# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0068682-f8a2-4d75-8ba7-d0075db71a5f/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 Na2CO3 / C2/m (12) / materials id 3070](https://mdr.nims.go.jp/datasets/a9ed0f71-e1dd-4f83-8a67-b2e9649fa38e) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.424644525000000, -2.645681250000000, -0.042601590000000 ] # a - [ 4.424644525000000, 2.645681250000000, -0.042601590000000 ] # b - [ -1.288066770000000, 0.000000000000000, 5.874811890000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.669265490000000, 0.669265490000000, 0.242418430000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.330734510000000, 0.330734510000000, 0.757581570000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: C # 5 coordinates: [ 0.336052120000000, 0.336052120000000, 0.250579020000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.663947880000000, 0.663947880000000, 0.749420980000000 ] mass: 12.010700 - symbol: O # 7 coordinates: [ 0.211749920000000, 0.211749920000000, 0.330506330000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.389805580000000, 0.813082200000000, 0.790476100000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.186917800000000, 0.610194420000000, 0.209523900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.813082200000000, 0.389805580000000, 0.790476100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.610194420000000, 0.186917800000000, 0.209523900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.788250080000000, 0.788250080000000, 0.669493670000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113242485092683, -0.188987240998892, 0.024828689791479 ] # a* - [ 0.113242485092683, 0.188987240998892, 0.024828689791479 ] # b* - [ 0.001642370857427, 0.000000000000000, 0.170578309925336 ] # c*unit_cell: lattice: - [ 8.849289049999999, 0.000000000000000, -0.085203180000000 ] # a - [ 0.000000000000000, 5.291362500000000, 0.000000000000000 ] # b - [ -1.288066770000000, 0.000000000000000, 5.874811890000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.669265490000000, 0.000000000000000, 0.242418430000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.330734510000000, 0.000000000000000, 0.757581570000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.169265490000000, 0.500000000000000, 0.242418430000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.830734510000000, 0.500000000000000, 0.757581570000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: C # 9 coordinates: [ 0.336052120000000, 0.000000000000000, 0.250579020000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.663947880000000, 0.000000000000000, 0.749420980000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.836052120000000, 0.500000000000000, 0.250579020000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.163947880000000, 0.500000000000000, 0.749420980000000 ] mass: 12.010700 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.211749920000000, 0.000000000000000, 0.330506330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.601443890000000, 0.211638310000000, 0.790476100000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.398556110000000, 0.211638310000000, 0.209523900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.601443890000000, 0.788361690000000, 0.790476100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.398556110000000, 0.788361690000000, 0.209523900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.788250080000000, 0.000000000000000, 0.669493670000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.711749920000000, 0.500000000000000, 0.330506330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.101443890000000, 0.711638310000000, 0.790476100000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.898556110000000, 0.711638310000000, 0.209523900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.101443890000000, 0.288361690000000, 0.790476100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.898556110000000, 0.288361690000000, 0.209523900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.288250080000000, 0.500000000000000, 0.669493670000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 8.849289049999999, 0.000000000000000, -0.085203180000000 ] # a - [ 0.000000000000000, 10.582725000000000, 0.000000000000000 ] # b - [ -2.576133540000000, 0.000000000000000, 11.749623780000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.669265490000000, 0.000000000000000, 0.121209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.669265490000000, 0.500000000000000, 0.121209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.669265490000000, 0.000000000000000, 0.621209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.669265490000000, 0.500000000000000, 0.621209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.330734510000000, 0.000000000000000, 0.378790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.330734510000000, 0.500000000000000, 0.378790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.330734510000000, 0.000000000000000, 0.878790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.330734510000000, 0.500000000000000, 0.878790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.169265490000000, 0.250000000000000, 0.121209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.169265490000000, 0.750000000000000, 0.121209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.169265490000000, 0.250000000000000, 0.621209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.169265490000000, 0.750000000000000, 0.621209215000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.830734510000000, 0.250000000000000, 0.378790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.830734510000000, 0.750000000000000, 0.378790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.830734510000000, 0.250000000000000, 0.878790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.830734510000000, 0.750000000000000, 0.878790785000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: C # 33 coordinates: [ 0.336052120000000, 0.000000000000000, 0.125289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.336052120000000, 0.500000000000000, 0.125289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.336052120000000, 0.000000000000000, 0.625289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.336052120000000, 0.500000000000000, 0.625289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.663947880000000, 0.000000000000000, 0.374710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.663947880000000, 0.500000000000000, 0.374710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.663947880000000, 0.000000000000000, 0.874710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.663947880000000, 0.500000000000000, 0.874710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.836052120000000, 0.250000000000000, 0.125289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 42 coordinates: [ 0.836052120000000, 0.750000000000000, 0.125289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 43 coordinates: [ 0.836052120000000, 0.250000000000000, 0.625289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 44 coordinates: [ 0.836052120000000, 0.750000000000000, 0.625289510000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 45 coordinates: [ 0.163947880000000, 0.250000000000000, 0.374710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.163947880000000, 0.750000000000000, 0.374710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 47 coordinates: [ 0.163947880000000, 0.250000000000000, 0.874710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 48 coordinates: [ 0.163947880000000, 0.750000000000000, 0.874710490000000 ] mass: 12.010700 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.211749920000000, 0.000000000000000, 0.165253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.211749920000000, 0.500000000000000, 0.165253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.211749920000000, 0.000000000000000, 0.665253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.211749920000000, 0.500000000000000, 0.665253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.601443890000000, 0.105819155000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.601443890000000, 0.605819155000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.601443890000000, 0.105819155000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.601443890000000, 0.605819155000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.398556110000000, 0.105819155000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.398556110000000, 0.605819155000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.398556110000000, 0.105819155000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.398556110000000, 0.605819155000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.601443890000000, 0.394180845000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.601443890000000, 0.894180845000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.601443890000000, 0.394180845000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.601443890000000, 0.894180845000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.398556110000000, 0.394180845000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.398556110000000, 0.894180845000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.398556110000000, 0.394180845000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.398556110000000, 0.894180845000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.788250080000000, 0.000000000000000, 0.334746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.788250080000000, 0.500000000000000, 0.334746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.788250080000000, 0.000000000000000, 0.834746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.788250080000000, 0.500000000000000, 0.834746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.711749920000000, 0.250000000000000, 0.165253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.711749920000000, 0.750000000000000, 0.165253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.711749920000000, 0.250000000000000, 0.665253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.711749920000000, 0.750000000000000, 0.665253165000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.101443890000000, 0.355819155000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.101443890000000, 0.855819155000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.101443890000000, 0.355819155000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.101443890000000, 0.855819155000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.898556110000000, 0.355819155000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.898556110000000, 0.855819155000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.898556110000000, 0.355819155000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.898556110000000, 0.855819155000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.101443890000000, 0.144180845000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.101443890000000, 0.644180845000000, 0.395238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.101443890000000, 0.144180845000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.101443890000000, 0.644180845000000, 0.895238050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.898556110000000, 0.144180845000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.898556110000000, 0.644180845000000, 0.104761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.898556110000000, 0.144180845000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.898556110000000, 0.644180845000000, 0.604761950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.288250080000000, 0.250000000000000, 0.334746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.288250080000000, 0.750000000000000, 0.334746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.288250080000000, 0.250000000000000, 0.834746835000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.288250080000000, 0.750000000000000, 0.834746835000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Na) - [ 1.060874970000000, 0.000000000000000, -0.050718320000000 ] - [ -0.000000000000000, 1.065280500000000, -0.000000000000000 ] - [ 0.005095270000000, -0.000000000000000, 1.124677300000000 ]- # 2 (Na) - [ 1.060874970000000, 0.000000000000000, -0.050718320000000 ] - [ -0.000000000000000, 1.065280500000000, -0.000000000000000 ] - [ 0.005095270000000, -0.000000000000000, 1.124677300000000 ]- # 3 (Na) - [ 1.174436720000000, -0.000000000000000, 0.012842740000000 ] - [ 0.000000000000000, 1.163296550000000, 0.000000000000000 ] - [ -0.072210590000000, 0.000000000000000, 1.040718420000000 ]- # 4 (Na) - [ 1.178054100000000, -0.000000000000000, 0.018367750000000 ] - [ 0.000000000000000, 1.173118510000000, 0.000000000000000 ] - [ -0.043515580000000, 0.000000000000000, 1.030704620000000 ]- # 5 (C) - [ 2.468033140000000, 0.000000000000000, -0.940192640000000 ] - [ -0.000000000000000, 2.794645890000000, -0.000000000000000 ] - [ -0.953182070000000, 0.000000000000000, 0.553231930000000 ]- # 6 (C) - [ 2.468033140000000, 0.000000000000000, -0.940192640000000 ] - [ -0.000000000000000, 2.794645890000000, -0.000000000000000 ] - [ -0.953182070000000, 0.000000000000000, 0.553231930000000 ]- # 7 (O) - [ -2.099929450000000, 0.000000000000000, 0.552310780000000 ] - [ -0.000000000000000, -1.044710850000000, 0.000000000000000 ] - [ 0.551309620000000, -0.000000000000000, -0.996625340000000 ]- # 8 (O) - [ -1.302612040000000, 0.504672400000000, 0.211497460000000 ] - [ 0.496593520000000, -1.991711540000000, -0.228770380000000 ] - [ 0.227320140000000, -0.195798130000000, -0.858497710000000 ]- # 9 (O) - [ -1.302612040000000, -0.504672400000000, 0.211497460000000 ] - [ -0.496593520000000, -1.991711540000000, 0.228770380000000 ] - [ 0.227320140000000, 0.195798130000000, -0.858497710000000 ]- # 10 (O) - [ -1.302612040000000, -0.504672400000000, 0.211497460000000 ] - [ -0.496593520000000, -1.991711540000000, 0.228770380000000 ] - [ 0.227320140000000, 0.195798130000000, -0.858497710000000 ]- # 11 (O) - [ -1.302612040000000, 0.504672400000000, 0.211497460000000 ] - [ 0.496593520000000, -1.991711540000000, -0.228770380000000 ] - [ 0.227320140000000, -0.195798130000000, -0.858497710000000 ]- # 12 (O) - [ -2.099929450000000, 0.000000000000000, 0.552310780000000 ] - [ -0.000000000000000, -1.044710850000000, 0.000000000000000 ] - [ 0.551309620000000, -0.000000000000000, -0.996625340000000 ]dielectric_constant: - [ 2.474100800000000, 0.000000000000000, -0.176330890000000 ] - [ 0.000000000000000, 2.523405730000000, 0.000000000000000 ] - [ -0.176331410000000, 0.000000000000000, 2.130200440000000 ]displacements:- atom: 1 displacement: [ 0.0099995365160961, 0.0000000000000000, -0.0000962780518168 ] forces: - 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