# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/884d6d0e-8f53-46dd-a61d-563d92a62a53/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 SrZrO3 / Pnma (62) / materials id 4387](https://mdr.nims.go.jp/datasets/33388f32-0f7b-4c2a-bfb2-1e6ecea146c2) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.820861530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172784010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.765655650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.285855090000000, 0.459248550000000, 0.713931990000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.214144910000000, 0.540751450000000, 0.213931990000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.785855090000000, 0.040751450000000, 0.786068010000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.714144910000000, 0.959248550000000, 0.286068010000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.714144910000000, 0.540751450000000, 0.286068010000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.785855090000000, 0.459248550000000, 0.786068010000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.214144910000000, 0.959248550000000, 0.213931990000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.285855090000000, 0.040751450000000, 0.713931990000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.979885860000000, 0.250000000000000, 0.423079310000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.520114140000000, 0.750000000000000, 0.923079310000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.479885860000000, 0.250000000000000, 0.076920690000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.020114140000000, 0.750000000000000, 0.576920690000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.532630140000000, 0.250000000000000, 0.507560630000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.967369860000000, 0.750000000000000, 0.007560630000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.032630140000000, 0.250000000000000, 0.992439370000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.467369860000000, 0.750000000000000, 0.492439370000000 ] mass: 87.620000 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.171795875034327, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122357326313338, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173440812407866 ] # c*unit_cell: lattice: - [ 5.820861530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172784010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.765655650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.285855090000000, 0.459248550000000, 0.713931990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.214144910000000, 0.540751450000000, 0.213931990000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.785855090000000, 0.040751450000000, 0.786068010000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.714144910000000, 0.959248550000000, 0.286068010000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.714144910000000, 0.540751450000000, 0.286068010000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.785855090000000, 0.459248550000000, 0.786068010000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.214144910000000, 0.959248550000000, 0.213931990000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.285855090000000, 0.040751450000000, 0.713931990000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.979885860000000, 0.250000000000000, 0.423079310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.520114140000000, 0.750000000000000, 0.923079310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.479885860000000, 0.250000000000000, 0.076920690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.020114140000000, 0.750000000000000, 0.576920690000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.532630140000000, 0.250000000000000, 0.507560630000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.967369860000000, 0.750000000000000, 0.007560630000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.032630140000000, 0.250000000000000, 0.992439370000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.467369860000000, 0.750000000000000, 0.492439370000000 ] mass: 87.620000 reduced_to: 16 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 20supercell: lattice: - [ 11.641723060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172784010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.531311300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.142927545000000, 0.459248550000000, 0.356965995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.642927545000000, 0.459248550000000, 0.356965995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.142927545000000, 0.459248550000000, 0.856965995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.642927545000000, 0.459248550000000, 0.856965995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.107072455000000, 0.540751450000000, 0.106965995000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.607072455000000, 0.540751450000000, 0.106965995000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.107072455000000, 0.540751450000000, 0.606965995000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.607072455000000, 0.540751450000000, 0.606965995000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.392927545000000, 0.040751450000000, 0.393034005000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.892927545000000, 0.040751450000000, 0.393034005000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.392927545000000, 0.040751450000000, 0.893034005000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.892927545000000, 0.040751450000000, 0.893034005000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.357072455000000, 0.959248550000000, 0.143034005000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.857072455000000, 0.959248550000000, 0.143034005000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.357072455000000, 0.959248550000000, 0.643034005000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.857072455000000, 0.959248550000000, 0.643034005000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.357072455000000, 0.540751450000000, 0.143034005000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.857072455000000, 0.540751450000000, 0.143034005000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.357072455000000, 0.540751450000000, 0.643034005000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.857072455000000, 0.540751450000000, 0.643034005000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.392927545000000, 0.459248550000000, 0.393034005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.892927545000000, 0.459248550000000, 0.393034005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.392927545000000, 0.459248550000000, 0.893034005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.892927545000000, 0.459248550000000, 0.893034005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.107072455000000, 0.959248550000000, 0.106965995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.607072455000000, 0.959248550000000, 0.106965995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.107072455000000, 0.959248550000000, 0.606965995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.607072455000000, 0.959248550000000, 0.606965995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.142927545000000, 0.040751450000000, 0.356965995000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.642927545000000, 0.040751450000000, 0.356965995000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.142927545000000, 0.040751450000000, 0.856965995000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.642927545000000, 0.040751450000000, 0.856965995000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.489942930000000, 0.250000000000000, 0.211539655000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.989942930000000, 0.250000000000000, 0.211539655000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.489942930000000, 0.250000000000000, 0.711539655000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.989942930000000, 0.250000000000000, 0.711539655000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.260057070000000, 0.750000000000000, 0.461539655000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.760057070000000, 0.750000000000000, 0.461539655000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.260057070000000, 0.750000000000000, 0.961539655000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.760057070000000, 0.750000000000000, 0.961539655000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.239942930000000, 0.250000000000000, 0.038460345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.739942930000000, 0.250000000000000, 0.038460345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.239942930000000, 0.250000000000000, 0.538460345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.739942930000000, 0.250000000000000, 0.538460345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.010057070000000, 0.750000000000000, 0.288460345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.510057070000000, 0.750000000000000, 0.288460345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.010057070000000, 0.750000000000000, 0.788460345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.510057070000000, 0.750000000000000, 0.788460345000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.266315070000000, 0.250000000000000, 0.253780315000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.766315070000000, 0.250000000000000, 0.253780315000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.266315070000000, 0.250000000000000, 0.753780315000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.766315070000000, 0.250000000000000, 0.753780315000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.483684930000000, 0.750000000000000, 0.003780315000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.983684930000000, 0.750000000000000, 0.003780315000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.483684930000000, 0.750000000000000, 0.503780315000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.983684930000000, 0.750000000000000, 0.503780315000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.016315070000000, 0.250000000000000, 0.496219685000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.516315070000000, 0.250000000000000, 0.496219685000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.016315070000000, 0.250000000000000, 0.996219685000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.516315070000000, 0.250000000000000, 0.996219685000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.233684930000000, 0.750000000000000, 0.246219685000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.733684930000000, 0.750000000000000, 0.246219685000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.233684930000000, 0.750000000000000, 0.746219685000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.733684930000000, 0.750000000000000, 0.746219685000000 ] mass: 87.620000 reduced_to: 61 - symbol: Zr # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 65 - symbol: Zr # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 69 - symbol: Zr # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 77 - symbol: Zr # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.320839010000000, 0.069138240000000, -1.392597190000000 ] - [ 0.084835340000000, -1.864768220000000, -0.001840000000000 ] - [ -1.359206550000000, -0.004792960000000, -3.257675190000000 ]- # 2 (O) - [ -3.320839010000000, 0.069138240000000, 1.392597190000000 ] - [ 0.084835340000000, -1.864768220000000, 0.001840000000000 ] - [ 1.359206550000000, 0.004792960000000, -3.257675190000000 ]- # 3 (O) - [ -3.320839010000000, -0.069138240000000, 1.392597190000000 ] - [ -0.084835340000000, -1.864768220000000, -0.001840000000000 ] - [ 1.359206550000000, -0.004792960000000, -3.257675190000000 ]- # 4 (O) - [ -3.320839010000000, -0.069138240000000, -1.392597190000000 ] - [ -0.084835340000000, -1.864768220000000, 0.001840000000000 ] - [ -1.359206550000000, 0.004792960000000, -3.257675190000000 ]- # 5 (O) - [ -3.320839010000000, 0.069138240000000, -1.392597190000000 ] - [ 0.084835340000000, -1.864768220000000, -0.001840000000000 ] - [ -1.359206550000000, -0.004792960000000, -3.257675190000000 ]- # 6 (O) - [ -3.320839010000000, 0.069138240000000, 1.392597190000000 ] - [ 0.084835340000000, -1.864768220000000, 0.001840000000000 ] - [ 1.359206550000000, 0.004792960000000, -3.257675190000000 ]- # 7 (O) - [ -3.320839010000000, -0.069138240000000, 1.392597190000000 ] - [ -0.084835340000000, -1.864768220000000, -0.001840000000000 ] - [ 1.359206550000000, -0.004792960000000, -3.257675190000000 ]- # 8 (O) - [ -3.320839010000000, -0.069138240000000, -1.392597190000000 ] - [ -0.084835340000000, -1.864768220000000, 0.001840000000000 ] - [ -1.359206550000000, 0.004792960000000, -3.257675190000000 ]- # 9 (O) - [ -1.797820840000000, 0.000000000000000, 0.091447620000000 ] - [ 0.000000000000000, -4.724326400000000, 0.000000000000000 ] - [ 0.018992920000000, 0.000000000000000, -2.013735870000000 ]- # 10 (O) - [ -1.797820840000000, 0.000000000000000, -0.091447620000000 ] - [ 0.000000000000000, -4.724326400000000, 0.000000000000000 ] - [ -0.018992920000000, 0.000000000000000, -2.013735870000000 ]- # 11 (O) - [ -1.797820840000000, 0.000000000000000, -0.091447620000000 ] - [ 0.000000000000000, -4.724326400000000, 0.000000000000000 ] - [ -0.018992920000000, 0.000000000000000, -2.013735870000000 ]- # 12 (O) - [ -1.797820840000000, 0.000000000000000, 0.091447620000000 ] - [ 0.000000000000000, -4.724326400000000, 0.000000000000000 ] - [ 0.018992920000000, 0.000000000000000, -2.013735870000000 ]- # 13 (Sr) - [ 2.473030290000000, 0.000000000000000, -0.144678990000000 ] - [ 0.000000000000000, 2.459320290000000, 0.000000000000000 ] - [ -0.127881100000000, 0.000000000000000, 2.552056950000000 ]- # 14 (Sr) - [ 2.473030290000000, 0.000000000000000, 0.144678990000000 ] - [ 0.000000000000000, 2.459320290000000, 0.000000000000000 ] - [ 0.127881100000000, 0.000000000000000, 2.552056950000000 ]- # 15 (Sr) - [ 2.473030290000000, 0.000000000000000, 0.144678990000000 ] - [ 0.000000000000000, 2.459320290000000, 0.000000000000000 ] - [ 0.127881100000000, 0.000000000000000, 2.552056950000000 ]- # 16 (Sr) - [ 2.473030290000000, 0.000000000000000, -0.144678990000000 ] - [ 0.000000000000000, 2.459320290000000, 0.000000000000000 ] - [ -0.127881100000000, 0.000000000000000, 2.552056950000000 ]- # 17 (Zr) - [ 5.966468560000000, -0.079989630000000, -0.214014320000000 ] - [ -0.150921820000000, 5.994542550000000, -0.346082320000000 ] - [ 0.330105520000000, 0.518973060000000, 5.977029300000000 ]- # 18 (Zr) - [ 5.966468560000000, -0.079989630000000, 0.214014320000000 ] - [ -0.150921820000000, 5.994542550000000, 0.346082320000000 ] - [ -0.330105520000000, -0.518973060000000, 5.977029300000000 ]- # 19 (Zr) - [ 5.966468560000000, 0.079989630000000, 0.214014320000000 ] - [ 0.150921820000000, 5.994542550000000, -0.346082320000000 ] - [ -0.330105520000000, 0.518973060000000, 5.977029300000000 ]- # 20 (Zr) - [ 5.966468560000000, 0.079989630000000, -0.214014320000000 ] - [ 0.150921820000000, 5.994542550000000, 0.346082320000000 ] - [ 0.330105520000000, -0.518973060000000, 5.977029300000000 ]dielectric_constant: - [ 4.712527170000000, 0.000000000000000, 0.000000000000000 ] - 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