# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/157d530b-1561-4ae2-83b2-43f7b07c53af/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 SiP / Cmc2_1 (36) / materials id 2798](https://mdr.nims.go.jp/datasets/508edd3d-15ee-4113-89df-c9894b5be10b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.755006630000000, -10.178504695000001, 0.000000000000000 ] # a - [ 1.755006630000000, 10.178504695000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.766932270000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.830183700000000, 0.169816300000000, 0.737790630000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.169816300000000, 0.830183700000000, 0.237790630000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.941725850000000, 0.058274150000000, 0.779736730000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.058274150000000, 0.941725850000000, 0.279736730000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.566525220000000, 0.433474780000000, 0.681568810000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.433474780000000, 0.566525220000000, 0.181568810000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.568890810000000, 0.431109190000000, 0.851804170000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.431109190000000, 0.568890810000000, 0.351804170000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.205475690000000, 0.794524310000000, 0.835291240000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.794524310000000, 0.205475690000000, 0.335291240000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.203198140000000, 0.796801860000000, 0.665106680000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.796801860000000, 0.203198140000000, 0.165106680000000 ] mass: 28.085500 - symbol: P # 13 coordinates: [ 0.001734110000000, 0.998265890000000, 0.638858950000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.998265890000000, 0.001734110000000, 0.138858950000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.770068660000000, 0.229931340000000, 0.878362840000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.229931340000000, 0.770068660000000, 0.378362840000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.657006900000000, 0.342993100000000, 0.586203480000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.342993100000000, 0.657006900000000, 0.086203480000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.459634060000000, 0.540365940000000, 0.881777580000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.540365940000000, 0.459634060000000, 0.381777580000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.312585160000000, 0.687414840000000, 0.635707650000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.687414840000000, 0.312585160000000, 0.135707650000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.115041650000000, 0.884958350000000, 0.930751250000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.884958350000000, 0.115041650000000, 0.430751250000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.284899208614386, -0.049123129082567, 0.000000000000000 ] # a* - [ 0.284899208614386, 0.049123129082567, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072637823764059 ] # c*unit_cell: lattice: - [ 3.510013260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.357009390000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.766932270000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.169816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.330183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.058274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.441725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.433474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.066525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.431109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.068890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.500000000000000, 0.294524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.205475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.296801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.203198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.669816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.830183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.558274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.941725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.933474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.566525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.931109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.568890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.794524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.705475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.796801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.703198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.500000000000000, 0.498265890000000, 0.638858950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.000000000000000, 0.001734110000000, 0.138858950000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.000000000000000, 0.229931340000000, 0.878362840000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.270068660000000, 0.378362840000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.000000000000000, 0.342993100000000, 0.586203480000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.500000000000000, 0.157006900000000, 0.086203480000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.500000000000000, 0.040365940000000, 0.881777580000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.000000000000000, 0.459634060000000, 0.381777580000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.187414840000000, 0.635707650000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.000000000000000, 0.312585160000000, 0.135707650000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.500000000000000, 0.384958350000000, 0.930751250000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.000000000000000, 0.115041650000000, 0.430751250000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.998265890000000, 0.638858950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.501734110000000, 0.138858950000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 39 coordinates: [ 0.500000000000000, 0.729931340000000, 0.878362840000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 40 coordinates: [ 0.000000000000000, 0.770068660000000, 0.378362840000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 41 coordinates: [ 0.500000000000000, 0.842993100000000, 0.586203480000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 42 coordinates: [ 0.000000000000000, 0.657006900000000, 0.086203480000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 43 coordinates: [ 0.000000000000000, 0.540365940000000, 0.881777580000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 44 coordinates: [ 0.500000000000000, 0.959634060000000, 0.381777580000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 45 coordinates: [ 0.000000000000000, 0.687414840000000, 0.635707650000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 46 coordinates: [ 0.500000000000000, 0.812585160000000, 0.135707650000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 47 coordinates: [ 0.000000000000000, 0.884958350000000, 0.930751250000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 48 coordinates: [ 0.500000000000000, 0.615041650000000, 0.430751250000000 ] mass: 30.973762 reduced_to: 36supercell: lattice: - [ 10.530039779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.357009390000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.766932270000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.169816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333333333333, 0.169816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.666666666666667, 0.169816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.166666666666667, 0.330183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.330183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 6 coordinates: [ 0.833333333333333, 0.330183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.058274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333333333333, 0.058274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.666666666666667, 0.058274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.166666666666667, 0.441725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.441725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 12 coordinates: [ 0.833333333333333, 0.441725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.433474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333333333333, 0.433474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.666666666666667, 0.433474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.166666666666667, 0.066525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.066525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 18 coordinates: [ 0.833333333333333, 0.066525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.431109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333333333333, 0.431109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.666666666666667, 0.431109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.166666666666667, 0.068890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.500000000000000, 0.068890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 24 coordinates: [ 0.833333333333333, 0.068890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 25 coordinates: [ 0.166666666666667, 0.294524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.294524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.833333333333333, 0.294524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.000000000000000, 0.205475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.333333333333333, 0.205475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 30 coordinates: [ 0.666666666666667, 0.205475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 31 coordinates: [ 0.166666666666667, 0.296801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.296801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.833333333333333, 0.296801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.203198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.333333333333333, 0.203198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 36 coordinates: [ 0.666666666666667, 0.203198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 37 coordinates: [ 0.166666666666667, 0.669816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.669816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.833333333333333, 0.669816300000000, 0.737790630000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.000000000000000, 0.830183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 41 coordinates: [ 0.333333333333333, 0.830183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 42 coordinates: [ 0.666666666666667, 0.830183700000000, 0.237790630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 43 coordinates: [ 0.166666666666667, 0.558274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 44 coordinates: [ 0.500000000000000, 0.558274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 45 coordinates: [ 0.833333333333333, 0.558274150000000, 0.779736730000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 46 coordinates: [ 0.000000000000000, 0.941725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 47 coordinates: [ 0.333333333333333, 0.941725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 48 coordinates: [ 0.666666666666667, 0.941725850000000, 0.279736730000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 49 coordinates: [ 0.166666666666667, 0.933474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 50 coordinates: [ 0.500000000000000, 0.933474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 51 coordinates: [ 0.833333333333333, 0.933474780000000, 0.681568810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 52 coordinates: [ 0.000000000000000, 0.566525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 53 coordinates: [ 0.333333333333333, 0.566525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 54 coordinates: [ 0.666666666666667, 0.566525220000000, 0.181568810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 55 coordinates: [ 0.166666666666667, 0.931109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.931109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 57 coordinates: [ 0.833333333333333, 0.931109190000000, 0.851804170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 58 coordinates: [ 0.000000000000000, 0.568890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 59 coordinates: [ 0.333333333333333, 0.568890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 60 coordinates: [ 0.666666666666667, 0.568890810000000, 0.351804170000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.794524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 62 coordinates: [ 0.333333333333333, 0.794524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 63 coordinates: [ 0.666666666666667, 0.794524310000000, 0.835291240000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 64 coordinates: [ 0.166666666666667, 0.705475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 65 coordinates: [ 0.500000000000000, 0.705475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 66 coordinates: [ 0.833333333333333, 0.705475690000000, 0.335291240000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 67 coordinates: [ 0.000000000000000, 0.796801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 68 coordinates: [ 0.333333333333333, 0.796801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 69 coordinates: [ 0.666666666666667, 0.796801860000000, 0.665106680000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 70 coordinates: [ 0.166666666666667, 0.703198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 71 coordinates: [ 0.500000000000000, 0.703198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 72 coordinates: [ 0.833333333333333, 0.703198140000000, 0.165106680000000 ] mass: 28.085500 reduced_to: 34 - symbol: P # 73 coordinates: [ 0.166666666666667, 0.498265890000000, 0.638858950000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.498265890000000, 0.638858950000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.833333333333333, 0.498265890000000, 0.638858950000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.000000000000000, 0.001734110000000, 0.138858950000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 77 coordinates: [ 0.333333333333333, 0.001734110000000, 0.138858950000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 78 coordinates: [ 0.666666666666667, 0.001734110000000, 0.138858950000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.229931340000000, 0.878362840000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.333333333333333, 0.229931340000000, 0.878362840000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 81 coordinates: [ 0.666666666666667, 0.229931340000000, 0.878362840000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 82 coordinates: [ 0.166666666666667, 0.270068660000000, 0.378362840000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 83 coordinates: [ 0.500000000000000, 0.270068660000000, 0.378362840000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 84 coordinates: [ 0.833333333333333, 0.270068660000000, 0.378362840000000 ] mass: 30.973762 reduced_to: 82 - 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