# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/019c8c1e-57ca-456f-8d6a-4e8deb678c86/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 / C2/m (12) / materials id 655613](https://mdr.nims.go.jp/datasets/5f69bd57-4dd7-479b-a9ef-6c9e62d779c2) ## 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: "C2/m" number: 12 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: - [ 11.897944830000000, -2.086796235000000, 0.016905405000000 ] # a - [ 11.897944830000000, 2.086796235000000, 0.016905405000000 ] # b - [ -2.651097220000000, 0.000000000000000, 10.953717810000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.835503860000000, 0.835503860000000, 0.609420070000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.164496140000000, 0.164496140000000, 0.390579930000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.409342240000000, 0.409342240000000, 0.862956330000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.590657760000000, 0.590657760000000, 0.137043670000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.215152920000000, 0.215152920000000, 0.129076000000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.784847080000000, 0.784847080000000, 0.870924000000000 ] mass: 158.925350 - symbol: Cs # 7 coordinates: [ 0.934839440000000, 0.934839440000000, 0.300860700000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.065160560000000, 0.065160560000000, 0.699139300000000 ] mass: 132.905452 - symbol: Te # 9 coordinates: [ 0.336395560000000, 0.336395560000000, 0.059788370000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.663604440000000, 0.663604440000000, 0.940211630000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.241266660000000, 0.241266660000000, 0.661996210000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.425003250000000, 0.425003250000000, 0.593943630000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.574996750000000, 0.574996750000000, 0.406056370000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.758733340000000, 0.758733340000000, 0.338003790000000 ] mass: 127.600000 - symbol: N # 16 coordinates: [ 0.863394390000000, 0.863394390000000, 0.806127320000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.136605610000000, 0.136605610000000, 0.193872680000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.042009617792701, -0.239601735720019, 0.010167468513916 ] # a* - [ 0.042009617792701, 0.239601735720019, 0.010167468513916 ] # b* - [ -0.000129670969254, 0.000000000000000, 0.091261820597686 ] # c*unit_cell: lattice: - [ 23.795889660000000, 0.000000000000000, 0.033810810000000 ] # a - [ 0.000000000000000, 4.173592470000000, 0.000000000000000 ] # b - [ -2.651097220000000, 0.000000000000000, 10.953717810000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.335503860000000, 0.500000000000000, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.164496140000000, 0.000000000000000, 0.390579930000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.409342240000000, 0.000000000000000, 0.862956330000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.090657760000000, 0.500000000000000, 0.137043670000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.215152920000000, 0.000000000000000, 0.129076000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.284847080000000, 0.500000000000000, 0.870924000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.835503860000000, 0.000000000000000, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.664496140000000, 0.500000000000000, 0.390579930000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.909342240000000, 0.500000000000000, 0.862956330000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.590657760000000, 0.000000000000000, 0.137043670000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.715152920000000, 0.500000000000000, 0.129076000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.784847080000000, 0.000000000000000, 0.870924000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.434839440000000, 0.500000000000000, 0.300860700000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.065160560000000, 0.000000000000000, 0.699139300000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.934839440000000, 0.000000000000000, 0.300860700000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.565160560000000, 0.500000000000000, 0.699139300000000 ] mass: 132.905452 reduced_to: 14 - symbol: Te # 17 coordinates: [ 0.336395560000000, 0.000000000000000, 0.059788370000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.163604440000000, 0.500000000000000, 0.940211630000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.241266660000000, 0.000000000000000, 0.661996210000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.425003250000000, 0.000000000000000, 0.593943630000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.074996750000000, 0.500000000000000, 0.406056370000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.258733340000000, 0.500000000000000, 0.338003790000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.836395560000000, 0.500000000000000, 0.059788370000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.663604440000000, 0.000000000000000, 0.940211630000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 27 coordinates: [ 0.741266660000000, 0.500000000000000, 0.661996210000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 28 coordinates: [ 0.925003250000000, 0.500000000000000, 0.593943630000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 29 coordinates: [ 0.574996750000000, 0.000000000000000, 0.406056370000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 30 coordinates: [ 0.758733340000000, 0.000000000000000, 0.338003790000000 ] mass: 127.600000 reduced_to: 23 - symbol: N # 31 coordinates: [ 0.363394390000000, 0.500000000000000, 0.806127320000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.136605610000000, 0.000000000000000, 0.193872680000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.863394390000000, 0.000000000000000, 0.806127320000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 34 coordinates: [ 0.636605610000000, 0.500000000000000, 0.193872680000000 ] mass: 14.006700 reduced_to: 32supercell: lattice: - [ 23.795889660000000, 0.000000000000000, 0.033810810000000 ] # a - [ 0.000000000000000, 12.520777410000001, 0.000000000000000 ] # b - [ -2.651097220000000, 0.000000000000000, 10.953717810000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.335503860000000, 0.166666666666667, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.335503860000000, 0.500000000000000, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.335503860000000, 0.833333333333333, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.164496140000000, 0.000000000000000, 0.390579930000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.164496140000000, 0.333333333333333, 0.390579930000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 6 coordinates: [ 0.164496140000000, 0.666666666666667, 0.390579930000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 7 coordinates: [ 0.409342240000000, 0.000000000000000, 0.862956330000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.409342240000000, 0.333333333333333, 0.862956330000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.409342240000000, 0.666666666666667, 0.862956330000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.090657760000000, 0.166666666666667, 0.137043670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.090657760000000, 0.500000000000000, 0.137043670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 12 coordinates: [ 0.090657760000000, 0.833333333333333, 0.137043670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 13 coordinates: [ 0.215152920000000, 0.000000000000000, 0.129076000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.215152920000000, 0.333333333333333, 0.129076000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.215152920000000, 0.666666666666667, 0.129076000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.284847080000000, 0.166666666666667, 0.870924000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.284847080000000, 0.500000000000000, 0.870924000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 18 coordinates: [ 0.284847080000000, 0.833333333333333, 0.870924000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 19 coordinates: [ 0.835503860000000, 0.000000000000000, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 20 coordinates: [ 0.835503860000000, 0.333333333333333, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 21 coordinates: [ 0.835503860000000, 0.666666666666667, 0.609420070000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 22 coordinates: [ 0.664496140000000, 0.166666666666667, 0.390579930000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 23 coordinates: [ 0.664496140000000, 0.500000000000000, 0.390579930000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 24 coordinates: [ 0.664496140000000, 0.833333333333333, 0.390579930000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 25 coordinates: [ 0.909342240000000, 0.166666666666667, 0.862956330000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 26 coordinates: [ 0.909342240000000, 0.500000000000000, 0.862956330000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 27 coordinates: [ 0.909342240000000, 0.833333333333333, 0.862956330000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 28 coordinates: [ 0.590657760000000, 0.000000000000000, 0.137043670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 29 coordinates: [ 0.590657760000000, 0.333333333333333, 0.137043670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 30 coordinates: [ 0.590657760000000, 0.666666666666667, 0.137043670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 31 coordinates: [ 0.715152920000000, 0.166666666666667, 0.129076000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 32 coordinates: [ 0.715152920000000, 0.500000000000000, 0.129076000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 33 coordinates: [ 0.715152920000000, 0.833333333333333, 0.129076000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 34 coordinates: [ 0.784847080000000, 0.000000000000000, 0.870924000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 35 coordinates: [ 0.784847080000000, 0.333333333333333, 0.870924000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 36 coordinates: [ 0.784847080000000, 0.666666666666667, 0.870924000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Cs # 37 coordinates: [ 0.434839440000000, 0.166666666666667, 0.300860700000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.434839440000000, 0.500000000000000, 0.300860700000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.434839440000000, 0.833333333333333, 0.300860700000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.065160560000000, 0.000000000000000, 0.699139300000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.065160560000000, 0.333333333333333, 0.699139300000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 42 coordinates: [ 0.065160560000000, 0.666666666666667, 0.699139300000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 43 coordinates: [ 0.934839440000000, 0.000000000000000, 0.300860700000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 44 coordinates: [ 0.934839440000000, 0.333333333333333, 0.300860700000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 45 coordinates: [ 0.934839440000000, 0.666666666666667, 0.300860700000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.565160560000000, 0.166666666666667, 0.699139300000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 47 coordinates: [ 0.565160560000000, 0.500000000000000, 0.699139300000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 48 coordinates: [ 0.565160560000000, 0.833333333333333, 0.699139300000000 ] mass: 132.905452 reduced_to: 40 - symbol: Te # 49 coordinates: [ 0.336395560000000, 0.000000000000000, 0.059788370000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.336395560000000, 0.333333333333333, 0.059788370000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.336395560000000, 0.666666666666667, 0.059788370000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.163604440000000, 0.166666666666667, 0.940211630000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.163604440000000, 0.500000000000000, 0.940211630000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.163604440000000, 0.833333333333333, 0.940211630000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.241266660000000, 0.000000000000000, 0.661996210000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.241266660000000, 0.333333333333333, 0.661996210000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.241266660000000, 0.666666666666667, 0.661996210000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 61 coordinates: [ 0.425003250000000, 0.000000000000000, 0.593943630000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.425003250000000, 0.333333333333333, 0.593943630000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.425003250000000, 0.666666666666667, 0.593943630000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.074996750000000, 0.166666666666667, 0.406056370000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.074996750000000, 0.500000000000000, 0.406056370000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 66 coordinates: [ 0.074996750000000, 0.833333333333333, 0.406056370000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 67 coordinates: [ 0.258733340000000, 0.166666666666667, 0.338003790000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.258733340000000, 0.500000000000000, 0.338003790000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.258733340000000, 0.833333333333333, 0.338003790000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.836395560000000, 0.166666666666667, 0.059788370000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 71 coordinates: [ 0.836395560000000, 0.500000000000000, 0.059788370000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 72 coordinates: [ 0.836395560000000, 0.833333333333333, 0.059788370000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 73 coordinates: [ 0.663604440000000, 0.000000000000000, 0.940211630000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 74 coordinates: [ 0.663604440000000, 0.333333333333333, 0.940211630000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 75 coordinates: [ 0.663604440000000, 0.666666666666667, 0.940211630000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 77 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 78 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 79 coordinates: [ 0.741266660000000, 0.166666666666667, 0.661996210000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 80 coordinates: [ 0.741266660000000, 0.500000000000000, 0.661996210000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 81 coordinates: [ 0.741266660000000, 0.833333333333333, 0.661996210000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 82 coordinates: [ 0.925003250000000, 0.166666666666667, 0.593943630000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 83 coordinates: [ 0.925003250000000, 0.500000000000000, 0.593943630000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 84 coordinates: [ 0.925003250000000, 0.833333333333333, 0.593943630000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 85 coordinates: [ 0.574996750000000, 0.000000000000000, 0.406056370000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 86 coordinates: [ 0.574996750000000, 0.333333333333333, 0.406056370000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 87 coordinates: [ 0.574996750000000, 0.666666666666667, 0.406056370000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 88 coordinates: [ 0.758733340000000, 0.000000000000000, 0.338003790000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 89 coordinates: [ 0.758733340000000, 0.333333333333333, 0.338003790000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 90 coordinates: [ 0.758733340000000, 0.666666666666667, 0.338003790000000 ] mass: 127.600000 reduced_to: 67 - symbol: N # 91 coordinates: [ 0.363394390000000, 0.166666666666667, 0.806127320000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.363394390000000, 0.500000000000000, 0.806127320000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.363394390000000, 0.833333333333333, 0.806127320000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 94 coordinates: [ 0.136605610000000, 0.000000000000000, 0.193872680000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 95 coordinates: [ 0.136605610000000, 0.333333333333333, 0.193872680000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 96 coordinates: [ 0.136605610000000, 0.666666666666667, 0.193872680000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 97 coordinates: [ 0.863394390000000, 0.000000000000000, 0.806127320000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 98 coordinates: [ 0.863394390000000, 0.333333333333333, 0.806127320000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 99 coordinates: [ 0.863394390000000, 0.666666666666667, 0.806127320000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 100 coordinates: [ 0.636605610000000, 0.166666666666667, 0.193872680000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 101 coordinates: [ 0.636605610000000, 0.500000000000000, 0.193872680000000 ] mass: 14.006700 reduced_to: 94 - symbol: N # 102 coordinates: [ 0.636605610000000, 0.833333333333333, 0.193872680000000 ] mass: 14.006700 reduced_to: 94displacements:- atom: 1 displacement: [ 0.0099999899056908, 0.0000000000000000, 0.0000142086622326 ] forces: - [ -0.0725116300000000, 0.0000000000000000, 0.0033279100000000 ] - 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