# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6fab7c59-1d06-4c60-b9c3-ea5204bf524b/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 Na3MgPCO7 / P2_1/m (11) / materials id 768154](https://mdr.nims.go.jp/datasets/93d6326c-8668-46f0-9018-8dd25c43908a) ## 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: - [ 5.160953710000000, 0.000000000000000, -0.006934200000000 ] # a - [ 0.000000000000000, 6.630185620000000, 0.000000000000000 ] # b - [ -0.068432610000000, 0.000000000000000, 8.823424830000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.763113350000000, 0.250000000000000, 0.918559470000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.251803550000000, 0.005806820000000, 0.733929590000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.251803550000000, 0.494193180000000, 0.733929590000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.748196450000000, 0.505806820000000, 0.266070410000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.748196450000000, 0.994193180000000, 0.266070410000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.236886650000000, 0.750000000000000, 0.081440530000000 ] mass: 22.989769 - symbol: Mg # 7 coordinates: [ 0.782469540000000, 0.750000000000000, 0.646728270000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.217530460000000, 0.250000000000000, 0.353271730000000 ] mass: 24.305000 - symbol: P # 9 coordinates: [ 0.708688490000000, 0.250000000000000, 0.584950420000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.291311510000000, 0.750000000000000, 0.415049580000000 ] mass: 30.973762 - symbol: C # 11 coordinates: [ 0.729742080000000, 0.750000000000000, 0.935685940000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.270257920000000, 0.250000000000000, 0.064314060000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.294043320000000, 0.250000000000000, 0.918845590000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.956962080000000, 0.750000000000000, 0.873749180000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.526768880000000, 0.750000000000000, 0.847297860000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.779838520000000, 0.062071760000000, 0.681527380000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.779838520000000, 0.437928240000000, 0.681527380000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.411502260000000, 0.250000000000000, 0.552828710000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.148017630000000, 0.750000000000000, 0.567716950000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.851982370000000, 0.250000000000000, 0.432283050000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.588497740000000, 0.750000000000000, 0.447171290000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.220161480000000, 0.562071760000000, 0.318472620000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.220161480000000, 0.937928240000000, 0.318472620000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.473231120000000, 0.250000000000000, 0.152702140000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.043037920000000, 0.250000000000000, 0.126250820000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.705956680000000, 0.750000000000000, 0.081154410000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193764656086929, 0.000000000000000, 0.001502797541460 ] # a* - [ 0.000000000000000, 0.150825339939729, 0.000000000000000 ] # b* - [ 0.000152276797743, 0.000000000000000, 0.113335857670441 ] # c*unit_cell: lattice: - [ 5.160953710000000, 0.000000000000000, -0.006934200000000 ] # a - [ 0.000000000000000, 6.630185620000000, 0.000000000000000 ] # b - [ -0.068432610000000, 0.000000000000000, 8.823424830000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.763113350000000, 0.250000000000000, 0.918559470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.251803550000000, 0.005806820000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.251803550000000, 0.494193180000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.748196450000000, 0.505806820000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.748196450000000, 0.994193180000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.236886650000000, 0.750000000000000, 0.081440530000000 ] mass: 22.989769 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.782469540000000, 0.750000000000000, 0.646728270000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.217530460000000, 0.250000000000000, 0.353271730000000 ] mass: 24.305000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.708688490000000, 0.250000000000000, 0.584950420000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.291311510000000, 0.750000000000000, 0.415049580000000 ] mass: 30.973762 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.729742080000000, 0.750000000000000, 0.935685940000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.270257920000000, 0.250000000000000, 0.064314060000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.294043320000000, 0.250000000000000, 0.918845590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.956962080000000, 0.750000000000000, 0.873749180000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.526768880000000, 0.750000000000000, 0.847297860000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.779838520000000, 0.062071760000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.779838520000000, 0.437928240000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.411502260000000, 0.250000000000000, 0.552828710000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.148017630000000, 0.750000000000000, 0.567716950000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.851982370000000, 0.250000000000000, 0.432283050000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.588497740000000, 0.750000000000000, 0.447171290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.220161480000000, 0.562071760000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.220161480000000, 0.937928240000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.473231120000000, 0.250000000000000, 0.152702140000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.043037920000000, 0.250000000000000, 0.126250820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.705956680000000, 0.750000000000000, 0.081154410000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.321907420000000, 0.000000000000000, -0.013868400000000 ] # a - [ 0.000000000000000, 13.260371240000000, 0.000000000000000 ] # b - [ -0.068432610000000, 0.000000000000000, 8.823424830000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.381556675000000, 0.125000000000000, 0.918559470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.881556675000000, 0.125000000000000, 0.918559470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.381556675000000, 0.625000000000000, 0.918559470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.881556675000000, 0.625000000000000, 0.918559470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.125901775000000, 0.002903410000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.625901775000000, 0.002903410000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.125901775000000, 0.502903410000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.625901775000000, 0.502903410000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.125901775000000, 0.247096590000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.625901775000000, 0.247096590000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.125901775000000, 0.747096590000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.625901775000000, 0.747096590000000, 0.733929590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.374098225000000, 0.252903410000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.874098225000000, 0.252903410000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.374098225000000, 0.752903410000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.874098225000000, 0.752903410000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.374098225000000, 0.497096590000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.874098225000000, 0.497096590000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.374098225000000, 0.997096590000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.874098225000000, 0.997096590000000, 0.266070410000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.118443325000000, 0.375000000000000, 0.081440530000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.618443325000000, 0.375000000000000, 0.081440530000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.118443325000000, 0.875000000000000, 0.081440530000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.618443325000000, 0.875000000000000, 0.081440530000000 ] mass: 22.989769 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.391234770000000, 0.375000000000000, 0.646728270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.891234770000000, 0.375000000000000, 0.646728270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.391234770000000, 0.875000000000000, 0.646728270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.891234770000000, 0.875000000000000, 0.646728270000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.108765230000000, 0.125000000000000, 0.353271730000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.608765230000000, 0.125000000000000, 0.353271730000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.108765230000000, 0.625000000000000, 0.353271730000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.608765230000000, 0.625000000000000, 0.353271730000000 ] mass: 24.305000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.354344245000000, 0.125000000000000, 0.584950420000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.854344245000000, 0.125000000000000, 0.584950420000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.354344245000000, 0.625000000000000, 0.584950420000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.854344245000000, 0.625000000000000, 0.584950420000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.145655755000000, 0.375000000000000, 0.415049580000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.645655755000000, 0.375000000000000, 0.415049580000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.145655755000000, 0.875000000000000, 0.415049580000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.645655755000000, 0.875000000000000, 0.415049580000000 ] mass: 30.973762 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.364871040000000, 0.375000000000000, 0.935685940000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.864871040000000, 0.375000000000000, 0.935685940000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.364871040000000, 0.875000000000000, 0.935685940000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.864871040000000, 0.875000000000000, 0.935685940000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.135128960000000, 0.125000000000000, 0.064314060000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.635128960000000, 0.125000000000000, 0.064314060000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.135128960000000, 0.625000000000000, 0.064314060000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.635128960000000, 0.625000000000000, 0.064314060000000 ] mass: 12.010700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.147021660000000, 0.125000000000000, 0.918845590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.647021660000000, 0.125000000000000, 0.918845590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.147021660000000, 0.625000000000000, 0.918845590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.647021660000000, 0.625000000000000, 0.918845590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.478481040000000, 0.375000000000000, 0.873749180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.978481040000000, 0.375000000000000, 0.873749180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.478481040000000, 0.875000000000000, 0.873749180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.978481040000000, 0.875000000000000, 0.873749180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.263384440000000, 0.375000000000000, 0.847297860000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.763384440000000, 0.375000000000000, 0.847297860000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.263384440000000, 0.875000000000000, 0.847297860000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.763384440000000, 0.875000000000000, 0.847297860000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.389919260000000, 0.031035880000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.889919260000000, 0.031035880000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.389919260000000, 0.531035880000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.889919260000000, 0.531035880000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.389919260000000, 0.218964120000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.889919260000000, 0.218964120000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.389919260000000, 0.718964120000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.889919260000000, 0.718964120000000, 0.681527380000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.205751130000000, 0.125000000000000, 0.552828710000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.705751130000000, 0.125000000000000, 0.552828710000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.205751130000000, 0.625000000000000, 0.552828710000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.705751130000000, 0.625000000000000, 0.552828710000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.074008815000000, 0.375000000000000, 0.567716950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.574008815000000, 0.375000000000000, 0.567716950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.074008815000000, 0.875000000000000, 0.567716950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.574008815000000, 0.875000000000000, 0.567716950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.425991185000000, 0.125000000000000, 0.432283050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.925991185000000, 0.125000000000000, 0.432283050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.425991185000000, 0.625000000000000, 0.432283050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.925991185000000, 0.625000000000000, 0.432283050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.294248870000000, 0.375000000000000, 0.447171290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.794248870000000, 0.375000000000000, 0.447171290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.294248870000000, 0.875000000000000, 0.447171290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.794248870000000, 0.875000000000000, 0.447171290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.110080740000000, 0.281035880000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.610080740000000, 0.281035880000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.110080740000000, 0.781035880000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.610080740000000, 0.781035880000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.110080740000000, 0.468964120000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.610080740000000, 0.468964120000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.110080740000000, 0.968964120000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.610080740000000, 0.968964120000000, 0.318472620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.236615560000000, 0.125000000000000, 0.152702140000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.736615560000000, 0.125000000000000, 0.152702140000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.236615560000000, 0.625000000000000, 0.152702140000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.736615560000000, 0.625000000000000, 0.152702140000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.021518960000000, 0.125000000000000, 0.126250820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.521518960000000, 0.125000000000000, 0.126250820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.021518960000000, 0.625000000000000, 0.126250820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.521518960000000, 0.625000000000000, 0.126250820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.352978340000000, 0.375000000000000, 0.081154410000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.852978340000000, 0.375000000000000, 0.081154410000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.352978340000000, 0.875000000000000, 0.081154410000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.852978340000000, 0.875000000000000, 0.081154410000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.083887340000000, 0.000000000000000, 0.010376130000000 ] - [ 0.000000000000000, 0.983135670000000, 0.000000000000000 ] - [ -0.012444250000000, 0.000000000000000, 1.090886030000000 ]- # 2 (Na) - [ 1.178899410000000, 0.020135690000000, -0.044967010000000 ] - [ 0.011965220000000, 1.054797100000000, -0.014307700000000 ] - [ 0.023590570000000, 0.036782400000000, 1.127460860000000 ]- # 3 (Na) - [ 1.178899410000000, -0.020135690000000, -0.044967010000000 ] - [ -0.011965220000000, 1.054797100000000, 0.014307700000000 ] - [ 0.023590570000000, -0.036782400000000, 1.127460860000000 ]- # 4 (Na) - [ 1.178899410000000, -0.020135690000000, -0.044967010000000 ] - [ -0.011965220000000, 1.054797100000000, 0.014307700000000 ] - [ 0.023590570000000, -0.036782400000000, 1.127460860000000 ]- # 5 (Na) - [ 1.178899410000000, 0.020135690000000, -0.044967010000000 ] - [ 0.011965220000000, 1.054797100000000, -0.014307700000000 ] - [ 0.023590570000000, 0.036782400000000, 1.127460860000000 ]- # 6 (Na) - [ 1.083887340000000, 0.000000000000000, 0.010376130000000 ] - [ 0.000000000000000, 0.983135670000000, 0.000000000000000 ] - [ -0.012444250000000, 0.000000000000000, 1.090886030000000 ]- # 7 (Mg) - [ 1.886288550000000, 0.000000000000000, 0.056408060000000 ] - [ 0.000000000000000, 2.258301990000000, 0.000000000000000 ] - [ -0.134586070000000, 0.000000000000000, 2.165395940000000 ]- # 8 (Mg) - [ 1.886288550000000, 0.000000000000000, 0.056408060000000 ] - [ 0.000000000000000, 2.258301990000000, 0.000000000000000 ] - [ -0.134586070000000, 0.000000000000000, 2.165395940000000 ]- # 9 (P) - [ 3.048010550000000, 0.000000000000000, -0.045299550000000 ] - [ 0.000000000000000, 3.139821800000000, 0.000000000000000 ] - [ 0.132755870000000, 0.000000000000000, 3.030141910000000 ]- # 10 (P) - [ 3.048010550000001, 0.000000000000000, -0.045299550000000 ] - [ 0.000000000000000, 3.139821800000000, 0.000000000000000 ] - [ 0.132755870000000, 0.000000000000000, 3.030141910000000 ]- # 11 (C) - [ 2.585675150000000, 0.000000000000000, -0.031497060000000 ] - [ 0.000000000000000, 0.196394560000000, 0.000000000000000 ] - [ -0.029013190000000, 0.000000000000000, 3.009368090000000 ]- # 12 (C) - [ 2.585675150000000, 0.000000000000000, -0.031497060000000 ] - 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