# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1df220f9-df05-447d-975a-738264618031/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 Li2TiTeO6 / Pnn2 (34) / materials id 756117](https://mdr.nims.go.jp/datasets/f9e680e7-db1b-4a59-b93c-5c506557956a) ## 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: "Pnn2" number: 34 Hall_symbol: "P 2 -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.912349490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.071961540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416530480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302840460000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.176671280000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676671280000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.802840460000000 ] mass: 6.941000 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.891134760000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.391134760000000 ] mass: 47.867000 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.586478200000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.086478200000000 ] mass: 127.600000 - symbol: O # 9 coordinates: [ 0.742904180000000, 0.850924640000000, 0.744129060000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.705184510000000, 0.824386990000000, 0.417267740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.798304360000000, 0.821105180000000, 0.074771840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.298304360000000, 0.678894820000000, 0.574771840000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.205184510000000, 0.675613010000000, 0.917267740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.242904180000000, 0.649075360000000, 0.244129060000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.757095820000000, 0.350924640000000, 0.244129060000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.794815490000000, 0.324386990000000, 0.917267740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.701695640000000, 0.321105180000000, 0.574771840000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.201695640000000, 0.178894820000000, 0.074771840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.294815490000000, 0.175613010000000, 0.417267740000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.257095820000000, 0.149075360000000, 0.744129060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.203568577935199, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.197162378325132, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118813803666045 ] # c*unit_cell: lattice: - [ 4.912349490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.071961540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416530480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302840460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.176671280000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676671280000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.802840460000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.891134760000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.391134760000000 ] mass: 47.867000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.586478200000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.086478200000000 ] mass: 127.600000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.742904180000000, 0.850924640000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.705184510000000, 0.824386990000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.798304360000000, 0.821105180000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.298304360000000, 0.678894820000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.205184510000000, 0.675613010000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.242904180000000, 0.649075360000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.757095820000000, 0.350924640000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.794815490000000, 0.324386990000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.701695640000000, 0.321105180000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.201695640000000, 0.178894820000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.294815490000000, 0.175613010000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.257095820000000, 0.149075360000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.824698980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.143923080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416530480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302840460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.302840460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.302840460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.302840460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.176671280000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.176671280000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.176671280000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.176671280000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.676671280000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.676671280000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.676671280000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.676671280000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.802840460000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.802840460000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.802840460000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.802840460000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.891134760000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.891134760000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.891134760000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.891134760000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.391134760000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.391134760000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.391134760000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.391134760000000 ] mass: 47.867000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.586478200000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.586478200000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.586478200000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.586478200000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.086478200000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.086478200000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.086478200000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.086478200000000 ] mass: 127.600000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.371452090000000, 0.425462320000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.871452090000000, 0.425462320000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.371452090000000, 0.925462320000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.871452090000000, 0.925462320000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.352592255000000, 0.412193495000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.852592255000000, 0.412193495000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.352592255000000, 0.912193495000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.852592255000000, 0.912193495000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.399152180000000, 0.410552590000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.899152180000000, 0.410552590000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.399152180000000, 0.910552590000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.899152180000000, 0.910552590000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.149152180000000, 0.339447410000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.649152180000000, 0.339447410000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.149152180000000, 0.839447410000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.649152180000000, 0.839447410000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.102592255000000, 0.337806505000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.602592255000000, 0.337806505000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.102592255000000, 0.837806505000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.602592255000000, 0.837806505000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.121452090000000, 0.324537680000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.621452090000000, 0.324537680000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.121452090000000, 0.824537680000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.621452090000000, 0.824537680000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.378547910000000, 0.175462320000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.878547910000000, 0.175462320000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.378547910000000, 0.675462320000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.878547910000000, 0.675462320000000, 0.244129060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.397407745000000, 0.162193495000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.897407745000000, 0.162193495000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.397407745000000, 0.662193495000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.897407745000000, 0.662193495000000, 0.917267740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.350847820000000, 0.160552590000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.850847820000000, 0.160552590000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.350847820000000, 0.660552590000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.850847820000000, 0.660552590000000, 0.574771840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.100847820000000, 0.089447410000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.600847820000000, 0.089447410000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.100847820000000, 0.589447410000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.600847820000000, 0.589447410000000, 0.074771840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.147407745000000, 0.087806505000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.647407745000000, 0.087806505000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.147407745000000, 0.587806505000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.647407745000000, 0.587806505000000, 0.417267740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.128547910000000, 0.074537680000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.628547910000000, 0.074537680000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.128547910000000, 0.574537680000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.628547910000000, 0.574537680000000, 0.744129060000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.219892790000000, -0.052422490000000, 0.000000000000000 ] - [ 0.080041960000000, 1.235600930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.128958090000000 ]- # 2 (Li) - [ 1.181170220000000, -0.048291520000000, 0.000000000000000 ] - [ -0.072355830000000, 1.212340320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.129475250000000 ]- # 3 (Li) - [ 1.181170220000000, 0.048291520000000, 0.000000000000000 ] - [ 0.072355830000000, 1.212340320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.129475250000000 ]- # 4 (Li) - [ 1.219892790000000, 0.052422490000000, 0.000000000000000 ] - [ -0.080041960000000, 1.235600930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.128958090000000 ]- # 5 (Ti) - [ 4.552494760000000, 0.701371010000000, 0.000000000000000 ] - [ -0.186525530000000, 5.579055190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.444116450000000 ]- # 6 (Ti) - [ 4.552494760000000, -0.701371010000000, 0.000000000000000 ] - [ 0.186525530000000, 5.579055190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.444116450000000 ]- # 7 (Te) - [ 4.467334570000000, -0.838486410000000, 0.000000000000000 ] - [ -0.276273790000000, 5.780449000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.991610040000000 ]- # 8 (Te) - [ 4.467334570000000, 0.838486410000000, 0.000000000000000 ] - [ 0.276273790000000, 5.780449000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.991610040000000 ]- # 9 (O) - [ -2.684927420000000, -0.212922840000000, -1.583936680000000 ] - [ -0.302501150000000, -1.581020450000000, -0.310587010000000 ] - [ -1.605827420000000, -0.300196460000000, -2.835516280000000 ]- # 10 (O) - [ -1.502075670000000, -0.495278470000000, -0.004434430000000 ] - [ -0.420718610000000, -3.081271510000000, -0.701640460000000 ] - [ 0.031059520000000, -0.476043130000000, -1.767224220000000 ]- # 11 (O) - [ -1.523443080000000, -0.042601960000000, 0.434822420000000 ] - [ -0.071794710000000, -2.241430770000000, 0.608523020000000 ] - [ 0.343007130000000, 0.662469460000000, -2.244339410000000 ]- # 12 (O) - [ -1.523443080000000, 0.042601960000000, 0.434822420000000 ] - [ 0.071794710000000, -2.241430770000000, -0.608523020000000 ] - [ 0.343007130000000, -0.662469460000000, -2.244339410000000 ]- # 13 (O) - [ -1.502075670000000, 0.495278470000000, -0.004434430000000 ] - [ 0.420718610000000, -3.081271510000000, 0.701640460000000 ] - [ 0.031059520000000, 0.476043130000000, -1.767224220000000 ]- # 14 (O) - [ -2.684927420000000, 0.212922840000000, -1.583936680000000 ] - [ 0.302501150000000, -1.581020450000000, 0.310587010000000 ] - [ -1.605827420000000, 0.300196460000000, -2.835516280000000 ]- # 15 (O) - [ -2.684927420000000, 0.212922840000000, 1.583936680000000 ] - [ 0.302501150000000, -1.581020450000000, -0.310587010000000 ] - [ 1.605827420000000, -0.300196460000000, -2.835516280000000 ]- # 16 (O) - [ -1.502075670000000, 0.495278470000000, 0.004434430000000 ] - [ 0.420718610000000, -3.081271510000000, -0.701640460000000 ] - [ -0.031059520000000, -0.476043130000000, -1.767224220000000 ]- # 17 (O) - [ -1.523443080000000, 0.042601960000000, -0.434822420000000 ] - [ 0.071794710000000, -2.241430770000000, 0.608523020000000 ] - [ -0.343007130000000, 0.662469460000000, -2.244339410000000 ]- # 18 (O) - [ -1.523443080000000, -0.042601960000000, -0.434822420000000 ] - [ -0.071794710000000, -2.241430770000000, -0.608523020000000 ] - [ -0.343007130000000, -0.662469460000000, -2.244339410000000 ]- # 19 (O) - [ -1.502075670000000, -0.495278470000000, 0.004434430000000 ] - [ -0.420718610000000, -3.081271510000000, 0.701640460000000 ] - [ -0.031059520000000, 0.476043130000000, -1.767224220000000 ]- # 20 (O) - [ -2.684927420000000, -0.212922840000000, 1.583936680000000 ] - [ -0.302501150000000, -1.581020450000000, 0.310587010000000 ] - [ 1.605827420000000, 0.300196460000000, -2.835516280000000 ]dielectric_constant: - [ 4.059891970000000, 0.000000000000000, 0.000000000000000 ] - 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