# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96b843c3-fa5b-4d8c-ba5c-638f2dd84a4c/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 Na3SrPCO7 / P2_1/m (11) / materials id 767431](https://mdr.nims.go.jp/datasets/cc793e87-c145-4c9e-af8b-1c46081c12be) ## 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: - [ 5.163805180000000, 0.000000000000000, 0.032837160000000 ] # a - [ 0.000000000000000, 7.188947770000000, 0.000000000000000 ] # b - [ -0.014185970000000, 0.000000000000000, 9.361314640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.761893450000000, 0.250000000000000, 0.919568530000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.239751840000000, 0.002649630000000, 0.758506930000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.239751840000000, 0.497350370000000, 0.758506930000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.760248160000000, 0.502649630000000, 0.241493070000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.760248160000000, 0.997350370000000, 0.241493070000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.238106550000000, 0.750000000000000, 0.080431470000000 ] mass: 22.989769 - symbol: Sr # 7 coordinates: [ 0.761706470000000, 0.750000000000000, 0.617540470000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.238293530000000, 0.250000000000000, 0.382459530000000 ] mass: 87.620000 - symbol: P # 9 coordinates: [ 0.700568050000000, 0.250000000000000, 0.606227990000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.299431950000000, 0.750000000000000, 0.393772010000000 ] mass: 30.973762 - symbol: C # 11 coordinates: [ 0.739139180000000, 0.750000000000000, 0.935158640000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.260860820000000, 0.250000000000000, 0.064841360000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.277369350000000, 0.250000000000000, 0.926821440000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.965334800000000, 0.750000000000000, 0.873445390000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.528700050000000, 0.750000000000000, 0.859013570000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.814058600000000, 0.076406700000000, 0.681305180000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.814058600000000, 0.423593300000000, 0.681305180000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.401753000000000, 0.250000000000000, 0.623927790000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.241782350000000, 0.750000000000000, 0.558390850000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.758217650000000, 0.250000000000000, 0.441609150000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.598247000000000, 0.750000000000000, 0.376072210000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.185941400000000, 0.576406700000000, 0.318694820000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.185941400000000, 0.923593300000000, 0.318694820000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.471299950000000, 0.250000000000000, 0.140986430000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.034665200000000, 0.250000000000000, 0.126554610000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.722630650000000, 0.750000000000000, 0.073178560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193653774448501, 0.000000000000000, 0.000293459491573 ] # a* - [ 0.000000000000000, 0.139102415540293, 0.000000000000000 ] # b* - [ -0.000679289204638, 0.000000000000000, 0.106821573900621 ] # c*unit_cell: lattice: - [ 5.163805180000000, 0.000000000000000, 0.032837160000000 ] # a - [ 0.000000000000000, 7.188947770000000, 0.000000000000000 ] # b - [ -0.014185970000000, 0.000000000000000, 9.361314640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.761893450000000, 0.250000000000000, 0.919568530000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.239751840000000, 0.002649630000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.239751840000000, 0.497350370000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.760248160000000, 0.502649630000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.760248160000000, 0.997350370000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.238106550000000, 0.750000000000000, 0.080431470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.761706470000000, 0.750000000000000, 0.617540470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.238293530000000, 0.250000000000000, 0.382459530000000 ] mass: 87.620000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.700568050000000, 0.250000000000000, 0.606227990000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.299431950000000, 0.750000000000000, 0.393772010000000 ] mass: 30.973762 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.739139180000000, 0.750000000000000, 0.935158640000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.260860820000000, 0.250000000000000, 0.064841360000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.277369350000000, 0.250000000000000, 0.926821440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.965334800000000, 0.750000000000000, 0.873445390000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.528700050000000, 0.750000000000000, 0.859013570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.814058600000000, 0.076406700000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.814058600000000, 0.423593300000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.401753000000000, 0.250000000000000, 0.623927790000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.241782350000000, 0.750000000000000, 0.558390850000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.758217650000000, 0.250000000000000, 0.441609150000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.598247000000000, 0.750000000000000, 0.376072210000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.185941400000000, 0.576406700000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.185941400000000, 0.923593300000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.471299950000000, 0.250000000000000, 0.140986430000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.034665200000000, 0.250000000000000, 0.126554610000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.722630650000000, 0.750000000000000, 0.073178560000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.327610360000000, 0.000000000000000, 0.065674320000000 ] # a - [ 0.000000000000000, 14.377895540000001, 0.000000000000000 ] # b - [ -0.014185970000000, 0.000000000000000, 9.361314640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.380946725000000, 0.125000000000000, 0.919568530000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.880946725000000, 0.125000000000000, 0.919568530000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.380946725000000, 0.625000000000000, 0.919568530000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.880946725000000, 0.625000000000000, 0.919568530000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.119875920000000, 0.001324815000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.619875920000000, 0.001324815000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.119875920000000, 0.501324815000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.619875920000000, 0.501324815000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.119875920000000, 0.248675185000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.619875920000000, 0.248675185000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.119875920000000, 0.748675185000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.619875920000000, 0.748675185000000, 0.758506930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.380124080000000, 0.251324815000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.880124080000000, 0.251324815000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.380124080000000, 0.751324815000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.880124080000000, 0.751324815000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.380124080000000, 0.498675185000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.880124080000000, 0.498675185000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.380124080000000, 0.998675185000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.880124080000000, 0.998675185000000, 0.241493070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.119053275000000, 0.375000000000000, 0.080431470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.619053275000000, 0.375000000000000, 0.080431470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.119053275000000, 0.875000000000000, 0.080431470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.619053275000000, 0.875000000000000, 0.080431470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.380853235000000, 0.375000000000000, 0.617540470000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.880853235000000, 0.375000000000000, 0.617540470000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.380853235000000, 0.875000000000000, 0.617540470000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.880853235000000, 0.875000000000000, 0.617540470000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.119146765000000, 0.125000000000000, 0.382459530000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.619146765000000, 0.125000000000000, 0.382459530000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.119146765000000, 0.625000000000000, 0.382459530000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.619146765000000, 0.625000000000000, 0.382459530000000 ] mass: 87.620000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.350284025000000, 0.125000000000000, 0.606227990000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.850284025000000, 0.125000000000000, 0.606227990000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.350284025000000, 0.625000000000000, 0.606227990000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.850284025000000, 0.625000000000000, 0.606227990000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.149715975000000, 0.375000000000000, 0.393772010000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.649715975000000, 0.375000000000000, 0.393772010000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.149715975000000, 0.875000000000000, 0.393772010000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.649715975000000, 0.875000000000000, 0.393772010000000 ] mass: 30.973762 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.369569590000000, 0.375000000000000, 0.935158640000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.869569590000000, 0.375000000000000, 0.935158640000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.369569590000000, 0.875000000000000, 0.935158640000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.869569590000000, 0.875000000000000, 0.935158640000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.130430410000000, 0.125000000000000, 0.064841360000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.630430410000000, 0.125000000000000, 0.064841360000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.130430410000000, 0.625000000000000, 0.064841360000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.630430410000000, 0.625000000000000, 0.064841360000000 ] mass: 12.010700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.138684675000000, 0.125000000000000, 0.926821440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.638684675000000, 0.125000000000000, 0.926821440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.138684675000000, 0.625000000000000, 0.926821440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.638684675000000, 0.625000000000000, 0.926821440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.482667400000000, 0.375000000000000, 0.873445390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.982667400000000, 0.375000000000000, 0.873445390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.482667400000000, 0.875000000000000, 0.873445390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.982667400000000, 0.875000000000000, 0.873445390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.264350025000000, 0.375000000000000, 0.859013570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.764350025000000, 0.375000000000000, 0.859013570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.264350025000000, 0.875000000000000, 0.859013570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.764350025000000, 0.875000000000000, 0.859013570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.407029300000000, 0.038203350000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.907029300000000, 0.038203350000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.407029300000000, 0.538203350000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.907029300000000, 0.538203350000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.407029300000000, 0.211796650000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.907029300000000, 0.211796650000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.407029300000000, 0.711796650000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.907029300000000, 0.711796650000000, 0.681305180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.200876500000000, 0.125000000000000, 0.623927790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.700876500000000, 0.125000000000000, 0.623927790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.200876500000000, 0.625000000000000, 0.623927790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.700876500000000, 0.625000000000000, 0.623927790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.120891175000000, 0.375000000000000, 0.558390850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.620891175000000, 0.375000000000000, 0.558390850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.120891175000000, 0.875000000000000, 0.558390850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.620891175000000, 0.875000000000000, 0.558390850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.379108825000000, 0.125000000000000, 0.441609150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.879108825000000, 0.125000000000000, 0.441609150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.379108825000000, 0.625000000000000, 0.441609150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.879108825000000, 0.625000000000000, 0.441609150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.299123500000000, 0.375000000000000, 0.376072210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.799123500000000, 0.375000000000000, 0.376072210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.299123500000000, 0.875000000000000, 0.376072210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.799123500000000, 0.875000000000000, 0.376072210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.092970700000000, 0.288203350000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.592970700000000, 0.288203350000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.092970700000000, 0.788203350000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.592970700000000, 0.788203350000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.092970700000000, 0.461796650000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.592970700000000, 0.461796650000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.092970700000000, 0.961796650000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.592970700000000, 0.961796650000000, 0.318694820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.235649975000000, 0.125000000000000, 0.140986430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.735649975000000, 0.125000000000000, 0.140986430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.235649975000000, 0.625000000000000, 0.140986430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.735649975000000, 0.625000000000000, 0.140986430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.017332600000000, 0.125000000000000, 0.126554610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.517332600000000, 0.125000000000000, 0.126554610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.017332600000000, 0.625000000000000, 0.126554610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.517332600000000, 0.625000000000000, 0.126554610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.361315325000000, 0.375000000000000, 0.073178560000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.861315325000000, 0.375000000000000, 0.073178560000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.361315325000000, 0.875000000000000, 0.073178560000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.861315325000000, 0.875000000000000, 0.073178560000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.122168770000000, 0.000000000000000, 0.024144240000000 ] - [ 0.000000000000000, 0.936687150000000, 0.000000000000000 ] - [ -0.003897820000000, 0.000000000000000, 1.184712570000000 ]- # 2 (Na) - [ 1.177433740000000, 0.044380010000000, -0.030439840000000 ] - [ 0.002632800000000, 1.113953190000000, -0.013729400000000 ] - [ 0.016321090000000, 0.030912590000000, 1.137058130000000 ]- # 3 (Na) - [ 1.177433740000000, -0.044380010000000, -0.030439840000000 ] - [ -0.002632800000000, 1.113953190000000, 0.013729400000000 ] - [ 0.016321090000000, -0.030912590000000, 1.137058130000000 ]- # 4 (Na) - [ 1.177433740000000, -0.044380010000000, -0.030439840000000 ] - [ -0.002632800000000, 1.113953190000000, 0.013729400000000 ] - [ 0.016321090000000, -0.030912590000000, 1.137058130000000 ]- # 5 (Na) - [ 1.177433740000000, 0.044380010000000, -0.030439840000000 ] - [ 0.002632800000000, 1.113953190000000, -0.013729400000000 ] - [ 0.016321090000000, 0.030912590000000, 1.137058130000000 ]- # 6 (Na) - [ 1.122168770000000, 0.000000000000000, 0.024144240000000 ] - [ 0.000000000000000, 0.936687150000000, 0.000000000000000 ] - [ -0.003897820000000, 0.000000000000000, 1.184712570000000 ]- # 7 (Sr) - [ 2.213846620000000, 0.000000000000000, 0.109638980000000 ] - [ 0.000000000000000, 2.519124200000000, 0.000000000000000 ] - [ 0.021391020000000, 0.000000000000000, 2.402800880000000 ]- # 8 (Sr) - [ 2.213846620000000, 0.000000000000000, 0.109638980000000 ] - [ 0.000000000000000, 2.519124200000000, 0.000000000000000 ] - [ 0.021391020000000, 0.000000000000000, 2.402800880000000 ]- # 9 (P) - [ 2.877793730000000, 0.000000000000000, -0.004713420000000 ] - [ 0.000000000000000, 3.177003810000000, 0.000000000000000 ] - [ 0.272784260000000, 0.000000000000000, 2.850568430000000 ]- # 10 (P) - [ 2.877793730000000, 0.000000000000000, -0.004713420000000 ] - [ 0.000000000000000, 3.177003810000000, 0.000000000000000 ] - [ 0.272784260000000, 0.000000000000000, 2.850568430000000 ]- # 11 (C) - [ 2.580177640000000, 0.000000000000000, 0.013030990000000 ] - [ 0.000000000000000, 0.131810870000000, 0.000000000000000 ] - [ 0.011362930000000, 0.000000000000000, 3.148495640000000 ]- # 12 (C) - [ 2.580177640000000, 0.000000000000000, 0.013030990000000 ] - 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