# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4f1b17c-66ab-440c-a139-563de14cb843/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 Cs5YO4 / Pmmn (59) / materials id 769228](https://mdr.nims.go.jp/datasets/f4b5cbe1-9e07-4c05-b6c0-19f545393524) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.431071070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.651615039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.865356010000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.736568730000000, 0.687992340000000, 0.257979880000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.263431270000000, 0.687992340000000, 0.257979880000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.838733400000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.736568730000000, 0.312007660000000, 0.257979880000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.263431270000000, 0.312007660000000, 0.257979880000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.763431270000000, 0.187992340000000, 0.742020120000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.236568730000000, 0.187992340000000, 0.742020120000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.161266600000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.763431270000000, 0.812007660000000, 0.742020120000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.236568730000000, 0.812007660000000, 0.742020120000000 ] mass: 132.905452 - symbol: Y # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.783221270000000 ] mass: 88.905850 - symbol: Y # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216778730000000 ] mass: 88.905850 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.688663230000000, 0.953559390000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.717890350000000, 0.500000000000000, 0.619522010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.282109650000000, 0.500000000000000, 0.619522010000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.311336770000000, 0.953559390000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.188663230000000, 0.046440610000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.782109650000000, 0.000000000000000, 0.380477990000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.217890350000000, 0.000000000000000, 0.380477990000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.811336770000000, 0.046440610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.118608892238884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103609602730280, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145658870209121 ] # c*unit_cell: lattice: - [ 8.431071070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.651615039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.865356010000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.736568730000000, 0.687992340000000, 0.257979880000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.263431270000000, 0.687992340000000, 0.257979880000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.838733400000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.736568730000000, 0.312007660000000, 0.257979880000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.263431270000000, 0.312007660000000, 0.257979880000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.763431270000000, 0.187992340000000, 0.742020120000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.236568730000000, 0.187992340000000, 0.742020120000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.161266600000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.763431270000000, 0.812007660000000, 0.742020120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.236568730000000, 0.812007660000000, 0.742020120000000 ] mass: 132.905452 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.783221270000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216778730000000 ] mass: 88.905850 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.688663230000000, 0.953559390000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.717890350000000, 0.500000000000000, 0.619522010000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.282109650000000, 0.500000000000000, 0.619522010000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.311336770000000, 0.953559390000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.188663230000000, 0.046440610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.782109650000000, 0.000000000000000, 0.380477990000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.217890350000000, 0.000000000000000, 0.380477990000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.811336770000000, 0.046440610000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 16.862142140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.651615039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.730712020000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.368284365000000, 0.687992340000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.868284365000000, 0.687992340000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.368284365000000, 0.687992340000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.868284365000000, 0.687992340000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.131715635000000, 0.687992340000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.631715635000000, 0.687992340000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.131715635000000, 0.687992340000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.631715635000000, 0.687992340000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.419366700000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.419366700000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.919366700000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.919366700000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.368284365000000, 0.312007660000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.868284365000000, 0.312007660000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.368284365000000, 0.312007660000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.868284365000000, 0.312007660000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.131715635000000, 0.312007660000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.631715635000000, 0.312007660000000, 0.128989940000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.131715635000000, 0.312007660000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.631715635000000, 0.312007660000000, 0.628989940000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.381715635000000, 0.187992340000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.881715635000000, 0.187992340000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.381715635000000, 0.187992340000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.881715635000000, 0.187992340000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.118284365000000, 0.187992340000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.618284365000000, 0.187992340000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.118284365000000, 0.187992340000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.618284365000000, 0.187992340000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.080633300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.080633300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.580633300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.580633300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.381715635000000, 0.812007660000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.881715635000000, 0.812007660000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.381715635000000, 0.812007660000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.881715635000000, 0.812007660000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.118284365000000, 0.812007660000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.618284365000000, 0.812007660000000, 0.371010060000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.118284365000000, 0.812007660000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.618284365000000, 0.812007660000000, 0.871010060000000 ] mass: 132.905452 reduced_to: 37 - symbol: Y # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.391610635000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.391610635000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.891610635000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.891610635000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.108389365000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.108389365000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.608389365000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.608389365000000 ] mass: 88.905850 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.688663230000000, 0.476779695000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.688663230000000, 0.476779695000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.688663230000000, 0.976779695000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.688663230000000, 0.976779695000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.358945175000000, 0.500000000000000, 0.309761005000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.858945175000000, 0.500000000000000, 0.309761005000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.358945175000000, 0.500000000000000, 0.809761005000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.858945175000000, 0.500000000000000, 0.809761005000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.141054825000000, 0.500000000000000, 0.309761005000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.641054825000000, 0.500000000000000, 0.309761005000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.141054825000000, 0.500000000000000, 0.809761005000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.641054825000000, 0.500000000000000, 0.809761005000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.311336770000000, 0.476779695000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.311336770000000, 0.476779695000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.311336770000000, 0.976779695000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.311336770000000, 0.976779695000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.188663230000000, 0.023220305000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.188663230000000, 0.023220305000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.188663230000000, 0.523220305000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.188663230000000, 0.523220305000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.391054825000000, 0.000000000000000, 0.190238995000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.891054825000000, 0.000000000000000, 0.190238995000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.391054825000000, 0.000000000000000, 0.690238995000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.891054825000000, 0.000000000000000, 0.690238995000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.108945175000000, 0.000000000000000, 0.190238995000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.608945175000000, 0.000000000000000, 0.190238995000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.108945175000000, 0.000000000000000, 0.690238995000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.608945175000000, 0.000000000000000, 0.690238995000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.811336770000000, 0.023220305000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.811336770000000, 0.023220305000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.811336770000000, 0.523220305000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.811336770000000, 0.523220305000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.173423330000000, 0.261599600000000, 0.037523110000000 ] - [ 0.315789950000000, 1.253081170000000, -0.186297330000000 ] - [ 0.044211600000000, -0.188980150000000, 1.420187940000000 ]- # 2 (Cs) - [ 1.173423330000000, -0.261599600000000, -0.037523110000000 ] - [ -0.315789950000000, 1.253081170000000, -0.186297330000000 ] - [ -0.044211600000000, -0.188980150000000, 1.420187940000000 ]- # 3 (Cs) - [ 1.841168950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.112156100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.924861760000000 ]- # 4 (Cs) - [ 1.173423330000000, -0.261599600000000, 0.037523110000000 ] - [ -0.315789950000000, 1.253081170000000, 0.186297330000000 ] - [ 0.044211600000000, 0.188980150000000, 1.420187940000000 ]- # 5 (Cs) - [ 1.173423330000000, 0.261599600000000, -0.037523110000000 ] - [ 0.315789950000000, 1.253081170000000, 0.186297330000000 ] - [ -0.044211600000000, 0.188980150000000, 1.420187940000000 ]- # 6 (Cs) - [ 1.173423330000000, -0.261599600000000, 0.037523110000000 ] - [ -0.315789950000000, 1.253081170000000, 0.186297330000000 ] - [ 0.044211600000000, 0.188980150000000, 1.420187940000000 ]- # 7 (Cs) - [ 1.173423330000000, 0.261599600000000, -0.037523110000000 ] - [ 0.315789950000000, 1.253081170000000, 0.186297330000000 ] - [ -0.044211600000000, 0.188980150000000, 1.420187940000000 ]- # 8 (Cs) - [ 1.841168950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.112156100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.924861760000000 ]- # 9 (Cs) - [ 1.173423330000000, 0.261599600000000, 0.037523110000000 ] - [ 0.315789950000000, 1.253081170000000, -0.186297330000000 ] - [ 0.044211600000000, -0.188980150000000, 1.420187940000000 ]- # 10 (Cs) - [ 1.173423330000000, -0.261599600000000, -0.037523110000000 ] - [ -0.315789950000000, 1.253081170000000, -0.186297330000000 ] - [ -0.044211600000000, -0.188980150000000, 1.420187940000000 ]- # 11 (Y) - [ 3.037238160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.840454210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.060264860000000 ]- # 12 (Y) - [ 3.037238160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.840454210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.060264860000000 ]- # 13 (O) - [ -2.180546040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.401515380000000, -0.581726670000000 ] - [ 0.000000000000000, -0.477569490000000, -2.165747920000000 ]- # 14 (O) - [ -2.605504180000000, 0.000000000000000, 0.294317590000000 ] - [ 0.000000000000000, -2.080952130000000, 0.000000000000000 ] - [ 0.327117350000000, 0.000000000000000, -2.167191270000000 ]- # 15 (O) - [ -2.605504180000000, 0.000000000000000, -0.294317590000000 ] - [ 0.000000000000000, -2.080952130000000, 0.000000000000000 ] - [ -0.327117350000000, 0.000000000000000, -2.167191270000000 ]- # 16 (O) - [ -2.180546040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.401515380000000, 0.581726670000000 ] - [ 0.000000000000000, 0.477569490000000, -2.165747920000000 ]- # 17 (O) - [ -2.180546040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.401515380000000, 0.581726670000000 ] - [ 0.000000000000000, 0.477569490000000, -2.165747920000000 ]- # 18 (O) - [ -2.605504180000000, 0.000000000000000, 0.294317590000000 ] - [ 0.000000000000000, -2.080952130000000, 0.000000000000000 ] - [ 0.327117350000000, 0.000000000000000, -2.167191270000000 ]- # 19 (O) - [ -2.605504180000000, 0.000000000000000, -0.294317590000000 ] - [ 0.000000000000000, -2.080952130000000, 0.000000000000000 ] - [ -0.327117350000000, 0.000000000000000, -2.167191270000000 ]- # 20 (O) - [ -2.180546040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.401515380000000, -0.581726670000000 ] - [ 0.000000000000000, -0.477569490000000, -2.165747920000000 ]dielectric_constant: - [ 3.693389280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.632788390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.552160560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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