# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17d92d00-363e-40d2-aaa6-14f219bb1715/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 NaNO / P2_1/c (14) / materials id 3967](https://mdr.nims.go.jp/datasets/4f6806fc-a300-46ce-9d8c-3c93a28b9b25) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.091846050000000, 0.000000000000000, -0.001131080000000 ] # a - [ 0.000000000000000, 9.179333529999999, 0.000000000000000 ] # b - [ -0.912668760000000, 0.000000000000000, 6.031448970000000 ] # c points: - symbol: N # 1 coordinates: [ 0.780830260000000, 0.328261610000000, 0.840827840000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.902568880000000, 0.071458930000000, 0.250857240000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.097431120000000, 0.571458930000000, 0.249142760000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.097431120000000, 0.928541070000000, 0.749142760000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.780830260000000, 0.171738390000000, 0.340827840000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.219169740000000, 0.671738390000000, 0.159172160000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.219169740000000, 0.828261610000000, 0.659172160000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.902568880000000, 0.428541070000000, 0.750857240000000 ] mass: 14.006700 - symbol: O # 9 coordinates: [ 0.524551890000000, 0.152017740000000, 0.361332220000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.524551890000000, 0.347982260000000, 0.861332220000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.475448110000000, 0.847982260000000, 0.638667780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.475448110000000, 0.652017740000000, 0.138667780000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.769381800000000, 0.549994770000000, 0.679327230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.230618200000000, 0.049994770000000, 0.820672770000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.230618200000000, 0.450005230000000, 0.320672770000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.769381800000000, 0.950005230000000, 0.179327230000000 ] mass: 15.999400 - symbol: Na # 17 coordinates: [ 0.790884250000000, 0.751889090000000, 0.936607250000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.209115750000000, 0.251889090000000, 0.563392750000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.209115750000000, 0.248110910000000, 0.063392750000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.790884250000000, 0.748110910000000, 0.436607250000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.682405200000000, 0.064238140000000, 0.780031870000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.317594800000000, 0.564238140000000, 0.719968130000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.317594800000000, 0.935761860000000, 0.219968130000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.682405200000000, 0.435761860000000, 0.280031870000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.196399027874914, 0.000000000000000, 0.029718772077384 ] # a* - [ 0.000000000000000, 0.108940370968305, 0.000000000000000 ] # b* - [ 0.000036830787022, 0.000000000000000, 0.165803212342974 ] # c*unit_cell: lattice: - [ 5.091846050000000, 0.000000000000000, -0.001131080000000 ] # a - [ 0.000000000000000, 9.179333529999999, 0.000000000000000 ] # b - [ -0.912668760000000, 0.000000000000000, 6.031448970000000 ] # c points: - symbol: N # 1 coordinates: [ 0.780830260000000, 0.328261610000000, 0.840827840000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.902568880000000, 0.071458930000000, 0.250857240000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.097431120000000, 0.571458930000000, 0.249142760000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.097431120000000, 0.928541070000000, 0.749142760000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.780830260000000, 0.171738390000000, 0.340827840000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.219169740000000, 0.671738390000000, 0.159172160000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.219169740000000, 0.828261610000000, 0.659172160000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.902568880000000, 0.428541070000000, 0.750857240000000 ] mass: 14.006700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.524551890000000, 0.152017740000000, 0.361332220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.524551890000000, 0.347982260000000, 0.861332220000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.475448110000000, 0.847982260000000, 0.638667780000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.475448110000000, 0.652017740000000, 0.138667780000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.769381800000000, 0.549994770000000, 0.679327230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.230618200000000, 0.049994770000000, 0.820672770000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.230618200000000, 0.450005230000000, 0.320672770000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.769381800000000, 0.950005230000000, 0.179327230000000 ] mass: 15.999400 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.790884250000000, 0.751889090000000, 0.936607250000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.209115750000000, 0.251889090000000, 0.563392750000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.209115750000000, 0.248110910000000, 0.063392750000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.790884250000000, 0.748110910000000, 0.436607250000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.682405200000000, 0.064238140000000, 0.780031870000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.317594800000000, 0.564238140000000, 0.719968130000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.317594800000000, 0.935761860000000, 0.219968130000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.682405200000000, 0.435761860000000, 0.280031870000000 ] mass: 22.989769 reduced_to: 24supercell: lattice: - [ 10.183692100000000, 0.000000000000000, -0.002262160000000 ] # a - [ 0.000000000000000, 9.179333529999999, 0.000000000000000 ] # b - [ -1.825337520000000, 0.000000000000000, 12.062897939999999 ] # c points: - symbol: N # 1 coordinates: [ 0.390415130000000, 0.328261610000000, 0.420413920000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.890415130000000, 0.328261610000000, 0.420413920000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.390415130000000, 0.328261610000000, 0.920413920000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.890415130000000, 0.328261610000000, 0.920413920000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.451284440000000, 0.071458930000000, 0.125428620000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.951284440000000, 0.071458930000000, 0.125428620000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.451284440000000, 0.071458930000000, 0.625428620000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.951284440000000, 0.071458930000000, 0.625428620000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.048715560000000, 0.571458930000000, 0.124571380000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.548715560000000, 0.571458930000000, 0.124571380000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.048715560000000, 0.571458930000000, 0.624571380000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.548715560000000, 0.571458930000000, 0.624571380000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.048715560000000, 0.928541070000000, 0.374571380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.548715560000000, 0.928541070000000, 0.374571380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.048715560000000, 0.928541070000000, 0.874571380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.548715560000000, 0.928541070000000, 0.874571380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.390415130000000, 0.171738390000000, 0.170413920000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.890415130000000, 0.171738390000000, 0.170413920000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.390415130000000, 0.171738390000000, 0.670413920000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.890415130000000, 0.171738390000000, 0.670413920000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.109584870000000, 0.671738390000000, 0.079586080000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.609584870000000, 0.671738390000000, 0.079586080000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.109584870000000, 0.671738390000000, 0.579586080000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.609584870000000, 0.671738390000000, 0.579586080000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.109584870000000, 0.828261610000000, 0.329586080000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.609584870000000, 0.828261610000000, 0.329586080000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.109584870000000, 0.828261610000000, 0.829586080000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.609584870000000, 0.828261610000000, 0.829586080000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.451284440000000, 0.428541070000000, 0.375428620000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.951284440000000, 0.428541070000000, 0.375428620000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.451284440000000, 0.428541070000000, 0.875428620000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.951284440000000, 0.428541070000000, 0.875428620000000 ] mass: 14.006700 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.262275945000000, 0.152017740000000, 0.180666110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.762275945000000, 0.152017740000000, 0.180666110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.262275945000000, 0.152017740000000, 0.680666110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.762275945000000, 0.152017740000000, 0.680666110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.262275945000000, 0.347982260000000, 0.430666110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.762275945000000, 0.347982260000000, 0.430666110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.262275945000000, 0.347982260000000, 0.930666110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.762275945000000, 0.347982260000000, 0.930666110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.237724055000000, 0.847982260000000, 0.319333890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.737724055000000, 0.847982260000000, 0.319333890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.237724055000000, 0.847982260000000, 0.819333890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.737724055000000, 0.847982260000000, 0.819333890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.237724055000000, 0.652017740000000, 0.069333890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.737724055000000, 0.652017740000000, 0.069333890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.237724055000000, 0.652017740000000, 0.569333890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.737724055000000, 0.652017740000000, 0.569333890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.384690900000000, 0.549994770000000, 0.339663615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.884690900000000, 0.549994770000000, 0.339663615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.384690900000000, 0.549994770000000, 0.839663615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.884690900000000, 0.549994770000000, 0.839663615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.115309100000000, 0.049994770000000, 0.410336385000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.615309100000000, 0.049994770000000, 0.410336385000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.115309100000000, 0.049994770000000, 0.910336385000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.615309100000000, 0.049994770000000, 0.910336385000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.115309100000000, 0.450005230000000, 0.160336385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.615309100000000, 0.450005230000000, 0.160336385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.115309100000000, 0.450005230000000, 0.660336385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.615309100000000, 0.450005230000000, 0.660336385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.384690900000000, 0.950005230000000, 0.089663615000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.884690900000000, 0.950005230000000, 0.089663615000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.384690900000000, 0.950005230000000, 0.589663615000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.884690900000000, 0.950005230000000, 0.589663615000000 ] mass: 15.999400 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.395442125000000, 0.751889090000000, 0.468303625000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.895442125000000, 0.751889090000000, 0.468303625000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.395442125000000, 0.751889090000000, 0.968303625000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.895442125000000, 0.751889090000000, 0.968303625000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.104557875000000, 0.251889090000000, 0.281696375000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.604557875000000, 0.251889090000000, 0.281696375000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.104557875000000, 0.251889090000000, 0.781696375000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.604557875000000, 0.251889090000000, 0.781696375000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.104557875000000, 0.248110910000000, 0.031696375000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.604557875000000, 0.248110910000000, 0.031696375000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.104557875000000, 0.248110910000000, 0.531696375000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.604557875000000, 0.248110910000000, 0.531696375000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.395442125000000, 0.748110910000000, 0.218303625000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.895442125000000, 0.748110910000000, 0.218303625000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.395442125000000, 0.748110910000000, 0.718303625000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.895442125000000, 0.748110910000000, 0.718303625000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.341202600000000, 0.064238140000000, 0.390015935000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.841202600000000, 0.064238140000000, 0.390015935000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.341202600000000, 0.064238140000000, 0.890015935000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.841202600000000, 0.064238140000000, 0.890015935000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.158797400000000, 0.564238140000000, 0.359984065000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.658797400000000, 0.564238140000000, 0.359984065000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.158797400000000, 0.564238140000000, 0.859984065000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.658797400000000, 0.564238140000000, 0.859984065000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.158797400000000, 0.935761860000000, 0.109984065000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.658797400000000, 0.935761860000000, 0.109984065000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.158797400000000, 0.935761860000000, 0.609984065000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.658797400000000, 0.935761860000000, 0.609984065000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.341202600000000, 0.435761860000000, 0.140015935000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.841202600000000, 0.435761860000000, 0.140015935000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.341202600000000, 0.435761860000000, 0.640015935000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.841202600000000, 0.435761860000000, 0.640015935000000 ] mass: 22.989769 reduced_to: 93born_effective_charge:- # 1 (N) - [ 1.269981080000000, 0.260579840000000, -0.378148770000000 ] - [ 0.623742770000000, -0.769353550000000, 0.043199560000000 ] - [ -0.478283750000000, 0.045596840000000, -0.336485450000000 ]- # 2 (N) - [ -0.818464770000000, 0.160624740000000, 0.149798250000000 ] - [ 0.481836050000000, 1.140319880000000, 0.641945220000000 ] - [ 0.229547980000000, 0.555390960000000, -0.155651820000000 ]- # 3 (N) - [ -0.818464770000000, -0.160624740000000, 0.149798250000000 ] - [ -0.481836050000000, 1.140319880000000, -0.641945220000000 ] - [ 0.229547980000000, -0.555390960000000, -0.155651820000000 ]- # 4 (N) - [ -0.818464770000000, 0.160624740000000, 0.149798250000000 ] - [ 0.481836050000000, 1.140319880000000, 0.641945220000000 ] - [ 0.229547980000000, 0.555390960000000, -0.155651820000000 ]- # 5 (N) - [ 1.269981080000000, -0.260579840000000, -0.378148770000000 ] - [ -0.623742770000000, -0.769353550000000, -0.043199560000000 ] - [ -0.478283750000000, -0.045596840000000, -0.336485450000000 ]- # 6 (N) - [ 1.269981080000000, 0.260579840000000, -0.378148770000000 ] - [ 0.623742770000000, -0.769353550000000, 0.043199560000000 ] - [ -0.478283750000000, 0.045596840000000, -0.336485450000000 ]- # 7 (N) - [ 1.269981080000000, -0.260579840000000, -0.378148770000000 ] - [ -0.623742770000000, -0.769353550000000, -0.043199560000000 ] - [ -0.478283750000000, -0.045596840000000, -0.336485450000000 ]- # 8 (N) - [ -0.818464770000000, -0.160624740000000, 0.149798250000000 ] - [ -0.481836050000000, 1.140319880000000, -0.641945220000000 ] - [ 0.229547980000000, -0.555390960000000, -0.155651820000000 ]- # 9 (O) - [ -2.040081460000000, -0.261492480000000, 0.118182800000000 ] - [ 0.839606680000000, -0.657657040000000, -0.105431870000000 ] - [ 0.540852800000000, 0.123665400000000, -0.754854020000000 ]- # 10 (O) - [ -2.040081460000000, 0.261492480000000, 0.118182800000000 ] - [ -0.839606680000000, -0.657657040000000, 0.105431870000000 ] - [ 0.540852800000000, -0.123665400000000, -0.754854020000000 ]- # 11 (O) - [ -2.040081460000000, -0.261492480000000, 0.118182800000000 ] - [ 0.839606680000000, -0.657657040000000, -0.105431870000000 ] - [ 0.540852800000000, 0.123665400000000, -0.754854020000000 ]- # 12 (O) - [ -2.040081460000000, 0.261492480000000, 0.118182800000000 ] - [ -0.839606680000000, -0.657657040000000, 0.105431870000000 ] - [ 0.540852800000000, -0.123665400000000, -0.754854020000000 ]- # 13 (O) - [ -0.663122800000000, -0.238683350000000, 0.141581070000000 ] - [ 0.685580080000000, -1.955563150000000, 0.511699860000000 ] - [ -0.262313640000000, 0.427748940000000, -0.917933300000000 ]- # 14 (O) - [ -0.663122800000000, 0.238683350000000, 0.141581070000000 ] - [ -0.685580080000000, -1.955563150000000, -0.511699860000000 ] - [ -0.262313640000000, -0.427748940000000, -0.917933300000000 ]- # 15 (O) - [ -0.663122800000000, -0.238683350000000, 0.141581070000000 ] - [ 0.685580080000000, -1.955563150000000, 0.511699860000000 ] - [ -0.262313640000000, 0.427748940000000, -0.917933300000000 ]- # 16 (O) - [ -0.663122800000000, 0.238683350000000, 0.141581070000000 ] - [ -0.685580080000000, -1.955563150000000, -0.511699860000000 ] - [ -0.262313640000000, -0.427748940000000, -0.917933300000000 ]- # 17 (Na) - [ 1.203644470000000, 0.019847930000000, 0.024136110000000 ] - [ -0.051764160000000, 1.220348620000000, 0.017844500000000 ] - [ -0.041323740000000, -0.027335380000000, 1.032149290000000 ]- # 18 (Na) - [ 1.203644470000000, -0.019847930000000, 0.024136110000000 ] - [ 0.051764160000000, 1.220348620000000, -0.017844500000000 ] - [ -0.041323740000000, 0.027335380000000, 1.032149290000000 ]- # 19 (Na) - [ 1.203644470000000, 0.019847930000000, 0.024136110000000 ] - [ -0.051764160000000, 1.220348620000000, 0.017844500000000 ] - [ -0.041323740000000, -0.027335380000000, 1.032149290000000 ]- # 20 (Na) - [ 1.203644470000000, -0.019847930000000, 0.024136110000000 ] - [ 0.051764160000000, 1.220348620000000, -0.017844500000000 ] - [ -0.041323740000000, 0.027335380000000, 1.032149290000000 ]- # 21 (Na) - [ 1.048043460000000, 0.128953010000000, -0.055549450000000 ] - [ 0.003971700000000, 1.021905230000000, 0.086015430000000 ] - [ 0.011520350000000, -0.173320820000000, 1.132775300000000 ]- # 22 (Na) - [ 1.048043460000000, -0.128953010000000, -0.055549450000000 ] - [ -0.003971700000000, 1.021905230000000, -0.086015430000000 ] - [ 0.011520350000000, 0.173320820000000, 1.132775300000000 ]- # 23 (Na) - [ 1.048043460000000, 0.128953010000000, -0.055549450000000 ] - [ 0.003971700000000, 1.021905230000000, 0.086015430000000 ] - [ 0.011520350000000, -0.173320820000000, 1.132775300000000 ]- # 24 (Na) - 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