# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b98c2e1-538e-49d8-8312-ee4c6fbe7f53/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 Na2SnO3 / C2/m (12) / materials id 754745](https://mdr.nims.go.jp/datasets/2a6232aa-6579-4caa-a218-690380785389) ## 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: - [ 2.779329220000000, -4.806095040000000, -0.002476155000000 ] # a - [ 2.779329220000000, 4.806095040000000, -0.002476155000000 ] # b - [ -1.885966440000000, 0.000000000000000, 5.467009030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.841596750000000, 0.158403250000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.158403250000000, 0.841596750000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Sn # 5 coordinates: [ 0.667349740000000, 0.332650260000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.332650260000000, 0.667349740000000, 0.500000000000000 ] mass: 118.710000 - symbol: O # 7 coordinates: [ 0.072973720000000, 0.441383500000000, 0.712769410000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.927026280000000, 0.558616500000000, 0.287230590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.296136210000000, 0.296136210000000, 0.286403480000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.441383500000000, 0.072973720000000, 0.712769410000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.558616500000000, 0.927026280000000, 0.287230590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.703863790000000, 0.703863790000000, 0.713596520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.179954830351390, -0.104034563577836, 0.062079423848805 ] # a* - [ 0.179954830351390, 0.104034563577836, 0.062079423848805 ] # b* - [ 0.000163012737131, 0.000000000000000, 0.182971608618602 ] # c*unit_cell: lattice: - [ 5.558658440000000, 0.000000000000000, -0.004952310000000 ] # a - [ 0.000000000000000, 9.612190080000000, 0.000000000000000 ] # b - [ -1.885966440000000, 0.000000000000000, 5.467009030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.658403250000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.841596750000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.158403250000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.341596750000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.832650260000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.667349740000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.332650260000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.167349740000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.757178610000000, 0.684204890000000, 0.712769410000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.742821390000000, 0.815795110000000, 0.287230590000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.796136210000000, 0.500000000000000, 0.286403480000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.757178610000000, 0.315795110000000, 0.712769410000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.742821390000000, 0.184204890000000, 0.287230590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.703863790000000, 0.000000000000000, 0.713596520000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.257178610000000, 0.184204890000000, 0.712769410000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.242821390000000, 0.315795110000000, 0.287230590000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.296136210000000, 0.000000000000000, 0.286403480000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.257178610000000, 0.815795110000000, 0.712769410000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.242821390000000, 0.684204890000000, 0.287230590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.203863790000000, 0.500000000000000, 0.713596520000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.117316880000001, 0.000000000000000, -0.009904620000000 ] # a - [ 0.000000000000000, 9.612190080000000, 0.000000000000000 ] # b - [ -3.771932880000000, 0.000000000000000, 10.934018060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.658403250000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.658403250000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.658403250000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.658403250000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.841596750000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.841596750000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.841596750000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.841596750000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.158403250000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.158403250000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.158403250000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.158403250000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.341596750000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.341596750000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.341596750000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.341596750000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Sn # 33 coordinates: [ 0.250000000000000, 0.832650260000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.750000000000000, 0.832650260000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.250000000000000, 0.832650260000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.750000000000000, 0.832650260000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.667349740000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.667349740000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.667349740000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.667349740000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.000000000000000, 0.332650260000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.500000000000000, 0.332650260000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.000000000000000, 0.332650260000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 44 coordinates: [ 0.500000000000000, 0.332650260000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 45 coordinates: [ 0.250000000000000, 0.167349740000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 46 coordinates: [ 0.750000000000000, 0.167349740000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 47 coordinates: [ 0.250000000000000, 0.167349740000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 48 coordinates: [ 0.750000000000000, 0.167349740000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.378589305000000, 0.684204890000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.878589305000000, 0.684204890000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.378589305000000, 0.684204890000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.878589305000000, 0.684204890000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.371410695000000, 0.815795110000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.871410695000000, 0.815795110000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.371410695000000, 0.815795110000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.871410695000000, 0.815795110000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.398068105000000, 0.500000000000000, 0.143201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.898068105000000, 0.500000000000000, 0.143201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.398068105000000, 0.500000000000000, 0.643201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.898068105000000, 0.500000000000000, 0.643201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.378589305000000, 0.315795110000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.878589305000000, 0.315795110000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.378589305000000, 0.315795110000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.878589305000000, 0.315795110000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.371410695000000, 0.184204890000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.871410695000000, 0.184204890000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.371410695000000, 0.184204890000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.871410695000000, 0.184204890000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.351931895000000, 0.000000000000000, 0.356798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.851931895000000, 0.000000000000000, 0.356798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.351931895000000, 0.000000000000000, 0.856798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.851931895000000, 0.000000000000000, 0.856798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.128589305000000, 0.184204890000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.628589305000000, 0.184204890000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.128589305000000, 0.184204890000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.628589305000000, 0.184204890000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.121410695000000, 0.315795110000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.621410695000000, 0.315795110000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.121410695000000, 0.315795110000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.621410695000000, 0.315795110000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.148068105000000, 0.000000000000000, 0.143201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.648068105000000, 0.000000000000000, 0.143201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.148068105000000, 0.000000000000000, 0.643201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.648068105000000, 0.000000000000000, 0.643201740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.128589305000000, 0.815795110000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.628589305000000, 0.815795110000000, 0.356384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.128589305000000, 0.815795110000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.628589305000000, 0.815795110000000, 0.856384705000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.121410695000000, 0.684204890000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.621410695000000, 0.684204890000000, 0.143615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.121410695000000, 0.684204890000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.621410695000000, 0.684204890000000, 0.643615295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.101931895000000, 0.500000000000000, 0.356798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.601931895000000, 0.500000000000000, 0.356798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.101931895000000, 0.500000000000000, 0.856798260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.601931895000000, 0.500000000000000, 0.856798260000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Na) - [ 0.847960240000000, -0.000000000000000, 0.037956190000000 ] - [ -0.000000000000000, 1.130146350000000, 0.000000000000000 ] - [ 0.000866660000000, 0.000000000000000, 1.354502330000000 ]- # 2 (Na) - [ 1.063336550000000, 0.000000000000000, -0.016508670000000 ] - [ 0.000000000000000, 0.923053440000000, -0.000000000000000 ] - [ 0.000267660000000, 0.000000000000000, 1.357283750000000 ]- # 3 (Na) - [ 1.063336550000000, 0.000000000000000, -0.016508670000000 ] - [ 0.000000000000000, 0.923053440000000, -0.000000000000000 ] - [ 0.000267660000000, 0.000000000000000, 1.357283750000000 ]- # 4 (Na) - [ 1.085101280000000, -0.000000000000000, 0.008865070000000 ] - [ -0.000000000000000, 1.089750510000000, 0.000000000000000 ] - [ -0.001574150000000, -0.000000000000000, 0.635436850000000 ]- # 5 (Sn) - [ 4.075872670000000, 0.000000000000000, -0.005791410000000 ] - [ 0.000000000000000, 4.058042720000000, -0.000000000000000 ] - [ 0.002245620000000, -0.000000000000000, 2.463785850000000 ]- # 6 (Sn) - [ 4.075872670000000, 0.000000000000000, -0.005791410000000 ] - [ 0.000000000000000, 4.058042720000000, -0.000000000000000 ] - [ 0.002245620000000, -0.000000000000000, 2.463785850000000 ]- # 7 (O) - [ -2.253710070000000, 0.389001100000000, 0.087166300000000 ] - [ 0.372483280000000, -1.797816830000000, 0.149100440000000 ] - [ 0.121962200000000, 0.215496380000000, -1.601084300000000 ]- # 8 (O) - [ -2.253710070000000, 0.389001100000000, 0.087166300000000 ] - [ 0.372483280000000, -1.797816830000000, 0.149100440000000 ] - [ 0.121962200000000, 0.215496380000000, -1.601084300000000 ]- # 9 (O) - [ -1.598319840000000, 0.000000000000000, -0.175443160000000 ] - [ 0.000000000000000, -2.495410930000000, -0.000000000000000 ] - [ -0.246083940000000, 0.000000000000000, -1.613870590000000 ]- # 10 (O) - [ -2.253710070000000, -0.389001100000000, 0.087166300000000 ] - [ -0.372483280000000, -1.797816830000000, -0.149100440000000 ] - [ 0.121962200000000, -0.215496380000000, -1.601084300000000 ]- # 11 (O) - [ -2.253710070000000, -0.389001100000000, 0.087166300000000 ] - [ -0.372483280000000, -1.797816830000000, -0.149100440000000 ] - [ 0.121962200000000, -0.215496380000000, -1.601084300000000 ]- # 12 (O) - [ -1.598319840000000, 0.000000000000000, -0.175443160000000 ] - [ 0.000000000000000, -2.495410930000000, -0.000000000000000 ] - [ -0.246083940000000, 0.000000000000000, -1.613870590000000 ]dielectric_constant: - [ 3.689497690000000, 0.000000000000000, -0.005040430000000 ] - [ 0.000000000000000, 3.691952260000000, 0.000000000000000 ] - [ -0.005037000000000, 0.000000000000000, 3.125066240000000 ]displacements:- atom: 1 displacement: [ 0.0099999960313261, 0.0000000000000000, -0.0000089091785150 ] forces: - 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