0.001966470000000, -2.912755890000000 ]- # 15 (O) - [ -2.361746700000000, -0.500134120000000, -0.001386010000000 ] - [ -0.540392590000000, -2.944223540000000, 0.001229210000000 ] - [ -0.001289990000000, 0.001966470000000, -2.912755890000000 ]- # 16 (O) - [ -2.948801480000000, -0.269276190000000, 0.292273680000000 ] - [ -0.250353640000000, -2.743056890000000, -0.125640500000000 ] - [ 0.364136550000000, -0.148530870000000, -2.350177740000000 ]- # 17 (O) - [ -2.953213250000000, -0.264002860000000, -0.291006070000000 ] - [ -0.246325820000000, -2.745802230000000, 0.123657770000000 ] - [ -0.361207730000000, 0.145096180000000, -2.344801540000000 ]- # 18 (O) - [ -2.953213250000000, 0.264002860000000, 0.291006070000000 ] - [ 0.246325820000000, -2.745802230000000, 0.123657770000000 ] - [ 0.361207730000000, 0.145096180000000, -2.344801540000000 ]- # 19 (O) - [ -2.948801480000000, 0.269276190000000, -0.292273680000000 ] - [ 0.250353640000000, -2.743056890000000, -0.125640500000000 ] - [ -0.364136550000000, -0.148530870000000, -2.350177740000000 ]- # 20 (O) - [ -2.361746700000000, 0.500134120000000, 0.001386010000000 ] - [ 0.540392590000000, -2.944223540000000, 0.001229210000000 ] - [ 0.001289990000000, 0.001966470000000, -2.912755890000000 ]dielectric_constant: - [ 4.725820210000000, 0.000000000000000, 0.000000000000000 ] - 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