# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82336df3-d061-49f5-85a3-eb06cdfce20c/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 Li7TaN4 / Pa-3 (205) / materials id 14753](https://mdr.nims.go.jp/datasets/3b8f1730-a6f2-4a3c-a0e3-008f94f83726) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.733868720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.733868720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.733868720000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.368522520000000, 0.859686350000000, 0.884186070000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.868522520000000, 0.640313650000000, 0.115813930000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.631477480000000, 0.359686350000000, 0.615813930000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.640313650000000, 0.115813930000000, 0.868522520000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.615813930000000, 0.631477480000000, 0.359686350000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.115813930000000, 0.868522520000000, 0.640313650000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.859686350000000, 0.884186070000000, 0.368522520000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.884186070000000, 0.368522520000000, 0.859686350000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.359686350000000, 0.615813930000000, 0.631477480000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.140313650000000, 0.384186070000000, 0.131477480000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.384186070000000, 0.131477480000000, 0.140313650000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.131477480000000, 0.140313650000000, 0.384186070000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.631477480000000, 0.140313650000000, 0.115813930000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.131477480000000, 0.359686350000000, 0.884186070000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.368522520000000, 0.640313650000000, 0.384186070000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.359686350000000, 0.884186070000000, 0.131477480000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.384186070000000, 0.368522520000000, 0.640313650000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.884186070000000, 0.131477480000000, 0.359686350000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.140313650000000, 0.115813930000000, 0.631477480000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.115813930000000, 0.631477480000000, 0.140313650000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.640313650000000, 0.384186070000000, 0.368522520000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.859686350000000, 0.615813930000000, 0.868522520000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.615813930000000, 0.868522520000000, 0.859686350000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.367960560000000, 0.120258890000000, 0.599467970000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.868522520000000, 0.859686350000000, 0.615813930000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.620258890000000, 0.599467970000000, 0.132039440000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.879741110000000, 0.400532030000000, 0.632039440000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.599467970000000, 0.132039440000000, 0.620258890000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.632039440000000, 0.879741110000000, 0.400532030000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.132039440000000, 0.620258890000000, 0.599467970000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.900532030000000, 0.867960560000000, 0.120258890000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.867960560000000, 0.120258890000000, 0.900532030000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.400532030000000, 0.632039440000000, 0.879741110000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.099467970000000, 0.367960560000000, 0.379741110000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.367960560000000, 0.379741110000000, 0.099467970000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.379741110000000, 0.099467970000000, 0.367960560000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.879741110000000, 0.099467970000000, 0.132039440000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.379741110000000, 0.400532030000000, 0.867960560000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.120258890000000, 0.599467970000000, 0.367960560000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.400532030000000, 0.867960560000000, 0.379741110000000 ] mass: 6.941000 - symbol: Li # 41 coordinates: [ 0.868195420000000, 0.868195420000000, 0.868195420000000 ] mass: 6.941000 - symbol: Li # 42 coordinates: [ 0.631804580000000, 0.131804580000000, 0.368195420000000 ] mass: 6.941000 - symbol: Li # 43 coordinates: [ 0.368195420000000, 0.631804580000000, 0.131804580000000 ] mass: 6.941000 - symbol: Li # 44 coordinates: [ 0.131804580000000, 0.368195420000000, 0.631804580000000 ] mass: 6.941000 - symbol: Li # 45 coordinates: [ 0.131804580000000, 0.131804580000000, 0.131804580000000 ] mass: 6.941000 - symbol: Li # 46 coordinates: [ 0.368195420000000, 0.868195420000000, 0.631804580000000 ] mass: 6.941000 - symbol: Li # 47 coordinates: [ 0.631804580000000, 0.368195420000000, 0.868195420000000 ] mass: 6.941000 - symbol: Li # 48 coordinates: [ 0.868195420000000, 0.631804580000000, 0.368195420000000 ] mass: 6.941000 - symbol: Li # 49 coordinates: [ 0.620258890000000, 0.900532030000000, 0.632039440000000 ] mass: 6.941000 - symbol: Li # 50 coordinates: [ 0.632039440000000, 0.620258890000000, 0.900532030000000 ] mass: 6.941000 - symbol: Li # 51 coordinates: [ 0.900532030000000, 0.632039440000000, 0.620258890000000 ] mass: 6.941000 - symbol: Li # 52 coordinates: [ 0.599467970000000, 0.367960560000000, 0.120258890000000 ] mass: 6.941000 - symbol: Li # 53 coordinates: [ 0.132039440000000, 0.879741110000000, 0.099467970000000 ] mass: 6.941000 - symbol: Li # 54 coordinates: [ 0.099467970000000, 0.132039440000000, 0.879741110000000 ] mass: 6.941000 - symbol: Li # 55 coordinates: [ 0.867960560000000, 0.379741110000000, 0.400532030000000 ] mass: 6.941000 - symbol: Li # 56 coordinates: [ 0.120258890000000, 0.900532030000000, 0.867960560000000 ] mass: 6.941000 - symbol: N # 57 coordinates: [ 0.509655980000000, 0.744664260000000, 0.513658340000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.009655980000000, 0.755335740000000, 0.486341660000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.490344020000000, 0.244664260000000, 0.986341660000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.755335740000000, 0.486341660000000, 0.009655980000000 ] mass: 14.006700 - symbol: N # 61 coordinates: [ 0.986341660000000, 0.490344020000000, 0.244664260000000 ] mass: 14.006700 - symbol: N # 62 coordinates: [ 0.486341660000000, 0.009655980000000, 0.755335740000000 ] mass: 14.006700 - symbol: N # 63 coordinates: [ 0.744664260000000, 0.513658340000000, 0.509655980000000 ] mass: 14.006700 - symbol: N # 64 coordinates: [ 0.513658340000000, 0.509655980000000, 0.744664260000000 ] mass: 14.006700 - symbol: N # 65 coordinates: [ 0.244664260000000, 0.986341660000000, 0.490344020000000 ] mass: 14.006700 - symbol: N # 66 coordinates: [ 0.255335740000000, 0.013658340000000, 0.990344020000000 ] mass: 14.006700 - symbol: N # 67 coordinates: [ 0.013658340000000, 0.990344020000000, 0.255335740000000 ] mass: 14.006700 - symbol: N # 68 coordinates: [ 0.990344020000000, 0.255335740000000, 0.013658340000000 ] mass: 14.006700 - symbol: N # 69 coordinates: [ 0.490344020000000, 0.255335740000000, 0.486341660000000 ] mass: 14.006700 - symbol: N # 70 coordinates: [ 0.990344020000000, 0.244664260000000, 0.513658340000000 ] mass: 14.006700 - symbol: N # 71 coordinates: [ 0.509655980000000, 0.755335740000000, 0.013658340000000 ] mass: 14.006700 - symbol: N # 72 coordinates: [ 0.244664260000000, 0.513658340000000, 0.990344020000000 ] mass: 14.006700 - symbol: N # 73 coordinates: [ 0.013658340000000, 0.509655980000000, 0.755335740000000 ] mass: 14.006700 - symbol: N # 74 coordinates: [ 0.513658340000000, 0.990344020000000, 0.244664260000000 ] mass: 14.006700 - symbol: N # 75 coordinates: [ 0.255335740000000, 0.486341660000000, 0.490344020000000 ] mass: 14.006700 - symbol: N # 76 coordinates: [ 0.486341660000000, 0.490344020000000, 0.255335740000000 ] mass: 14.006700 - symbol: N # 77 coordinates: [ 0.755335740000000, 0.013658340000000, 0.509655980000000 ] mass: 14.006700 - symbol: N # 78 coordinates: [ 0.744664260000000, 0.986341660000000, 0.009655980000000 ] mass: 14.006700 - symbol: N # 79 coordinates: [ 0.986341660000000, 0.009655980000000, 0.744664260000000 ] mass: 14.006700 - symbol: N # 80 coordinates: [ 0.009655980000000, 0.744664260000000, 0.986341660000000 ] mass: 14.006700 - symbol: N # 81 coordinates: [ 0.742706740000000, 0.757293260000000, 0.242706740000000 ] mass: 14.006700 - symbol: N # 82 coordinates: [ 0.757293260000000, 0.242706740000000, 0.742706740000000 ] mass: 14.006700 - symbol: N # 83 coordinates: [ 0.242706740000000, 0.742706740000000, 0.757293260000000 ] mass: 14.006700 - symbol: N # 84 coordinates: [ 0.257293260000000, 0.257293260000000, 0.257293260000000 ] mass: 14.006700 - symbol: N # 85 coordinates: [ 0.257293260000000, 0.242706740000000, 0.757293260000000 ] mass: 14.006700 - symbol: N # 86 coordinates: [ 0.242706740000000, 0.757293260000000, 0.257293260000000 ] mass: 14.006700 - symbol: N # 87 coordinates: [ 0.757293260000000, 0.257293260000000, 0.242706740000000 ] mass: 14.006700 - symbol: N # 88 coordinates: [ 0.742706740000000, 0.742706740000000, 0.742706740000000 ] mass: 14.006700 - symbol: Ta # 89 coordinates: [ 0.627435480000000, 0.872564520000000, 0.127435480000000 ] mass: 180.947880 - symbol: Ta # 90 coordinates: [ 0.872564520000000, 0.127435480000000, 0.627435480000000 ] mass: 180.947880 - symbol: Ta # 91 coordinates: [ 0.127435480000000, 0.627435480000000, 0.872564520000000 ] mass: 180.947880 - symbol: Ta # 92 coordinates: [ 0.372564520000000, 0.372564520000000, 0.372564520000000 ] mass: 180.947880 - symbol: Ta # 93 coordinates: [ 0.372564520000000, 0.127435480000000, 0.872564520000000 ] mass: 180.947880 - symbol: Ta # 94 coordinates: [ 0.127435480000000, 0.872564520000000, 0.372564520000000 ] mass: 180.947880 - symbol: Ta # 95 coordinates: [ 0.872564520000000, 0.372564520000000, 0.127435480000000 ] mass: 180.947880 - symbol: Ta # 96 coordinates: [ 0.627435480000000, 0.627435480000000, 0.627435480000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.102734075090341, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102734075090341, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102734075090341 ] # c*unit_cell: lattice: - [ 9.733868720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.733868720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.733868720000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.368522520000000, 0.859686350000000, 0.884186070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.868522520000000, 0.640313650000000, 0.115813930000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.631477480000000, 0.359686350000000, 0.615813930000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.640313650000000, 0.115813930000000, 0.868522520000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.615813930000000, 0.631477480000000, 0.359686350000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.115813930000000, 0.868522520000000, 0.640313650000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.859686350000000, 0.884186070000000, 0.368522520000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.884186070000000, 0.368522520000000, 0.859686350000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.359686350000000, 0.615813930000000, 0.631477480000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.140313650000000, 0.384186070000000, 0.131477480000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.384186070000000, 0.131477480000000, 0.140313650000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.131477480000000, 0.140313650000000, 0.384186070000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.631477480000000, 0.140313650000000, 0.115813930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.131477480000000, 0.359686350000000, 0.884186070000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.368522520000000, 0.640313650000000, 0.384186070000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.359686350000000, 0.884186070000000, 0.131477480000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.384186070000000, 0.368522520000000, 0.640313650000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.884186070000000, 0.131477480000000, 0.359686350000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.140313650000000, 0.115813930000000, 0.631477480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.115813930000000, 0.631477480000000, 0.140313650000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.640313650000000, 0.384186070000000, 0.368522520000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.859686350000000, 0.615813930000000, 0.868522520000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.615813930000000, 0.868522520000000, 0.859686350000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.367960560000000, 0.120258890000000, 0.599467970000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.868522520000000, 0.859686350000000, 0.615813930000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.620258890000000, 0.599467970000000, 0.132039440000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.879741110000000, 0.400532030000000, 0.632039440000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.599467970000000, 0.132039440000000, 0.620258890000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.632039440000000, 0.879741110000000, 0.400532030000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.132039440000000, 0.620258890000000, 0.599467970000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.900532030000000, 0.867960560000000, 0.120258890000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.867960560000000, 0.120258890000000, 0.900532030000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.400532030000000, 0.632039440000000, 0.879741110000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.099467970000000, 0.367960560000000, 0.379741110000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.367960560000000, 0.379741110000000, 0.099467970000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.379741110000000, 0.099467970000000, 0.367960560000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.879741110000000, 0.099467970000000, 0.132039440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.379741110000000, 0.400532030000000, 0.867960560000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.120258890000000, 0.599467970000000, 0.367960560000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.400532030000000, 0.867960560000000, 0.379741110000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.868195420000000, 0.868195420000000, 0.868195420000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.631804580000000, 0.131804580000000, 0.368195420000000 ] mass: 6.941000 reduced_to: 42 - symbol: Li # 43 coordinates: [ 0.368195420000000, 0.631804580000000, 0.131804580000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.131804580000000, 0.368195420000000, 0.631804580000000 ] mass: 6.941000 reduced_to: 44 - symbol: Li # 45 coordinates: [ 0.131804580000000, 0.131804580000000, 0.131804580000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.368195420000000, 0.868195420000000, 0.631804580000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.631804580000000, 0.368195420000000, 0.868195420000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.868195420000000, 0.631804580000000, 0.368195420000000 ] mass: 6.941000 reduced_to: 48 - symbol: Li # 49 coordinates: [ 0.620258890000000, 0.900532030000000, 0.632039440000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.632039440000000, 0.620258890000000, 0.900532030000000 ] mass: 6.941000 reduced_to: 50 - symbol: Li # 51 coordinates: [ 0.900532030000000, 0.632039440000000, 0.620258890000000 ] mass: 6.941000 reduced_to: 51 - symbol: Li # 52 coordinates: [ 0.599467970000000, 0.367960560000000, 0.120258890000000 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 53 coordinates: [ 0.132039440000000, 0.879741110000000, 0.099467970000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.099467970000000, 0.132039440000000, 0.879741110000000 ] mass: 6.941000 reduced_to: 54 - symbol: Li # 55 coordinates: [ 0.867960560000000, 0.379741110000000, 0.400532030000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.120258890000000, 0.900532030000000, 0.867960560000000 ] mass: 6.941000 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.509655980000000, 0.744664260000000, 0.513658340000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.009655980000000, 0.755335740000000, 0.486341660000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.490344020000000, 0.244664260000000, 0.986341660000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.755335740000000, 0.486341660000000, 0.009655980000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.986341660000000, 0.490344020000000, 0.244664260000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.486341660000000, 0.009655980000000, 0.755335740000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.744664260000000, 0.513658340000000, 0.509655980000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.513658340000000, 0.509655980000000, 0.744664260000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.244664260000000, 0.986341660000000, 0.490344020000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.255335740000000, 0.013658340000000, 0.990344020000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.013658340000000, 0.990344020000000, 0.255335740000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.990344020000000, 0.255335740000000, 0.013658340000000 ] mass: 14.006700 reduced_to: 68 - symbol: N # 69 coordinates: [ 0.490344020000000, 0.255335740000000, 0.486341660000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.990344020000000, 0.244664260000000, 0.513658340000000 ] mass: 14.006700 reduced_to: 70 - 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