# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3f2fb47-8a58-459d-bbe5-495f987ae931/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 ZnGeN2 / Pna2_1 (33) / materials id 2979](https://mdr.nims.go.jp/datasets/b85c2dab-7ca0-4d42-bdcf-a71554f8a1aa) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.445616870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.412599270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.188076100000000 ] # c points: - symbol: N # 1 coordinates: [ 0.597089390000000, 0.860571490000000, 0.391342320000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.402910610000000, 0.139428510000000, 0.891342320000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.902910610000000, 0.360571490000000, 0.891342320000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.097089390000000, 0.639428510000000, 0.391342320000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.566801000000000, 0.389118990000000, 0.359581650000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.066801000000000, 0.110881010000000, 0.359581650000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.933199000000000, 0.889118990000000, 0.859581650000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.433199000000000, 0.610881010000000, 0.859581650000000 ] mass: 14.006700 - symbol: Zn # 9 coordinates: [ 0.584005340000000, 0.875351490000000, 0.999883550000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.915994660000000, 0.375351490000000, 0.499883550000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.415994660000000, 0.124648510000000, 0.499883550000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.084005340000000, 0.624648510000000, 0.999883550000000 ] mass: 65.380000 - symbol: Ge # 13 coordinates: [ 0.077124340000000, 0.125432340000000, 0.000192500000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.922875660000000, 0.874567660000000, 0.500192500000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.422875660000000, 0.625432340000000, 0.500192500000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.577124340000000, 0.374567660000000, 0.000192500000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.183633925021244, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.155943004996163, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192749678440530 ] # c*unit_cell: lattice: - [ 5.445616870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.412599270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.188076100000000 ] # c points: - symbol: N # 1 coordinates: [ 0.597089390000000, 0.860571490000000, 0.391342320000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.402910610000000, 0.139428510000000, 0.891342320000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.902910610000000, 0.360571490000000, 0.891342320000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.097089390000000, 0.639428510000000, 0.391342320000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.566801000000000, 0.389118990000000, 0.359581650000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.066801000000000, 0.110881010000000, 0.359581650000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.933199000000000, 0.889118990000000, 0.859581650000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.433199000000000, 0.610881010000000, 0.859581650000000 ] mass: 14.006700 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.584005340000000, 0.875351490000000, 0.999883550000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.915994660000000, 0.375351490000000, 0.499883550000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.415994660000000, 0.124648510000000, 0.499883550000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.084005340000000, 0.624648510000000, 0.999883550000000 ] mass: 65.380000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.077124340000000, 0.125432340000000, 0.000192500000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.922875660000000, 0.874567660000000, 0.500192500000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.422875660000000, 0.625432340000000, 0.500192500000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.577124340000000, 0.374567660000000, 0.000192500000000 ] mass: 72.640000 reduced_to: 16supercell: lattice: - [ 10.891233740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.825198540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.376152200000000 ] # c points: - symbol: N # 1 coordinates: [ 0.298544695000000, 0.430285745000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.798544695000000, 0.430285745000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.298544695000000, 0.930285745000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.798544695000000, 0.930285745000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.298544695000000, 0.430285745000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.798544695000000, 0.430285745000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.298544695000000, 0.930285745000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.798544695000000, 0.930285745000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.201455305000000, 0.069714255000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.701455305000000, 0.069714255000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.201455305000000, 0.569714255000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.701455305000000, 0.569714255000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.201455305000000, 0.069714255000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.701455305000000, 0.069714255000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.201455305000000, 0.569714255000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.701455305000000, 0.569714255000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.451455305000000, 0.180285745000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.951455305000000, 0.180285745000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.451455305000000, 0.680285745000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.951455305000000, 0.680285745000000, 0.445671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.451455305000000, 0.180285745000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.951455305000000, 0.180285745000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.451455305000000, 0.680285745000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.951455305000000, 0.680285745000000, 0.945671160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.048544695000000, 0.319714255000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.548544695000000, 0.319714255000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.048544695000000, 0.819714255000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.548544695000000, 0.819714255000000, 0.195671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.048544695000000, 0.319714255000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.548544695000000, 0.319714255000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.048544695000000, 0.819714255000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.548544695000000, 0.819714255000000, 0.695671160000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.283400500000000, 0.194559495000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.783400500000000, 0.194559495000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.283400500000000, 0.694559495000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.783400500000000, 0.694559495000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.283400500000000, 0.194559495000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.783400500000000, 0.194559495000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.283400500000000, 0.694559495000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.783400500000000, 0.694559495000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.033400500000000, 0.055440505000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.533400500000000, 0.055440505000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.033400500000000, 0.555440505000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.533400500000000, 0.555440505000000, 0.179790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.033400500000000, 0.055440505000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.533400500000000, 0.055440505000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.033400500000000, 0.555440505000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.533400500000000, 0.555440505000000, 0.679790825000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.466599500000000, 0.444559495000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.966599500000000, 0.444559495000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.466599500000000, 0.944559495000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.966599500000000, 0.944559495000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.466599500000000, 0.444559495000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.966599500000000, 0.444559495000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.466599500000000, 0.944559495000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.966599500000000, 0.944559495000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.216599500000000, 0.305440505000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.716599500000000, 0.305440505000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.216599500000000, 0.805440505000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.716599500000000, 0.805440505000000, 0.429790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.216599500000000, 0.305440505000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.716599500000000, 0.305440505000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.216599500000000, 0.805440505000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.716599500000000, 0.805440505000000, 0.929790825000000 ] mass: 14.006700 reduced_to: 57 - symbol: Zn # 65 coordinates: [ 0.292002670000000, 0.437675745000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.792002670000000, 0.437675745000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.292002670000000, 0.937675745000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.792002670000000, 0.937675745000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.292002670000000, 0.437675745000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 70 coordinates: [ 0.792002670000000, 0.437675745000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 71 coordinates: [ 0.292002670000000, 0.937675745000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 72 coordinates: [ 0.792002670000000, 0.937675745000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.457997330000000, 0.187675745000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.957997330000000, 0.187675745000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.457997330000000, 0.687675745000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.957997330000000, 0.687675745000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.457997330000000, 0.187675745000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.957997330000000, 0.187675745000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.457997330000000, 0.687675745000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.957997330000000, 0.687675745000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.207997330000000, 0.062324255000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.707997330000000, 0.062324255000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.207997330000000, 0.562324255000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.707997330000000, 0.562324255000000, 0.249941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.207997330000000, 0.062324255000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 86 coordinates: [ 0.707997330000000, 0.062324255000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 87 coordinates: [ 0.207997330000000, 0.562324255000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 88 coordinates: [ 0.707997330000000, 0.562324255000000, 0.749941775000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 89 coordinates: [ 0.042002670000000, 0.312324255000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.542002670000000, 0.312324255000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.042002670000000, 0.812324255000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.542002670000000, 0.812324255000000, 0.499941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.042002670000000, 0.312324255000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 94 coordinates: [ 0.542002670000000, 0.312324255000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 95 coordinates: [ 0.042002670000000, 0.812324255000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 96 coordinates: [ 0.542002670000000, 0.812324255000000, 0.999941775000000 ] mass: 65.380000 reduced_to: 89 - symbol: Ge # 97 coordinates: [ 0.038562170000000, 0.062716170000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.538562170000000, 0.062716170000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.038562170000000, 0.562716170000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.538562170000000, 0.562716170000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.038562170000000, 0.062716170000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.538562170000000, 0.062716170000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.038562170000000, 0.562716170000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.538562170000000, 0.562716170000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.461437830000000, 0.437283830000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.961437830000000, 0.437283830000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 107 coordinates: [ 0.461437830000000, 0.937283830000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 108 coordinates: [ 0.961437830000000, 0.937283830000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 109 coordinates: [ 0.461437830000000, 0.437283830000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 110 coordinates: [ 0.961437830000000, 0.437283830000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 111 coordinates: [ 0.461437830000000, 0.937283830000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 112 coordinates: [ 0.961437830000000, 0.937283830000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 113 coordinates: [ 0.211437830000000, 0.312716170000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 114 coordinates: [ 0.711437830000000, 0.312716170000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 115 coordinates: [ 0.211437830000000, 0.812716170000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 116 coordinates: [ 0.711437830000000, 0.812716170000000, 0.250096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 117 coordinates: [ 0.211437830000000, 0.312716170000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 118 coordinates: [ 0.711437830000000, 0.312716170000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 119 coordinates: [ 0.211437830000000, 0.812716170000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 120 coordinates: [ 0.711437830000000, 0.812716170000000, 0.750096250000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 121 coordinates: [ 0.288562170000000, 0.187283830000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 122 coordinates: [ 0.788562170000000, 0.187283830000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 123 coordinates: [ 0.288562170000000, 0.687283830000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 124 coordinates: [ 0.788562170000000, 0.687283830000000, 0.000096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 125 coordinates: [ 0.288562170000000, 0.187283830000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 126 coordinates: [ 0.788562170000000, 0.187283830000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 127 coordinates: [ 0.288562170000000, 0.687283830000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 128 coordinates: [ 0.788562170000000, 0.687283830000000, 0.500096250000000 ] mass: 72.640000 reduced_to: 121born_effective_charge:- # 1 (N) - [ -2.872527400000000, -0.249069780000000, -0.063397100000000 ] - [ -0.338634320000000, -2.521486620000000, 0.123574300000000 ] - [ -0.044511590000000, 0.088537460000000, -2.361129610000000 ]- # 2 (N) - [ -2.872527400000000, -0.249069780000000, 0.063397100000000 ] - [ -0.338634320000000, -2.521486620000000, -0.123574300000000 ] - [ 0.044511590000000, -0.088537460000000, -2.361129610000000 ]- # 3 (N) - [ -2.872527400000000, 0.249069780000000, 0.063397100000000 ] - [ 0.338634320000000, -2.521486620000000, 0.123574300000000 ] - 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