# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43f678be-fd00-4417-a0de-89cf541a8816/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 Li2PdO3 / C2/m (12) / materials id 760483](https://mdr.nims.go.jp/datasets/f09d42ab-baf1-491e-8d62-b74601ef513b) ## 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: - [ 2.553637400000000, -4.416163105000000, -0.009280050000000 ] # a - [ 2.553637400000000, 4.416163105000000, -0.009280050000000 ] # b - [ -1.688066420000000, 0.000000000000000, 4.763042510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.836474580000000, 0.163525420000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.163525420000000, 0.836474580000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Pd # 5 coordinates: [ 0.666721870000000, 0.333278130000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 6 coordinates: [ 0.333278130000000, 0.666721870000000, 0.000000000000000 ] mass: 106.420000 - symbol: O # 7 coordinates: [ 0.731455740000000, 0.731455740000000, 0.236574710000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.922213540000000, 0.574469240000000, 0.766038450000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.574469240000000, 0.922213540000000, 0.766038450000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.077786460000000, 0.425530760000000, 0.233961550000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.425530760000000, 0.077786460000000, 0.233961550000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.268544260000000, 0.268544260000000, 0.763425290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.196051640396783, -0.113220455882596, 0.069482518798625 ] # a* - [ 0.196051640396784, 0.113220455882596, 0.069482518798625 ] # b* - [ 0.000763952461749, 0.000000000000000, 0.210220589128682 ] # c*unit_cell: lattice: - [ 5.107274800000000, 0.000000000000000, -0.018560100000000 ] # a - [ 0.000000000000000, 8.832326210000000, 0.000000000000000 ] # b - [ -1.688066420000000, 0.000000000000000, 4.763042510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.163525420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.336474580000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.663525420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.836474580000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.333278130000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.166721870000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.833278130000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.666721870000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.731455740000000, 0.000000000000000, 0.236574710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.248341390000000, 0.326127850000000, 0.766038450000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.748341390000000, 0.173872150000000, 0.766038450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.251658610000000, 0.173872150000000, 0.233961550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.751658610000000, 0.326127850000000, 0.233961550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.268544260000000, 0.000000000000000, 0.763425290000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.231455740000000, 0.500000000000000, 0.236574710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.748341390000000, 0.826127850000000, 0.766038450000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.248341390000000, 0.673872150000000, 0.766038450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.751658610000000, 0.673872150000000, 0.233961550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.251658610000000, 0.826127850000000, 0.233961550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.768544260000000, 0.500000000000000, 0.763425290000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.214549600000000, 0.000000000000000, -0.037120200000000 ] # a - [ 0.000000000000000, 8.832326210000000, 0.000000000000000 ] # b - [ -3.376132840000000, 0.000000000000000, 9.526085020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.163525420000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.163525420000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.163525420000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.163525420000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.336474580000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.336474580000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.336474580000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.336474580000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.663525420000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.663525420000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.663525420000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.663525420000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.836474580000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.836474580000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.836474580000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.836474580000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.333278130000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.500000000000000, 0.333278130000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.000000000000000, 0.333278130000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.333278130000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 37 coordinates: [ 0.250000000000000, 0.166721870000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 38 coordinates: [ 0.750000000000000, 0.166721870000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 39 coordinates: [ 0.250000000000000, 0.166721870000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 40 coordinates: [ 0.750000000000000, 0.166721870000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 41 coordinates: [ 0.250000000000000, 0.833278130000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 42 coordinates: [ 0.750000000000000, 0.833278130000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 43 coordinates: [ 0.250000000000000, 0.833278130000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 44 coordinates: [ 0.750000000000000, 0.833278130000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 45 coordinates: [ 0.000000000000000, 0.666721870000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 46 coordinates: [ 0.500000000000000, 0.666721870000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 47 coordinates: [ 0.000000000000000, 0.666721870000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 48 coordinates: [ 0.500000000000000, 0.666721870000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.365727870000000, 0.000000000000000, 0.118287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.865727870000000, 0.000000000000000, 0.118287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.365727870000000, 0.000000000000000, 0.618287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.865727870000000, 0.000000000000000, 0.618287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.124170695000000, 0.326127850000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.624170695000000, 0.326127850000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.124170695000000, 0.326127850000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.624170695000000, 0.326127850000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.374170695000000, 0.173872150000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.874170695000000, 0.173872150000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.374170695000000, 0.173872150000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.874170695000000, 0.173872150000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.125829305000000, 0.173872150000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.625829305000000, 0.173872150000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.125829305000000, 0.173872150000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.625829305000000, 0.173872150000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.375829305000000, 0.326127850000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.875829305000000, 0.326127850000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.375829305000000, 0.326127850000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.875829305000000, 0.326127850000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.134272130000000, 0.000000000000000, 0.381712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.634272130000000, 0.000000000000000, 0.381712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.134272130000000, 0.000000000000000, 0.881712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.634272130000000, 0.000000000000000, 0.881712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.115727870000000, 0.500000000000000, 0.118287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.615727870000000, 0.500000000000000, 0.118287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.115727870000000, 0.500000000000000, 0.618287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.615727870000000, 0.500000000000000, 0.618287355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.374170695000000, 0.826127850000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.874170695000000, 0.826127850000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.374170695000000, 0.826127850000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.874170695000000, 0.826127850000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.124170695000000, 0.673872150000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.624170695000000, 0.673872150000000, 0.383019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.124170695000000, 0.673872150000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.624170695000000, 0.673872150000000, 0.883019225000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.375829305000000, 0.673872150000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.875829305000000, 0.673872150000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.375829305000000, 0.673872150000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.875829305000000, 0.673872150000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.125829305000000, 0.826127850000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.625829305000000, 0.826127850000000, 0.116980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.125829305000000, 0.826127850000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.625829305000000, 0.826127850000000, 0.616980775000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.384272130000000, 0.500000000000000, 0.381712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.884272130000000, 0.500000000000000, 0.381712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.384272130000000, 0.500000000000000, 0.881712645000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.884272130000000, 0.500000000000000, 0.881712645000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 0.743413290000000, 0.000000000000000, 0.171152880000000 ] - [ 0.000000000000000, 1.695795380000000, -0.000000000000000 ] - [ 0.134672500000000, -0.000000000000000, 1.726466630000000 ]- # 2 (Li) - [ 1.467230460000000, -0.000000000000000, -0.061766560000000 ] - [ -0.000000000000000, 0.969108860000000, 0.000000000000000 ] - [ -0.056622410000000, 0.000000000000000, 1.727934000000000 ]- # 3 (Li) - [ 1.467230460000000, -0.000000000000000, -0.061766560000000 ] - [ -0.000000000000000, 0.969108860000000, 0.000000000000000 ] - [ -0.056622410000000, 0.000000000000000, 1.727934000000000 ]- # 4 (Li) - [ 1.428212840000000, 0.000000000000000, 0.015881600000000 ] - [ 0.000000000000000, 1.439482900000000, -0.000000000000000 ] - [ -0.018922450000000, 0.000000000000000, 0.418694470000000 ]- # 5 (Pd) - [ 3.069562660000000, -0.000000000000000, -0.009110570000000 ] - [ -0.000000000000000, 2.998933080000000, -0.000000000000000 ] - [ -0.001346070000000, 0.000000000000000, 1.163868930000000 ]- # 6 (Pd) - [ 3.069562660000001, -0.000000000000000, -0.009110570000000 ] - [ -0.000000000000000, 2.998933080000000, -0.000000000000000 ] - [ -0.001346070000000, 0.000000000000000, 1.163868930000000 ]- # 7 (O) - [ -1.268874320000000, -0.000000000000000, -0.857254480000000 ] - [ -0.000000000000000, -2.530850950000000, 0.000000000000000 ] - [ -0.480295980000000, 0.000000000000000, -1.402641090000000 ]- # 8 (O) - [ -2.176865930000000, 0.595502910000000, 0.417307190000000 ] - [ 0.464678160000000, -1.502415070000000, 0.694957860000000 ] - [ 0.240194720000000, 0.384760830000000, -1.280871190000000 ]- # 9 (O) - [ -2.176865930000000, -0.595502910000000, 0.417307190000000 ] - [ -0.464678160000000, -1.502415070000000, -0.694957860000000 ] - [ 0.240194720000000, -0.384760830000000, -1.280871190000000 ]- # 10 (O) - [ -2.176865930000000, 0.595502910000000, 0.417307190000000 ] - [ 0.464678160000000, -1.502415070000000, 0.694957860000000 ] - [ 0.240194720000000, 0.384760830000000, -1.280871190000000 ]- # 11 (O) - [ -2.176865930000000, -0.595502910000000, 0.417307190000000 ] - [ -0.464678160000000, -1.502415070000000, -0.694957860000000 ] - [ 0.240194720000000, -0.384760830000000, -1.280871190000000 ]- # 12 (O) - [ -1.268874320000000, -0.000000000000000, -0.857254480000000 ] - [ -0.000000000000000, -2.530850950000000, 0.000000000000000 ] - [ -0.480295980000000, 0.000000000000000, -1.402641090000000 ]dielectric_constant: - [ 7.573857680000000, 0.000000000000000, -0.064030750000000 ] - [ 0.000000000000000, 7.416399420000000, 0.000000000000000 ] - 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