# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75af05ad-12b2-43a0-bb9f-381f05a22685/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 TmGaO3 / Pnma (62) / materials id 754578](https://mdr.nims.go.jp/datasets/763cf547-49f5-4907-a398-8eb52f617768) ## 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: - [ 5.513130480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.477203880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.171916490000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.573486970000000, 0.750000000000000, 0.021883770000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.073486970000000, 0.750000000000000, 0.478116230000000 ] mass: 168.934210 - symbol: Tm # 3 coordinates: [ 0.926513030000000, 0.250000000000000, 0.521883770000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.426513030000000, 0.250000000000000, 0.978116230000000 ] mass: 168.934210 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: O # 9 coordinates: [ 0.042049100000000, 0.250000000000000, 0.118415470000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.306923250000000, 0.559721590000000, 0.190292490000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.306923250000000, 0.940278410000000, 0.190292490000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.806923250000000, 0.940278410000000, 0.309707510000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.806923250000000, 0.559721590000000, 0.309707510000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.542049100000000, 0.250000000000000, 0.381584530000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.457950900000000, 0.750000000000000, 0.618415470000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.193076750000000, 0.059721590000000, 0.690292490000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.193076750000000, 0.440278410000000, 0.690292490000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.693076750000000, 0.440278410000000, 0.809707510000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.693076750000000, 0.059721590000000, 0.809707510000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.957950900000000, 0.750000000000000, 0.881584530000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.181385150166081, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133739833238304, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193351923205550 ] # c*unit_cell: lattice: - [ 5.513130480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.477203880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.171916490000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.573486970000000, 0.750000000000000, 0.021883770000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.073486970000000, 0.750000000000000, 0.478116230000000 ] mass: 168.934210 reduced_to: 2 - symbol: Tm # 3 coordinates: [ 0.926513030000000, 0.250000000000000, 0.521883770000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.426513030000000, 0.250000000000000, 0.978116230000000 ] mass: 168.934210 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.042049100000000, 0.250000000000000, 0.118415470000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.306923250000000, 0.559721590000000, 0.190292490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.306923250000000, 0.940278410000000, 0.190292490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.806923250000000, 0.940278410000000, 0.309707510000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.806923250000000, 0.559721590000000, 0.309707510000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.542049100000000, 0.250000000000000, 0.381584530000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.457950900000000, 0.750000000000000, 0.618415470000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.193076750000000, 0.059721590000000, 0.690292490000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.193076750000000, 0.440278410000000, 0.690292490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.693076750000000, 0.440278410000000, 0.809707510000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.693076750000000, 0.059721590000000, 0.809707510000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.957950900000000, 0.750000000000000, 0.881584530000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.026260960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.477203880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.343832980000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.286743485000000, 0.750000000000000, 0.010941885000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.786743485000000, 0.750000000000000, 0.010941885000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.286743485000000, 0.750000000000000, 0.510941885000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.786743485000000, 0.750000000000000, 0.510941885000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.036743485000000, 0.750000000000000, 0.239058115000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.536743485000000, 0.750000000000000, 0.239058115000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 7 coordinates: [ 0.036743485000000, 0.750000000000000, 0.739058115000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 8 coordinates: [ 0.536743485000000, 0.750000000000000, 0.739058115000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 9 coordinates: [ 0.463256515000000, 0.250000000000000, 0.260941885000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.963256515000000, 0.250000000000000, 0.260941885000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.463256515000000, 0.250000000000000, 0.760941885000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 12 coordinates: [ 0.963256515000000, 0.250000000000000, 0.760941885000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 13 coordinates: [ 0.213256515000000, 0.250000000000000, 0.489058115000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 14 coordinates: [ 0.713256515000000, 0.250000000000000, 0.489058115000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 15 coordinates: [ 0.213256515000000, 0.250000000000000, 0.989058115000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 16 coordinates: [ 0.713256515000000, 0.250000000000000, 0.989058115000000 ] mass: 168.934210 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.021024550000000, 0.250000000000000, 0.059207735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.521024550000000, 0.250000000000000, 0.059207735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.021024550000000, 0.250000000000000, 0.559207735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.521024550000000, 0.250000000000000, 0.559207735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.153461625000000, 0.559721590000000, 0.095146245000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.653461625000000, 0.559721590000000, 0.095146245000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.153461625000000, 0.559721590000000, 0.595146245000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.653461625000000, 0.559721590000000, 0.595146245000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.153461625000000, 0.940278410000000, 0.095146245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.653461625000000, 0.940278410000000, 0.095146245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.153461625000000, 0.940278410000000, 0.595146245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.653461625000000, 0.940278410000000, 0.595146245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.403461625000000, 0.940278410000000, 0.154853755000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.903461625000000, 0.940278410000000, 0.154853755000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.403461625000000, 0.940278410000000, 0.654853755000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.903461625000000, 0.940278410000000, 0.654853755000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.403461625000000, 0.559721590000000, 0.154853755000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.903461625000000, 0.559721590000000, 0.154853755000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.403461625000000, 0.559721590000000, 0.654853755000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.903461625000000, 0.559721590000000, 0.654853755000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.271024550000000, 0.250000000000000, 0.190792265000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.771024550000000, 0.250000000000000, 0.190792265000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.271024550000000, 0.250000000000000, 0.690792265000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.771024550000000, 0.250000000000000, 0.690792265000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.228975450000000, 0.750000000000000, 0.309207735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.728975450000000, 0.750000000000000, 0.309207735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.228975450000000, 0.750000000000000, 0.809207735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.728975450000000, 0.750000000000000, 0.809207735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.096538375000000, 0.059721590000000, 0.345146245000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.596538375000000, 0.059721590000000, 0.345146245000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.096538375000000, 0.059721590000000, 0.845146245000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.596538375000000, 0.059721590000000, 0.845146245000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.096538375000000, 0.440278410000000, 0.345146245000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.596538375000000, 0.440278410000000, 0.345146245000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.096538375000000, 0.440278410000000, 0.845146245000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.596538375000000, 0.440278410000000, 0.845146245000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.346538375000000, 0.440278410000000, 0.404853755000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.846538375000000, 0.440278410000000, 0.404853755000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.346538375000000, 0.440278410000000, 0.904853755000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.846538375000000, 0.440278410000000, 0.904853755000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.346538375000000, 0.059721590000000, 0.404853755000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.846538375000000, 0.059721590000000, 0.404853755000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.346538375000000, 0.059721590000000, 0.904853755000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.846538375000000, 0.059721590000000, 0.904853755000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.478975450000000, 0.750000000000000, 0.440792265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.978975450000000, 0.750000000000000, 0.440792265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.478975450000000, 0.750000000000000, 0.940792265000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.978975450000000, 0.750000000000000, 0.940792265000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Tm) - [ 3.905643920000001, 0.000000000000000, -0.086225940000000 ] - [ 0.000000000000000, 3.508308720000000, 0.000000000000000 ] - [ -0.177013000000000, 0.000000000000000, 3.910216210000000 ]- # 2 (Tm) - [ 3.905643920000001, 0.000000000000000, 0.086225940000000 ] - [ 0.000000000000000, 3.508308720000000, 0.000000000000000 ] - [ 0.177013000000000, 0.000000000000000, 3.910216210000000 ]- # 3 (Tm) - [ 3.905643920000001, 0.000000000000000, 0.086225940000000 ] - [ 0.000000000000000, 3.508308720000000, 0.000000000000000 ] - [ 0.177013000000000, 0.000000000000000, 3.910216210000000 ]- # 4 (Tm) - [ 3.905643920000001, 0.000000000000000, -0.086225940000000 ] - [ 0.000000000000000, 3.508308720000000, 0.000000000000000 ] - [ -0.177013000000000, 0.000000000000000, 3.910216210000000 ]- # 5 (Ga) - [ 3.365660370000001, -0.065199420000000, 0.079667490000000 ] - [ -0.050723140000000, 3.266771860000000, -0.037315250000000 ] - [ 0.163501080000000, 0.132697070000000, 3.236090400000000 ]- # 6 (Ga) - [ 3.365660370000001, -0.065199420000000, -0.079667490000000 ] - [ -0.050723140000000, 3.266771860000000, 0.037315250000000 ] - [ -0.163501080000000, -0.132697070000000, 3.236090400000000 ]- # 7 (Ga) - [ 3.365660370000001, 0.065199420000000, -0.079667490000000 ] - [ 0.050723140000000, 3.266771860000000, -0.037315250000000 ] - [ -0.163501080000000, 0.132697070000000, 3.236090400000000 ]- # 8 (Ga) - [ 3.365660370000001, 0.065199420000000, 0.079667490000000 ] - [ 0.050723140000000, 3.266771860000000, 0.037315250000000 ] - [ 0.163501080000000, -0.132697070000000, 3.236090400000000 ]- # 9 (O) - [ -2.115077960000000, 0.000000000000000, 0.424810210000000 ] - [ 0.000000000000000, -2.463119700000000, 0.000000000000000 ] - [ 0.391593960000000, 0.000000000000000, -2.510926110000000 ]- # 10 (O) - [ -2.578113160000000, -0.140175430000000, -0.120979470000000 ] - [ -0.160904350000000, -2.155980440000000, -0.098623230000000 ] - [ -0.106849660000000, -0.127863110000000, -2.317690250000000 ]- # 11 (O) - [ -2.578113160000000, 0.140175430000000, -0.120979470000000 ] - [ 0.160904350000000, -2.155980440000000, 0.098623230000000 ] - [ -0.106849660000000, 0.127863110000000, -2.317690250000000 ]- # 12 (O) - [ -2.578113160000000, 0.140175430000000, 0.120979470000000 ] - [ 0.160904350000000, -2.155980440000000, -0.098623230000000 ] - [ 0.106849660000000, -0.127863110000000, -2.317690250000000 ]- # 13 (O) - [ -2.578113160000000, -0.140175430000000, 0.120979470000000 ] - [ -0.160904350000000, -2.155980440000000, 0.098623230000000 ] - [ 0.106849660000000, 0.127863110000000, -2.317690250000000 ]- # 14 (O) - [ -2.115077960000000, 0.000000000000000, -0.424810210000000 ] - [ 0.000000000000000, -2.463119700000000, 0.000000000000000 ] - [ -0.391593960000000, 0.000000000000000, -2.510926110000000 ]- # 15 (O) - [ -2.115077960000000, 0.000000000000000, -0.424810210000000 ] - [ 0.000000000000000, -2.463119700000000, 0.000000000000000 ] - [ -0.391593960000000, 0.000000000000000, -2.510926110000000 ]- # 16 (O) - [ -2.578113160000000, 0.140175430000000, 0.120979470000000 ] - [ 0.160904350000000, -2.155980440000000, -0.098623230000000 ] - [ 0.106849660000000, -0.127863110000000, -2.317690250000000 ]- # 17 (O) - [ -2.578113160000000, -0.140175430000000, 0.120979470000000 ] - [ -0.160904350000000, -2.155980440000000, 0.098623230000000 ] - [ 0.106849660000000, 0.127863110000000, -2.317690250000000 ]- # 18 (O) - [ -2.578113160000000, -0.140175430000000, -0.120979470000000 ] - [ -0.160904350000000, -2.155980440000000, -0.098623230000000 ] - [ -0.106849660000000, -0.127863110000000, -2.317690250000000 ]- # 19 (O) - [ -2.578113160000000, 0.140175430000000, -0.120979470000000 ] - [ 0.160904350000000, -2.155980440000000, 0.098623230000000 ] - [ -0.106849660000000, 0.127863110000000, -2.317690250000000 ]- # 20 (O) - [ -2.115077960000000, 0.000000000000000, 0.424810210000000 ] - [ 0.000000000000000, -2.463119700000000, 0.000000000000000 ] - [ 0.391593960000000, 0.000000000000000, -2.510926110000000 ]dielectric_constant: - [ 4.537620330000000, 0.000000000000000, 0.000000000000000 ] - 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