# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/119144c5-4b3b-488d-9765-3fd71e26d4be/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 Na3CdPCO7 / P2_1/m (11) / materials id 767430](https://mdr.nims.go.jp/datasets/dadefe63-15f1-4ab6-b87f-469af0f8557f) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.175753100000000, 0.000000000000000, -0.004512340000000 ] # a - [ 0.000000000000000, 6.874938000000000, 0.000000000000000 ] # b - [ -0.033705680000000, 0.000000000000000, 9.106277720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.240623180000000, 0.750000000000000, 0.916839710000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.757406910000000, 0.000624730000000, 0.745336560000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.757406910000000, 0.499375270000000, 0.745336560000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.242593090000000, 0.500624730000000, 0.254663440000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.242593090000000, 0.999375270000000, 0.254663440000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.759376820000000, 0.250000000000000, 0.083160290000000 ] mass: 22.989769 - symbol: Cd # 7 coordinates: [ 0.231515250000000, 0.250000000000000, 0.631301440000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.768484750000000, 0.750000000000000, 0.368698560000000 ] mass: 112.411000 - symbol: P # 9 coordinates: [ 0.296389200000000, 0.750000000000000, 0.593618060000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.703610800000000, 0.250000000000000, 0.406381940000000 ] mass: 30.973762 - symbol: C # 11 coordinates: [ 0.263238340000000, 0.250000000000000, 0.939705990000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.736761660000000, 0.750000000000000, 0.060294010000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.710353430000000, 0.750000000000000, 0.919002960000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.034906340000000, 0.250000000000000, 0.880376140000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.467587610000000, 0.250000000000000, 0.856437370000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.203417610000000, 0.929149360000000, 0.682758690000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.203417610000000, 0.570850640000000, 0.682758690000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.597881340000000, 0.750000000000000, 0.589201240000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.803225690000000, 0.250000000000000, 0.567106250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.196774310000000, 0.750000000000000, 0.432893750000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.402118660000000, 0.250000000000000, 0.410798760000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.796582390000000, 0.429149360000000, 0.317241310000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.796582390000000, 0.070850640000000, 0.317241310000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.532412390000000, 0.750000000000000, 0.143562630000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.965093660000000, 0.750000000000000, 0.119623860000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.289646570000000, 0.250000000000000, 0.080997040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193209221465233, 0.000000000000000, 0.000715138324571 ] # a* - [ 0.000000000000000, 0.145455857201912, 0.000000000000000 ] # b* - [ 0.000095738975374, 0.000000000000000, 0.109814707797784 ] # c*unit_cell: lattice: - [ 5.175753100000000, 0.000000000000000, -0.004512340000000 ] # a - [ 0.000000000000000, 6.874938000000000, 0.000000000000000 ] # b - [ -0.033705680000000, 0.000000000000000, 9.106277720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.240623180000000, 0.750000000000000, 0.916839710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.757406910000000, 0.000624730000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.757406910000000, 0.499375270000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.242593090000000, 0.500624730000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.242593090000000, 0.999375270000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.759376820000000, 0.250000000000000, 0.083160290000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.231515250000000, 0.250000000000000, 0.631301440000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.768484750000000, 0.750000000000000, 0.368698560000000 ] mass: 112.411000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.296389200000000, 0.750000000000000, 0.593618060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.703610800000000, 0.250000000000000, 0.406381940000000 ] mass: 30.973762 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.263238340000000, 0.250000000000000, 0.939705990000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.736761660000000, 0.750000000000000, 0.060294010000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.710353430000000, 0.750000000000000, 0.919002960000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.034906340000000, 0.250000000000000, 0.880376140000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.467587610000000, 0.250000000000000, 0.856437370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.203417610000000, 0.929149360000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.203417610000000, 0.570850640000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.597881340000000, 0.750000000000000, 0.589201240000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.803225690000000, 0.250000000000000, 0.567106250000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.196774310000000, 0.750000000000000, 0.432893750000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.402118660000000, 0.250000000000000, 0.410798760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.796582390000000, 0.429149360000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.796582390000000, 0.070850640000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.532412390000000, 0.750000000000000, 0.143562630000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.965093660000000, 0.750000000000000, 0.119623860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.289646570000000, 0.250000000000000, 0.080997040000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.351506199999999, 0.000000000000000, -0.009024680000000 ] # a - [ 0.000000000000000, 13.749876000000000, 0.000000000000000 ] # b - [ -0.033705680000000, 0.000000000000000, 9.106277720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.120311590000000, 0.375000000000000, 0.916839710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.620311590000000, 0.375000000000000, 0.916839710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.120311590000000, 0.875000000000000, 0.916839710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.620311590000000, 0.875000000000000, 0.916839710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.378703455000000, 0.000312365000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.878703455000000, 0.000312365000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.378703455000000, 0.500312365000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.878703455000000, 0.500312365000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.378703455000000, 0.249687635000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.878703455000000, 0.249687635000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.378703455000000, 0.749687635000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.878703455000000, 0.749687635000000, 0.745336560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.121296545000000, 0.250312365000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.621296545000000, 0.250312365000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.121296545000000, 0.750312365000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.621296545000000, 0.750312365000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.121296545000000, 0.499687635000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.621296545000000, 0.499687635000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.121296545000000, 0.999687635000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.621296545000000, 0.999687635000000, 0.254663440000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.379688410000000, 0.125000000000000, 0.083160290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.879688410000000, 0.125000000000000, 0.083160290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.379688410000000, 0.625000000000000, 0.083160290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.879688410000000, 0.625000000000000, 0.083160290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.115757625000000, 0.125000000000000, 0.631301440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.615757625000000, 0.125000000000000, 0.631301440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.115757625000000, 0.625000000000000, 0.631301440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.615757625000000, 0.625000000000000, 0.631301440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.384242375000000, 0.375000000000000, 0.368698560000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.884242375000000, 0.375000000000000, 0.368698560000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.384242375000000, 0.875000000000000, 0.368698560000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.884242375000000, 0.875000000000000, 0.368698560000000 ] mass: 112.411000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.148194600000000, 0.375000000000000, 0.593618060000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.648194600000000, 0.375000000000000, 0.593618060000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.148194600000000, 0.875000000000000, 0.593618060000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.648194600000000, 0.875000000000000, 0.593618060000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.351805400000000, 0.125000000000000, 0.406381940000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.851805400000000, 0.125000000000000, 0.406381940000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.351805400000000, 0.625000000000000, 0.406381940000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.851805400000000, 0.625000000000000, 0.406381940000000 ] mass: 30.973762 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.131619170000000, 0.125000000000000, 0.939705990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.631619170000000, 0.125000000000000, 0.939705990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.131619170000000, 0.625000000000000, 0.939705990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.631619170000000, 0.625000000000000, 0.939705990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.368380830000000, 0.375000000000000, 0.060294010000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.868380830000000, 0.375000000000000, 0.060294010000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.368380830000000, 0.875000000000000, 0.060294010000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.868380830000000, 0.875000000000000, 0.060294010000000 ] mass: 12.010700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.355176715000000, 0.375000000000000, 0.919002960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.855176715000000, 0.375000000000000, 0.919002960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.355176715000000, 0.875000000000000, 0.919002960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.855176715000000, 0.875000000000000, 0.919002960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.017453170000000, 0.125000000000000, 0.880376140000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.517453170000000, 0.125000000000000, 0.880376140000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.017453170000000, 0.625000000000000, 0.880376140000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.517453170000000, 0.625000000000000, 0.880376140000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.233793805000000, 0.125000000000000, 0.856437370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.733793805000000, 0.125000000000000, 0.856437370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.233793805000000, 0.625000000000000, 0.856437370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.733793805000000, 0.625000000000000, 0.856437370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.101708805000000, 0.464574680000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.601708805000000, 0.464574680000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.101708805000000, 0.964574680000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.601708805000000, 0.964574680000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.101708805000000, 0.285425320000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.601708805000000, 0.285425320000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.101708805000000, 0.785425320000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.601708805000000, 0.785425320000000, 0.682758690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.298940670000000, 0.375000000000000, 0.589201240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.798940670000000, 0.375000000000000, 0.589201240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.298940670000000, 0.875000000000000, 0.589201240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.798940670000000, 0.875000000000000, 0.589201240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.401612845000000, 0.125000000000000, 0.567106250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.901612845000000, 0.125000000000000, 0.567106250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.401612845000000, 0.625000000000000, 0.567106250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.901612845000000, 0.625000000000000, 0.567106250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.098387155000000, 0.375000000000000, 0.432893750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.598387155000000, 0.375000000000000, 0.432893750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.098387155000000, 0.875000000000000, 0.432893750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.598387155000000, 0.875000000000000, 0.432893750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.201059330000000, 0.125000000000000, 0.410798760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.701059330000000, 0.125000000000000, 0.410798760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.201059330000000, 0.625000000000000, 0.410798760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.701059330000000, 0.625000000000000, 0.410798760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.398291195000000, 0.214574680000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.898291195000000, 0.214574680000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.398291195000000, 0.714574680000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.898291195000000, 0.714574680000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.398291195000000, 0.035425320000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.898291195000000, 0.035425320000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.398291195000000, 0.535425320000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.898291195000000, 0.535425320000000, 0.317241310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.266206195000000, 0.375000000000000, 0.143562630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.766206195000000, 0.375000000000000, 0.143562630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.266206195000000, 0.875000000000000, 0.143562630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.766206195000000, 0.875000000000000, 0.143562630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.482546830000000, 0.375000000000000, 0.119623860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.982546830000000, 0.375000000000000, 0.119623860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.482546830000000, 0.875000000000000, 0.119623860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.982546830000000, 0.875000000000000, 0.119623860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.144823285000000, 0.125000000000000, 0.080997040000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.644823285000000, 0.125000000000000, 0.080997040000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.144823285000000, 0.625000000000000, 0.080997040000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.644823285000000, 0.625000000000000, 0.080997040000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.099552350000000, 0.000000000000000, -0.021535970000000 ] - [ 0.000000000000000, 0.974280430000000, 0.000000000000000 ] - [ 0.016264910000000, 0.000000000000000, 1.184217690000000 ]- # 2 (Na) - [ 1.189226340000000, 0.035336340000000, 0.029364810000000 ] - [ 0.013384020000000, 1.084837380000000, 0.011343820000000 ] - [ -0.022891040000000, -0.041857800000000, 1.133256120000000 ]- # 3 (Na) - [ 1.189226340000000, -0.035336340000000, 0.029364810000000 ] - [ -0.013384020000000, 1.084837380000000, -0.011343820000000 ] - [ -0.022891040000000, 0.041857800000000, 1.133256120000000 ]- # 4 (Na) - [ 1.189226340000000, -0.035336340000000, 0.029364810000000 ] - [ -0.013384020000000, 1.084837380000000, -0.011343820000000 ] - [ -0.022891040000000, 0.041857800000000, 1.133256120000000 ]- # 5 (Na) - [ 1.189226340000000, 0.035336340000000, 0.029364810000000 ] - [ 0.013384020000000, 1.084837380000000, 0.011343820000000 ] - [ -0.022891040000000, -0.041857800000000, 1.133256120000000 ]- # 6 (Na) - [ 1.099552350000000, 0.000000000000000, -0.021535970000000 ] - [ 0.000000000000000, 0.974280430000000, 0.000000000000000 ] - [ 0.016264910000000, 0.000000000000000, 1.184217690000000 ]- # 7 (Cd) - [ 2.119046610000000, 0.000000000000000, -0.122782420000000 ] - [ 0.000000000000000, 2.518554850000000, 0.000000000000000 ] - [ 0.105254590000000, 0.000000000000000, 2.324110800000000 ]- # 8 (Cd) - [ 2.119046610000000, 0.000000000000000, -0.122782420000000 ] - [ 0.000000000000000, 2.518554850000000, 0.000000000000000 ] - [ 0.105254590000000, 0.000000000000000, 2.324110800000000 ]- # 9 (P) - [ 3.116650030000001, 0.000000000000000, 0.380987760000000 ] - [ 0.000000000000000, 3.404844040000000, 0.000000000000000 ] - [ -0.456083320000000, 0.000000000000000, 2.947277750000000 ]- # 10 (P) - [ 3.116650030000001, 0.000000000000000, 0.380987760000000 ] - [ 0.000000000000000, 3.404844040000001, 0.000000000000000 ] - [ -0.456083320000000, 0.000000000000000, 2.947277750000000 ]- # 11 (C) - [ 2.558615970000000, 0.000000000000000, 0.015373530000000 ] - [ 0.000000000000000, 0.160243230000000, 0.000000000000000 ] - [ -0.060257590000000, 0.000000000000000, 3.181333580000000 ]- # 12 (C) - [ 2.558615970000000, 0.000000000000000, 0.015373530000000 ] - 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