# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d369699c-3436-4e5e-834f-0259c5ce17e7/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 Li2HfO3 / C2/m (12) / materials id 756597](https://mdr.nims.go.jp/datasets/d04c38ed-43a4-4d25-8361-26f6ee612e19) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.671711100000000, -4.594241720000000, -0.005177670000000 ] # a - [ 2.671711100000000, 4.594241720000000, -0.005177670000000 ] # b - [ -1.810672550000000, 0.000000000000000, 4.868551740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.154742190000000, 0.845257810000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.845257810000000, 0.154742190000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Hf # 5 coordinates: [ 0.667829340000000, 0.332170660000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.332170660000000, 0.667829340000000, 0.500000000000000 ] mass: 178.490000 - symbol: O # 7 coordinates: [ 0.920147380000000, 0.569761260000000, 0.267267090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.079852620000000, 0.430238740000000, 0.732732910000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.569761260000000, 0.920147380000000, 0.267267090000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.726890430000000, 0.726890430000000, 0.739546240000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.430238740000000, 0.079852620000000, 0.732732910000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.273109570000000, 0.273109570000000, 0.260453760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187280965826649, -0.108831887931225, 0.069652028379142 ] # a* - [ 0.187280965826649, 0.108831887931225, 0.069652028379142 ] # b* - [ 0.000398343938862, 0.000000000000000, 0.205548040542249 ] # c*unit_cell: lattice: - [ 5.343422200000000, 0.000000000000000, -0.010355340000000 ] # a - [ 0.000000000000000, 9.188483440000001, 0.000000000000000 ] # b - [ -1.810672550000000, 0.000000000000000, 4.868551740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.845257810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.654742190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.345257810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.154742190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Hf # 9 coordinates: [ 0.500000000000000, 0.832170660000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.000000000000000, 0.667829340000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.000000000000000, 0.332170660000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 12 coordinates: [ 0.500000000000000, 0.167829340000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.744954320000000, 0.824806940000000, 0.267267090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.755045680000000, 0.675193060000000, 0.732732910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.744954320000000, 0.175193060000000, 0.267267090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.726890430000000, 0.000000000000000, 0.739546240000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.755045680000000, 0.324806940000000, 0.732732910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.773109570000000, 0.500000000000000, 0.260453760000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.244954320000000, 0.324806940000000, 0.267267090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.255045680000000, 0.175193060000000, 0.732732910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.244954320000000, 0.675193060000000, 0.267267090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.226890430000000, 0.500000000000000, 0.739546240000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.255045680000000, 0.824806940000000, 0.732732910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.273109570000000, 0.000000000000000, 0.260453760000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.686844400000000, 0.000000000000000, -0.020710680000000 ] # a - [ 0.000000000000000, 9.188483440000001, 0.000000000000000 ] # b - [ -3.621345100000000, 0.000000000000000, 9.737103480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.845257810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.845257810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.845257810000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.845257810000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.654742190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.654742190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.654742190000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.654742190000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.345257810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.345257810000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.345257810000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.345257810000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.154742190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.154742190000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.154742190000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.154742190000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Hf # 33 coordinates: [ 0.250000000000000, 0.832170660000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.750000000000000, 0.832170660000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.250000000000000, 0.832170660000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.750000000000000, 0.832170660000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 37 coordinates: [ 0.000000000000000, 0.667829340000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 38 coordinates: [ 0.500000000000000, 0.667829340000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 39 coordinates: [ 0.000000000000000, 0.667829340000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 40 coordinates: [ 0.500000000000000, 0.667829340000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 41 coordinates: [ 0.000000000000000, 0.332170660000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 42 coordinates: [ 0.500000000000000, 0.332170660000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 43 coordinates: [ 0.000000000000000, 0.332170660000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 44 coordinates: [ 0.500000000000000, 0.332170660000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 45 coordinates: [ 0.250000000000000, 0.167829340000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 46 coordinates: [ 0.750000000000000, 0.167829340000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 47 coordinates: [ 0.250000000000000, 0.167829340000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 48 coordinates: [ 0.750000000000000, 0.167829340000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.372477160000000, 0.824806940000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.872477160000000, 0.824806940000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.372477160000000, 0.824806940000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.872477160000000, 0.824806940000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.377522840000000, 0.675193060000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.877522840000000, 0.675193060000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.377522840000000, 0.675193060000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.877522840000000, 0.675193060000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.372477160000000, 0.175193060000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.872477160000000, 0.175193060000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.372477160000000, 0.175193060000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.872477160000000, 0.175193060000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.363445215000000, 0.000000000000000, 0.369773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.863445215000000, 0.000000000000000, 0.369773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.363445215000000, 0.000000000000000, 0.869773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.863445215000000, 0.000000000000000, 0.869773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.377522840000000, 0.324806940000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.877522840000000, 0.324806940000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.377522840000000, 0.324806940000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.877522840000000, 0.324806940000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.386554785000000, 0.500000000000000, 0.130226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.886554785000000, 0.500000000000000, 0.130226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.386554785000000, 0.500000000000000, 0.630226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.886554785000000, 0.500000000000000, 0.630226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.122477160000000, 0.324806940000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.622477160000000, 0.324806940000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.122477160000000, 0.324806940000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.622477160000000, 0.324806940000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.127522840000000, 0.175193060000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.627522840000000, 0.175193060000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.127522840000000, 0.175193060000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.627522840000000, 0.175193060000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.122477160000000, 0.675193060000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.622477160000000, 0.675193060000000, 0.133633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.122477160000000, 0.675193060000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.622477160000000, 0.675193060000000, 0.633633545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.113445215000000, 0.500000000000000, 0.369773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.613445215000000, 0.500000000000000, 0.369773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.113445215000000, 0.500000000000000, 0.869773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.613445215000000, 0.500000000000000, 0.869773120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.127522840000000, 0.824806940000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.627522840000000, 0.824806940000000, 0.366366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.127522840000000, 0.824806940000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.627522840000000, 0.824806940000000, 0.866366455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.136554785000000, 0.000000000000000, 0.130226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.636554785000000, 0.000000000000000, 0.130226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.136554785000000, 0.000000000000000, 0.630226880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.636554785000000, 0.000000000000000, 0.630226880000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 1.131608560000000, 0.000000000000000, 0.016793680000000 ] - [ -0.000000000000000, 0.965772350000000, -0.000000000000000 ] - [ 0.030717730000000, -0.000000000000000, 1.447156270000000 ]- # 2 (Li) - [ 1.131608560000000, 0.000000000000000, 0.016793680000000 ] - [ -0.000000000000000, 0.965772350000000, -0.000000000000000 ] - [ 0.030717730000000, -0.000000000000000, 1.447156270000000 ]- # 3 (Li) - [ 0.863575800000000, -0.000000000000000, -0.011237800000000 ] - [ 0.000000000000000, 1.215021090000000, 0.000000000000000 ] - [ -0.044953240000000, -0.000000000000000, 1.446756040000000 ]- # 4 (Li) - [ 1.210785190000000, -0.000000000000000, 0.014385650000000 ] - [ 0.000000000000000, 1.232709250000000, -0.000000000000000 ] - [ -0.003409730000000, 0.000000000000000, 0.625953550000000 ]- # 5 (Hf) - [ 5.288570750000000, 0.000000000000000, -0.004488860000000 ] - [ -0.000000000000000, 5.177015820000000, -0.000000000000000 ] - [ 0.005735910000000, 0.000000000000000, 3.251183910000000 ]- # 6 (Hf) - [ 5.288570750000000, 0.000000000000000, -0.004488860000000 ] - [ -0.000000000000000, 5.177015820000000, -0.000000000000000 ] - [ 0.005735910000000, 0.000000000000000, 3.251183910000000 ]- # 7 (O) - [ -2.814751620000000, 0.596853290000000, 0.191379650000000 ] - [ 0.550344440000000, -2.122301880000000, 0.341521860000000 ] - [ 0.158816630000000, 0.306688520000000, -1.904642930000000 ]- # 8 (O) - [ -2.814751620000000, 0.596853290000000, 0.191379650000000 ] - [ 0.550344440000000, -2.122301880000000, 0.341521860000000 ] - [ 0.158816630000000, 0.306688520000000, -1.904642930000000 ]- # 9 (O) - [ -2.814751620000000, -0.596853290000000, 0.191379650000000 ] - [ -0.550344440000000, -2.122301880000000, -0.341521860000000 ] - [ 0.158816630000000, -0.306688520000000, -1.904642930000000 ]- # 10 (O) - [ -1.827856560000000, 0.000000000000000, -0.396638060000000 ] - [ -0.000000000000000, -3.122049590000000, 0.000000000000000 ] - [ -0.329905420000000, -0.000000000000000, -1.925409130000000 ]- # 11 (O) - [ -2.814751620000000, -0.596853290000000, 0.191379650000000 ] - [ -0.550344440000000, -2.122301880000000, -0.341521860000000 ] - [ 0.158816630000000, -0.306688520000000, -1.904642930000000 ]- # 12 (O) - [ -1.827856560000000, 0.000000000000000, -0.396638060000000 ] - [ -0.000000000000000, -3.122049590000000, 0.000000000000000 ] - [ -0.329905420000000, -0.000000000000000, -1.925409130000000 ]dielectric_constant: - [ 4.089512690000000, 0.000000000000000, -0.000449550000000 ] - [ 0.000000000000000, 4.045825730000000, 0.000000000000000 ] - [ -0.000449270000000, 0.000000000000000, 3.373537080000000 ]displacements:- atom: 1 displacement: [ 0.0099999812216026, 0.0000000000000000, -0.0000193795664403 ] forces: - 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