# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65dc31a1-4505-44e8-b32e-bff09dadc25b/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 K2Ge2Pb2O7 / P-3 (147) / materials id 608014](https://mdr.nims.go.jp/datasets/b1daf10d-d0ce-436e-a9ac-651f65bd12e2) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.779556990000000, -0.000000030000000, 0.000000000000000 ] # a - [ -2.889778480000000, 5.005243190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.000974879999999 ] # c points: - symbol: K # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925436890000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.074563110000000 ] mass: 39.098300 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276404090000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723595910000000 ] mass: 72.640000 - symbol: Pb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.617731760000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.382268240000000 ] mass: 207.200000 - symbol: O # 7 coordinates: [ 0.780593220000000, 0.108300970000000, 0.209855270000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.219406780000000, 0.891699030000000, 0.790144730000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.327707740000000, 0.219406780000000, 0.209855270000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.108300970000000, 0.327707740000000, 0.790144730000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.891699030000000, 0.672292260000000, 0.209855270000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.672292260000000, 0.780593220000000, 0.790144730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173023642595288, 0.099895245829818, 0.000000000000000 ] # a* - [ 0.000000001037054, 0.199790492696691, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124984769356006 ] # c*unit_cell: lattice: - [ 5.779556990000000, -0.000000030000000, 0.000000000000000 ] # a - [ -2.889778480000000, 5.005243190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.000974879999999 ] # c points: - symbol: K # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925436890000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.074563110000000 ] mass: 39.098300 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276404090000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723595910000000 ] mass: 72.640000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.617731760000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.382268240000000 ] mass: 207.200000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.780593220000000, 0.108300970000000, 0.209855270000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.219406780000000, 0.891699030000000, 0.790144730000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.327707740000000, 0.219406780000000, 0.209855270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.108300970000000, 0.327707740000000, 0.790144730000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.891699030000000, 0.672292260000000, 0.209855270000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.672292260000000, 0.780593220000000, 0.790144730000000 ] mass: 15.999400 reduced_to: 13supercell: lattice: - [ 11.559113979999999, -0.000000060000000, 0.000000000000000 ] # a - [ -5.779556960000000, 10.010486380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.001949759999999 ] # c points: - symbol: K # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.462718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.462718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.462718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.462718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.962718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.962718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.962718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.962718445000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.037281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.037281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.037281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.037281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.537281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.537281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.537281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.537281555000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ge # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.138202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.138202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.138202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.638202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.638202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.638202045000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.361797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.361797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.361797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.861797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.861797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.861797955000000 ] mass: 72.640000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.308865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.308865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.308865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.308865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.808865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.808865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.808865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.808865880000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.191134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.191134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.191134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.191134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.691134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.691134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.691134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.691134120000000 ] mass: 207.200000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.390296610000000, 0.054150485000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.890296610000000, 0.054150485000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.390296610000000, 0.554150485000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.890296610000000, 0.554150485000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.390296610000000, 0.054150485000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.890296610000000, 0.054150485000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.390296610000000, 0.554150485000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.890296610000000, 0.554150485000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.109703390000000, 0.445849515000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.609703390000000, 0.445849515000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.109703390000000, 0.945849515000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.609703390000000, 0.945849515000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.109703390000000, 0.445849515000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.609703390000000, 0.445849515000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.109703390000000, 0.945849515000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.609703390000000, 0.945849515000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.163853870000000, 0.109703390000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.663853870000000, 0.109703390000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.163853870000000, 0.609703390000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.663853870000000, 0.609703390000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.163853870000000, 0.109703390000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.663853870000000, 0.109703390000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.163853870000000, 0.609703390000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.663853870000000, 0.609703390000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.054150485000000, 0.163853870000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.554150485000000, 0.163853870000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.054150485000000, 0.663853870000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.554150485000000, 0.663853870000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.054150485000000, 0.163853870000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.554150485000000, 0.163853870000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.054150485000000, 0.663853870000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.554150485000000, 0.663853870000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.445849515000000, 0.336146130000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.945849515000000, 0.336146130000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.445849515000000, 0.836146130000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.945849515000000, 0.836146130000000, 0.104927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.445849515000000, 0.336146130000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.945849515000000, 0.336146130000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.445849515000000, 0.836146130000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.945849515000000, 0.836146130000000, 0.604927635000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.336146130000000, 0.390296610000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.836146130000000, 0.390296610000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.336146130000000, 0.890296610000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.836146130000000, 0.890296610000000, 0.395072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.336146130000000, 0.390296610000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.836146130000000, 0.390296610000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.336146130000000, 0.890296610000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.836146130000000, 0.890296610000000, 0.895072365000000 ] mass: 15.999400 reduced_to: 97born_effective_charge:- # 1 (K) - [ 1.149914860000000, -0.028517360000000, 0.000000000000000 ] - [ 0.028517360000000, 1.149914860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.543607120000000 ]- # 2 (K) - [ 1.149914860000000, -0.028517360000000, 0.000000000000000 ] - [ 0.028517360000000, 1.149914860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.543607120000000 ]- # 3 (Ge) - [ 3.808405300000000, 0.363987880000000, 0.000000000000000 ] - [ -0.363987880000000, 3.808405300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.353305500000000 ]- # 4 (Ge) - [ 3.808405300000000, 0.363987880000000, 0.000000000000000 ] - [ -0.363987880000000, 3.808405300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.353305500000000 ]- # 5 (Pb) - [ 2.580823940000000, -0.150424520000000, 0.000000000000000 ] - [ 0.150424520000000, 2.580823940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.703046730000000 ]- # 6 (Pb) - [ 2.580823940000000, -0.150424520000000, 0.000000000000000 ] - [ 0.150424520000000, 2.580823940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.703046730000000 ]- # 7 (O) - [ -2.714766850000000, 0.809580410000000, 0.381724780000000 ] - [ 0.928043990000000, -1.774187440000000, -0.321156860000000 ] - [ 0.105505130000000, -0.184503240000000, -1.429879070000000 ]- # 8 (O) - [ -2.714766850000000, 0.809580410000000, 0.381724780000000 ] - [ 0.928043990000000, -1.774187440000000, -0.321156860000000 ] - [ 0.105505130000000, -0.184503240000000, -1.429879070000000 ]- # 9 (O) - [ -2.761745728613090, -0.900920721332675, -0.468992390031553 ] - [ -0.782457142194898, -1.727208561386910, -0.170004927407603 ] - [ -0.212537057750729, 0.000881497558487, -1.429879070000000 ]- # 10 (O) - [ -1.611425320000000, -0.014701240000000, 0.000000000000000 ] - [ 0.014701240000000, -1.611425320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.620644250000000 ]- # 11 (O) - [ -1.256918855997073, -0.086355061228611, 0.087267610031553 ] - [ 0.032108524824342, -3.232035434002928, 0.491161787407603 ] - [ 0.107031927750729, 0.183621742441513, -1.429879070000000 ]- # 12 (O) - [ -1.256918855997073, -0.086355061228611, 0.087267610031553 ] - [ 0.032108524824342, -3.232035434002928, 0.491161787407603 ] - [ 0.107031927750729, 0.183621742441513, -1.429879070000000 ]- # 13 (O) - [ -2.761745728613090, -0.900920721332675, -0.468992390031553 ] - [ -0.782457142194898, -1.727208561386910, -0.170004927407603 ] - [ -0.212537057750729, 0.000881497558487, -1.429879070000000 ]dielectric_constant: - [ 3.954501140000000, 0.000001530000000, 0.000000000000000 ] - [ -0.000001530000000, 3.954501140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.208297420000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000519071, 0.0000000000000000 ] forces: - [ -0.0221972900000000, 0.0000177300000000, 0.0007751100000000 ] - 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