# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0cb5c80-a7b1-486a-98fc-18b572f50886/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 Na3P / P6_3/mmc (194) / materials id 1598](https://mdr.nims.go.jp/datasets/412c3629-c3de-46f2-bcf1-dfccbb6147ba) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.922884009999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.461442000000000, 4.263342610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.763136920000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.420302970000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920302970000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.579697030000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.079697030000000 ] mass: 22.989769 - symbol: P # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.203132959860251, 0.117278868888357, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.234557738253178, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114114387248442 ] # c*unit_cell: lattice: - [ 4.922884010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.461442000000000, 4.263342610000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 8.763136920000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.420302970000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920302970000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.579697030000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.079697030000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 8supercell: lattice: - [ 14.768652029999998, 0.000000000000000, 0.000000000000000 ] # a - [ -7.384326000000000, 12.790027830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.526273840000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.210151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.710151485000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.460151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.960151485000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.289848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.789848515000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.039848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.539848515000000 ] mass: 22.989769 reduced_to: 91 - symbol: P # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 30.973762 reduced_to: 127 - 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