# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba13f73a-c0bc-44ae-bb95-bc51d800351c/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 ZrP2O7 / Pnnm (58) / materials id 557754](https://mdr.nims.go.jp/datasets/87c75a4e-9720-4ad6-9488-634b603b61c6) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.798539850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.485110049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.442774290000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: P # 3 coordinates: [ 0.310587840000000, 0.392853650000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.810587840000000, 0.107146350000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.189412160000000, 0.892853650000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.689412160000000, 0.607146350000000, 0.000000000000000 ] mass: 30.973762 - symbol: O # 7 coordinates: [ 0.697032430000000, 0.067054820000000, 0.268116950000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.881165880000000, 0.276764120000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.381165880000000, 0.223235880000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.197032430000000, 0.432945180000000, 0.231883050000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.618834120000000, 0.776764120000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.302967570000000, 0.932945180000000, 0.731883050000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.802967570000000, 0.567054820000000, 0.231883050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.118834120000000, 0.723235880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.802967570000000, 0.567054820000000, 0.768116950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.302967570000000, 0.932945180000000, 0.268116950000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.197032430000000, 0.432945180000000, 0.768116950000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.697032430000000, 0.067054820000000, 0.731883050000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.147090407949878, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117853509749116, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183729830913124 ] # c*unit_cell: lattice: - [ 6.798539850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.485110049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.442774290000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.310587840000000, 0.392853650000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.810587840000000, 0.107146350000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.189412160000000, 0.892853650000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.689412160000000, 0.607146350000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.697032430000000, 0.067054820000000, 0.268116950000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.881165880000000, 0.276764120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.381165880000000, 0.223235880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.197032430000000, 0.432945180000000, 0.231883050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.618834120000000, 0.776764120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.302967570000000, 0.932945180000000, 0.731883050000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.802967570000000, 0.567054820000000, 0.231883050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.118834120000000, 0.723235880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.802967570000000, 0.567054820000000, 0.768116950000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.302967570000000, 0.932945180000000, 0.268116950000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.197032430000000, 0.432945180000000, 0.768116950000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.697032430000000, 0.067054820000000, 0.731883050000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 13.597079700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.485110049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.885548580000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.155293920000000, 0.392853650000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.655293920000000, 0.392853650000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.155293920000000, 0.392853650000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.655293920000000, 0.392853650000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.405293920000000, 0.107146350000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.905293920000000, 0.107146350000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.405293920000000, 0.107146350000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.905293920000000, 0.107146350000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.094706080000000, 0.892853650000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.594706080000000, 0.892853650000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.094706080000000, 0.892853650000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.594706080000000, 0.892853650000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.344706080000000, 0.607146350000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.844706080000000, 0.607146350000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.344706080000000, 0.607146350000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.844706080000000, 0.607146350000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.348516215000000, 0.067054820000000, 0.134058475000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.848516215000000, 0.067054820000000, 0.134058475000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.348516215000000, 0.067054820000000, 0.634058475000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.848516215000000, 0.067054820000000, 0.634058475000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.440582940000000, 0.276764120000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.940582940000000, 0.276764120000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.440582940000000, 0.276764120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.940582940000000, 0.276764120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.190582940000000, 0.223235880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.690582940000000, 0.223235880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.190582940000000, 0.223235880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.690582940000000, 0.223235880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.098516215000000, 0.432945180000000, 0.115941525000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.598516215000000, 0.432945180000000, 0.115941525000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.098516215000000, 0.432945180000000, 0.615941525000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.598516215000000, 0.432945180000000, 0.615941525000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.309417060000000, 0.776764120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.809417060000000, 0.776764120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.309417060000000, 0.776764120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.809417060000000, 0.776764120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.151483785000000, 0.932945180000000, 0.365941525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.651483785000000, 0.932945180000000, 0.365941525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.151483785000000, 0.932945180000000, 0.865941525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.651483785000000, 0.932945180000000, 0.865941525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.401483785000000, 0.567054820000000, 0.115941525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.901483785000000, 0.567054820000000, 0.115941525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.401483785000000, 0.567054820000000, 0.615941525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.901483785000000, 0.567054820000000, 0.615941525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.059417060000000, 0.723235880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.559417060000000, 0.723235880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.059417060000000, 0.723235880000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.559417060000000, 0.723235880000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.401483785000000, 0.567054820000000, 0.384058475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.901483785000000, 0.567054820000000, 0.384058475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.401483785000000, 0.567054820000000, 0.884058475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.901483785000000, 0.567054820000000, 0.884058475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.151483785000000, 0.932945180000000, 0.134058475000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.651483785000000, 0.932945180000000, 0.134058475000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.151483785000000, 0.932945180000000, 0.634058475000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.651483785000000, 0.932945180000000, 0.634058475000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.098516215000000, 0.432945180000000, 0.384058475000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.598516215000000, 0.432945180000000, 0.384058475000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.098516215000000, 0.432945180000000, 0.884058475000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.598516215000000, 0.432945180000000, 0.884058475000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.348516215000000, 0.067054820000000, 0.365941525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.848516215000000, 0.067054820000000, 0.365941525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.348516215000000, 0.067054820000000, 0.865941525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.848516215000000, 0.067054820000000, 0.865941525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Zr) - [ 5.516143590000000, -0.197214290000000, 0.000000000000000 ] - [ -0.138422510000000, 5.961627370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.265163800000000 ]- # 2 (Zr) - [ 5.516143590000000, 0.197214290000000, 0.000000000000000 ] - [ 0.138422510000000, 5.961627370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.265163800000000 ]- # 3 (P) - [ 4.693120140000000, -0.239769440000000, 0.000000000000000 ] - [ -0.207621450000000, 4.531008030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.386967390000000 ]- # 4 (P) - [ 4.693120140000000, 0.239769440000000, 0.000000000000000 ] - [ 0.207621450000000, 4.531008030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.386967390000000 ]- # 5 (P) - [ 4.693120140000000, 0.239769440000000, 0.000000000000000 ] - [ 0.207621450000000, 4.531008030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.386967390000000 ]- # 6 (P) - [ 4.693120140000000, -0.239769440000000, 0.000000000000000 ] - [ -0.207621450000000, 4.531008030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.386967390000000 ]- # 7 (O) - [ -2.126831990000000, -0.515893720000000, -1.368770750000000 ] - [ -0.522334120000000, -1.296419370000000, -0.599018270000000 ] - [ -1.426360930000000, -0.620667510000000, -2.963379090000000 ]- # 8 (O) - [ -1.515829750000000, -1.191196740000000, 0.000000000000000 ] - [ -1.151900410000000, -3.865349250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105808650000000 ]- # 9 (O) - [ -1.515829750000000, 1.191196740000000, 0.000000000000000 ] - [ 1.151900410000000, -3.865349250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105808650000000 ]- # 10 (O) - [ -2.126831990000000, 0.515893720000000, 1.368770750000000 ] - [ 0.522334120000000, -1.296419370000000, -0.599018270000000 ] - [ 1.426360930000000, -0.620667510000000, -2.963379090000000 ]- # 11 (O) - [ -1.515829750000000, 1.191196740000000, 0.000000000000000 ] - [ 1.151900410000000, -3.865349250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105808650000000 ]- # 12 (O) - [ -2.126831990000000, -0.515893720000000, -1.368770750000000 ] - [ -0.522334120000000, -1.296419370000000, -0.599018270000000 ] - [ -1.426360930000000, -0.620667510000000, -2.963379090000000 ]- # 13 (O) - [ -2.126831990000000, 0.515893720000000, -1.368770750000000 ] - [ 0.522334120000000, -1.296419370000000, 0.599018270000000 ] - [ -1.426360930000000, 0.620667510000000, -2.963379090000000 ]- # 14 (O) - [ -1.515829750000000, -1.191196740000000, 0.000000000000000 ] - [ -1.151900410000000, -3.865349250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105808650000000 ]- # 15 (O) - [ -2.126831990000000, 0.515893720000000, 1.368770750000000 ] - [ 0.522334120000000, -1.296419370000000, -0.599018270000000 ] - [ 1.426360930000000, -0.620667510000000, -2.963379090000000 ]- # 16 (O) - [ -2.126831990000000, -0.515893720000000, 1.368770750000000 ] - [ -0.522334120000000, -1.296419370000000, 0.599018270000000 ] - [ 1.426360930000000, 0.620667510000000, -2.963379090000000 ]- # 17 (O) - [ -3.363396410000000, -1.589685890000000, 0.000000000000000 ] - [ -1.508448340000000, -2.107267450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.973964920000000 ]- # 18 (O) - [ -2.126831990000000, 0.515893720000000, -1.368770750000000 ] - [ 0.522334120000000, -1.296419370000000, 0.599018270000000 ] - [ -1.426360930000000, 0.620667510000000, -2.963379090000000 ]- # 19 (O) - [ -2.126831990000000, -0.515893720000000, 1.368770750000000 ] - [ -0.522334120000000, -1.296419370000000, 0.599018270000000 ] - [ 1.426360930000000, 0.620667510000000, -2.963379090000000 ]- # 20 (O) - [ -3.363396410000000, 1.589685890000000, 0.000000000000000 ] - [ 1.508448340000000, -2.107267450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.973964920000000 ]dielectric_constant: - [ 2.799321900000000, 0.000000000000000, 0.000000000000000 ] - 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