# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/637a6626-98ea-4eb8-8fee-cb2a553a3f04/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 Tb6Cs2Te7N2 / Cm (8) / materials id 646007](https://mdr.nims.go.jp/datasets/6aa6ceaa-78e6-412f-9da8-cbade78d7d73) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.896011509999999, -2.086783899999999, 0.022458105000000 ] # a - [ 11.896011509999999, 2.086783899999999, 0.022458105000000 ] # b - [ -2.656873690000000, 0.000000000000000, 10.953741620000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.834581440000000, 0.834581440000000, 0.609447880000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.163578640000000, 0.163578640000000, 0.390545110000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.408416930000000, 0.408416930000000, 0.862965590000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.589708370000000, 0.589708370000000, 0.137054330000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.214224560000000, 0.214224560000000, 0.129063390000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.783902440000000, 0.783902440000000, 0.870919940000000 ] mass: 158.925350 - symbol: Cs # 7 coordinates: [ 0.933902240000000, 0.933902240000000, 0.300915520000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.064338000000000, 0.064338000000000, 0.699051640000000 ] mass: 132.905452 - symbol: Te # 9 coordinates: [ 0.335470690000000, 0.335470690000000, 0.059769960000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.662658050000000, 0.662658050000000, 0.940233650000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.999050950000000, 0.999050950000000, 0.000055050000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.240310620000000, 0.240310620000000, 0.661996230000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.424107920000000, 0.424107920000000, 0.594025700000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.574057610000000, 0.574057610000000, 0.406006670000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.757835030000000, 0.757835030000000, 0.337977500000000 ] mass: 127.600000 - symbol: N # 16 coordinates: [ 0.862456640000000, 0.862456640000000, 0.806125330000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.135671940000000, 0.135671940000000, 0.193871480000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.042011656542371, -0.239603152008217, 0.010190094746889 ] # a* - [ 0.042011656542371, 0.239603152008217, 0.010190094746889 ] # b* - [ -0.000172270302986, 0.000000000000000, 0.091251221202754 ] # c*unit_cell: lattice: - [ 23.792023019999998, 0.000000000000000, 0.044916210000000 ] # a - [ 0.000000000000000, 4.173567800000000, 0.000000000000000 ] # b - [ -2.656873690000000, 0.000000000000000, 10.953741620000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.334581440000000, 0.500000000000000, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.163578640000000, 0.000000000000000, 0.390545110000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.408416930000000, 0.000000000000000, 0.862965590000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.089708370000000, 0.500000000000000, 0.137054330000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.214224560000000, 0.000000000000000, 0.129063390000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.283902440000000, 0.500000000000000, 0.870919940000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.834581440000000, 0.000000000000000, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.663578640000000, 0.500000000000000, 0.390545110000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.908416930000000, 0.500000000000000, 0.862965590000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.589708370000000, 0.000000000000000, 0.137054330000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.714224560000000, 0.500000000000000, 0.129063390000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.783902440000000, 0.000000000000000, 0.870919940000000 ] mass: 158.925350 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.433902240000000, 0.500000000000000, 0.300915520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.064338000000000, 0.000000000000000, 0.699051640000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.933902240000000, 0.000000000000000, 0.300915520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.564338000000000, 0.500000000000000, 0.699051640000000 ] mass: 132.905452 reduced_to: 14 - symbol: Te # 17 coordinates: [ 0.335470690000000, 0.000000000000000, 0.059769960000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.162658050000000, 0.500000000000000, 0.940233650000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.499050950000000, 0.500000000000000, 0.000055050000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.240310620000000, 0.000000000000000, 0.661996230000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.424107920000000, 0.000000000000000, 0.594025700000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.074057610000000, 0.500000000000000, 0.406006670000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.257835030000000, 0.500000000000000, 0.337977500000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.835470690000000, 0.500000000000000, 0.059769960000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.662658050000000, 0.000000000000000, 0.940233650000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 26 coordinates: [ 0.999050950000000, 0.000000000000000, 0.000055050000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 27 coordinates: [ 0.740310620000000, 0.500000000000000, 0.661996230000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 28 coordinates: [ 0.924107920000000, 0.500000000000000, 0.594025700000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 29 coordinates: [ 0.574057610000000, 0.000000000000000, 0.406006670000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 30 coordinates: [ 0.757835030000000, 0.000000000000000, 0.337977500000000 ] mass: 127.600000 reduced_to: 23 - symbol: N # 31 coordinates: [ 0.362456640000000, 0.500000000000000, 0.806125330000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.135671940000000, 0.000000000000000, 0.193871480000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.862456640000000, 0.000000000000000, 0.806125330000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 34 coordinates: [ 0.635671940000000, 0.500000000000000, 0.193871480000000 ] mass: 14.006700 reduced_to: 32supercell: lattice: - [ 23.792023019999998, 0.000000000000000, 0.044916210000000 ] # a - [ 0.000000000000000, 12.520703399999999, 0.000000000000000 ] # b - [ -2.656873690000000, 0.000000000000000, 10.953741620000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.334581440000000, 0.166666666666667, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.334581440000000, 0.500000000000000, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.334581440000000, 0.833333333333333, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.163578640000000, 0.000000000000000, 0.390545110000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.163578640000000, 0.333333333333333, 0.390545110000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 6 coordinates: [ 0.163578640000000, 0.666666666666667, 0.390545110000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 7 coordinates: [ 0.408416930000000, 0.000000000000000, 0.862965590000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.408416930000000, 0.333333333333333, 0.862965590000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.408416930000000, 0.666666666666667, 0.862965590000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.089708370000000, 0.166666666666667, 0.137054330000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.089708370000000, 0.500000000000000, 0.137054330000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 12 coordinates: [ 0.089708370000000, 0.833333333333333, 0.137054330000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 13 coordinates: [ 0.214224560000000, 0.000000000000000, 0.129063390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.214224560000000, 0.333333333333333, 0.129063390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.214224560000000, 0.666666666666667, 0.129063390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.283902440000000, 0.166666666666667, 0.870919940000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.283902440000000, 0.500000000000000, 0.870919940000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 18 coordinates: [ 0.283902440000000, 0.833333333333333, 0.870919940000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 19 coordinates: [ 0.834581440000000, 0.000000000000000, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 20 coordinates: [ 0.834581440000000, 0.333333333333333, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 21 coordinates: [ 0.834581440000000, 0.666666666666667, 0.609447880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 22 coordinates: [ 0.663578640000000, 0.166666666666667, 0.390545110000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 23 coordinates: [ 0.663578640000000, 0.500000000000000, 0.390545110000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 24 coordinates: [ 0.663578640000000, 0.833333333333333, 0.390545110000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 25 coordinates: [ 0.908416930000000, 0.166666666666667, 0.862965590000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 26 coordinates: [ 0.908416930000000, 0.500000000000000, 0.862965590000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 27 coordinates: [ 0.908416930000000, 0.833333333333333, 0.862965590000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 28 coordinates: [ 0.589708370000000, 0.000000000000000, 0.137054330000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 29 coordinates: [ 0.589708370000000, 0.333333333333333, 0.137054330000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 30 coordinates: [ 0.589708370000000, 0.666666666666667, 0.137054330000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 31 coordinates: [ 0.714224560000000, 0.166666666666667, 0.129063390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 32 coordinates: [ 0.714224560000000, 0.500000000000000, 0.129063390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 33 coordinates: [ 0.714224560000000, 0.833333333333333, 0.129063390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 34 coordinates: [ 0.783902440000000, 0.000000000000000, 0.870919940000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 35 coordinates: [ 0.783902440000000, 0.333333333333333, 0.870919940000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 36 coordinates: [ 0.783902440000000, 0.666666666666667, 0.870919940000000 ] mass: 158.925350 reduced_to: 16 - symbol: Cs # 37 coordinates: [ 0.433902240000000, 0.166666666666667, 0.300915520000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.433902240000000, 0.500000000000000, 0.300915520000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.433902240000000, 0.833333333333333, 0.300915520000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.064338000000000, 0.000000000000000, 0.699051640000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.064338000000000, 0.333333333333333, 0.699051640000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 42 coordinates: [ 0.064338000000000, 0.666666666666667, 0.699051640000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 43 coordinates: [ 0.933902240000000, 0.000000000000000, 0.300915520000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 44 coordinates: [ 0.933902240000000, 0.333333333333333, 0.300915520000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 45 coordinates: [ 0.933902240000000, 0.666666666666667, 0.300915520000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.564338000000000, 0.166666666666667, 0.699051640000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 47 coordinates: [ 0.564338000000000, 0.500000000000000, 0.699051640000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 48 coordinates: [ 0.564338000000000, 0.833333333333333, 0.699051640000000 ] mass: 132.905452 reduced_to: 40 - symbol: Te # 49 coordinates: [ 0.335470690000000, 0.000000000000000, 0.059769960000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.335470690000000, 0.333333333333333, 0.059769960000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.335470690000000, 0.666666666666667, 0.059769960000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.162658050000000, 0.166666666666667, 0.940233650000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.162658050000000, 0.500000000000000, 0.940233650000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.162658050000000, 0.833333333333333, 0.940233650000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.499050950000000, 0.166666666666667, 0.000055050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.499050950000000, 0.500000000000000, 0.000055050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.499050950000000, 0.833333333333333, 0.000055050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.240310620000000, 0.000000000000000, 0.661996230000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.240310620000000, 0.333333333333333, 0.661996230000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.240310620000000, 0.666666666666667, 0.661996230000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 61 coordinates: [ 0.424107920000000, 0.000000000000000, 0.594025700000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.424107920000000, 0.333333333333333, 0.594025700000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.424107920000000, 0.666666666666667, 0.594025700000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.074057610000000, 0.166666666666667, 0.406006670000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.074057610000000, 0.500000000000000, 0.406006670000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 66 coordinates: [ 0.074057610000000, 0.833333333333333, 0.406006670000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 67 coordinates: [ 0.257835030000000, 0.166666666666667, 0.337977500000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.257835030000000, 0.500000000000000, 0.337977500000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.257835030000000, 0.833333333333333, 0.337977500000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.835470690000000, 0.166666666666667, 0.059769960000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 71 coordinates: [ 0.835470690000000, 0.500000000000000, 0.059769960000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 72 coordinates: [ 0.835470690000000, 0.833333333333333, 0.059769960000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 73 coordinates: [ 0.662658050000000, 0.000000000000000, 0.940233650000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 74 coordinates: [ 0.662658050000000, 0.333333333333333, 0.940233650000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 75 coordinates: [ 0.662658050000000, 0.666666666666667, 0.940233650000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 76 coordinates: [ 0.999050950000000, 0.000000000000000, 0.000055050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 77 coordinates: [ 0.999050950000000, 0.333333333333333, 0.000055050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 78 coordinates: [ 0.999050950000000, 0.666666666666667, 0.000055050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 79 coordinates: [ 0.740310620000000, 0.166666666666667, 0.661996230000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 80 coordinates: [ 0.740310620000000, 0.500000000000000, 0.661996230000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 81 coordinates: [ 0.740310620000000, 0.833333333333333, 0.661996230000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 82 coordinates: [ 0.924107920000000, 0.166666666666667, 0.594025700000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 83 coordinates: [ 0.924107920000000, 0.500000000000000, 0.594025700000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 84 coordinates: [ 0.924107920000000, 0.833333333333333, 0.594025700000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 85 coordinates: [ 0.574057610000000, 0.000000000000000, 0.406006670000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 86 coordinates: [ 0.574057610000000, 0.333333333333333, 0.406006670000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 87 coordinates: [ 0.574057610000000, 0.666666666666667, 0.406006670000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 88 coordinates: [ 0.757835030000000, 0.000000000000000, 0.337977500000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 89 coordinates: [ 0.757835030000000, 0.333333333333333, 0.337977500000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 90 coordinates: [ 0.757835030000000, 0.666666666666667, 0.337977500000000 ] mass: 127.600000 reduced_to: 67 - symbol: N # 91 coordinates: [ 0.362456640000000, 0.166666666666667, 0.806125330000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.362456640000000, 0.500000000000000, 0.806125330000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.362456640000000, 0.833333333333333, 0.806125330000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 94 coordinates: [ 0.135671940000000, 0.000000000000000, 0.193871480000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 95 coordinates: [ 0.135671940000000, 0.333333333333333, 0.193871480000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 96 coordinates: [ 0.135671940000000, 0.666666666666667, 0.193871480000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 97 coordinates: [ 0.862456640000000, 0.000000000000000, 0.806125330000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 98 coordinates: [ 0.862456640000000, 0.333333333333333, 0.806125330000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 99 coordinates: [ 0.862456640000000, 0.666666666666667, 0.806125330000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 100 coordinates: [ 0.635671940000000, 0.166666666666667, 0.193871480000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 101 coordinates: [ 0.635671940000000, 0.500000000000000, 0.193871480000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 102 coordinates: [ 0.635671940000000, 0.833333333333333, 0.193871480000000 ] mass: 14.006700 reduced_to: 94displacements:- atom: 1 displacement: [ 0.0099999821798109, 0.0000000000000000, 0.0000188786510171 ] forces: - [ -0.0730160400000000, 0.0000000000000000, 0.0026839900000000 ] - 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