# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdba5983-eb9c-42ec-bdbd-ad5ec49901e5/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 Li6NCl3 / Cm (8) / materials id 34038](https://mdr.nims.go.jp/datasets/79ede7d4-d498-48c0-ba65-f9f9d77d52e2) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.182923775000000, -1.839401235000000, 0.002726730000000 ] # a - [ 3.182923775000000, 1.839401235000000, 0.002726730000000 ] # b - [ -2.281186570000000, 0.000000000000000, 13.133426800000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.273484840000000, 0.273484840000000, 0.756870750000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.541258670000000, 0.541258670000000, 0.507210000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.783944150000000, 0.783944150000000, 0.252460980000000 ] mass: 35.453000 - symbol: Li # 4 coordinates: [ 0.347678670000000, 0.347678670000000, 0.964255110000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.969075880000000, 0.969075880000000, 0.838323980000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.072912520000000, 0.072912520000000, 0.128224730000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.236093830000000, 0.236093830000000, 0.585567270000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.480212390000000, 0.480212390000000, 0.335861740000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.693409820000000, 0.693409820000000, 0.998765060000000 ] mass: 6.941000 - symbol: N # 10 coordinates: [ 0.022673400000000, 0.022673400000000, 0.987460420000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.157064902317019, -0.271827587415967, 0.027281101211448 ] # a* - [ 0.157064902317019, 0.271827587415967, 0.027281101211448 ] # b* - [ -0.000065218862924, -0.000000000000000, 0.076130262027713 ] # c*unit_cell: lattice: - [ 6.365847550000000, 0.000000000000000, 0.005453460000000 ] # a - [ 0.000000000000000, 3.678802470000000, 0.000000000000000 ] # b - [ -2.281186570000000, 0.000000000000000, 13.133426800000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.273484840000000, 0.000000000000000, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.041258670000000, 0.500000000000000, 0.507210000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.283944150000000, 0.500000000000000, 0.252460980000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.773484840000000, 0.500000000000000, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.541258670000000, 0.000000000000000, 0.507210000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 6 coordinates: [ 0.783944150000000, 0.000000000000000, 0.252460980000000 ] mass: 35.453000 reduced_to: 3 - symbol: Li # 7 coordinates: [ 0.347678670000000, 0.000000000000000, 0.964255110000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.469075880000000, 0.500000000000000, 0.838323980000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.072912520000000, 0.000000000000000, 0.128224730000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.236093830000000, 0.000000000000000, 0.585567270000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.980212390000000, 0.500000000000000, 0.335861740000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.693409820000000, 0.000000000000000, 0.998765060000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.847678670000000, 0.500000000000000, 0.964255110000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 14 coordinates: [ 0.969075880000000, 0.000000000000000, 0.838323980000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 15 coordinates: [ 0.572912520000000, 0.500000000000000, 0.128224730000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.736093830000000, 0.500000000000000, 0.585567270000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 17 coordinates: [ 0.480212390000000, 0.000000000000000, 0.335861740000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 18 coordinates: [ 0.193409820000000, 0.500000000000000, 0.998765060000000 ] mass: 6.941000 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.022673400000000, 0.000000000000000, 0.987460420000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.522673400000000, 0.500000000000000, 0.987460420000000 ] mass: 14.006700 reduced_to: 19supercell: lattice: - [ 12.731695100000000, 0.000000000000000, 0.010906920000000 ] # a - [ 0.000000000000000, 11.036407409999999, 0.000000000000000 ] # b - [ -2.281186570000000, 0.000000000000000, 13.133426800000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.136742420000000, 0.000000000000000, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.636742420000000, 0.000000000000000, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.136742420000000, 0.333333333333333, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.636742420000000, 0.333333333333333, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.136742420000000, 0.666666666666667, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.636742420000000, 0.666666666666667, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.020629335000000, 0.166666666666667, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.520629335000000, 0.166666666666667, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.020629335000000, 0.500000000000000, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.520629335000000, 0.500000000000000, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.020629335000000, 0.833333333333333, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.520629335000000, 0.833333333333333, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 13 coordinates: [ 0.141972075000000, 0.166666666666667, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.641972075000000, 0.166666666666667, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.141972075000000, 0.500000000000000, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.641972075000000, 0.500000000000000, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.141972075000000, 0.833333333333333, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.641972075000000, 0.833333333333333, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 19 coordinates: [ 0.386742420000000, 0.166666666666667, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.886742420000000, 0.166666666666667, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.386742420000000, 0.500000000000000, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 22 coordinates: [ 0.886742420000000, 0.500000000000000, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 23 coordinates: [ 0.386742420000000, 0.833333333333333, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 24 coordinates: [ 0.886742420000000, 0.833333333333333, 0.756870750000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 25 coordinates: [ 0.270629335000000, 0.000000000000000, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 26 coordinates: [ 0.770629335000000, 0.000000000000000, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 27 coordinates: [ 0.270629335000000, 0.333333333333333, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 28 coordinates: [ 0.770629335000000, 0.333333333333333, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 29 coordinates: [ 0.270629335000000, 0.666666666666667, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 30 coordinates: [ 0.770629335000000, 0.666666666666667, 0.507210000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 31 coordinates: [ 0.391972075000000, 0.000000000000000, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.891972075000000, 0.000000000000000, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 33 coordinates: [ 0.391972075000000, 0.333333333333333, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 34 coordinates: [ 0.891972075000000, 0.333333333333333, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 35 coordinates: [ 0.391972075000000, 0.666666666666667, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 36 coordinates: [ 0.891972075000000, 0.666666666666667, 0.252460980000000 ] mass: 35.453000 reduced_to: 13 - symbol: Li # 37 coordinates: [ 0.173839335000000, 0.000000000000000, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.673839335000000, 0.000000000000000, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.173839335000000, 0.333333333333333, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.673839335000000, 0.333333333333333, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.173839335000000, 0.666666666666667, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.673839335000000, 0.666666666666667, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.234537940000000, 0.166666666666667, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.734537940000000, 0.166666666666667, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.234537940000000, 0.500000000000000, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.734537940000000, 0.500000000000000, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.234537940000000, 0.833333333333333, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.734537940000000, 0.833333333333333, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 49 coordinates: [ 0.036456260000000, 0.000000000000000, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.536456260000000, 0.000000000000000, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.036456260000000, 0.333333333333333, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.536456260000000, 0.333333333333333, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.036456260000000, 0.666666666666667, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 54 coordinates: [ 0.536456260000000, 0.666666666666667, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 55 coordinates: [ 0.118046915000000, 0.000000000000000, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.618046915000000, 0.000000000000000, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.118046915000000, 0.333333333333333, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.618046915000000, 0.333333333333333, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.118046915000000, 0.666666666666667, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.618046915000000, 0.666666666666667, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.490106195000000, 0.166666666666667, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.990106195000000, 0.166666666666667, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.490106195000000, 0.500000000000000, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.990106195000000, 0.500000000000000, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 65 coordinates: [ 0.490106195000000, 0.833333333333333, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 66 coordinates: [ 0.990106195000000, 0.833333333333333, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 67 coordinates: [ 0.346704910000000, 0.000000000000000, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 68 coordinates: [ 0.846704910000000, 0.000000000000000, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 69 coordinates: [ 0.346704910000000, 0.333333333333333, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 70 coordinates: [ 0.846704910000000, 0.333333333333333, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 71 coordinates: [ 0.346704910000000, 0.666666666666667, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 72 coordinates: [ 0.846704910000000, 0.666666666666667, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 73 coordinates: [ 0.423839335000000, 0.166666666666667, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 74 coordinates: [ 0.923839335000000, 0.166666666666667, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 75 coordinates: [ 0.423839335000000, 0.500000000000000, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 76 coordinates: [ 0.923839335000000, 0.500000000000000, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 77 coordinates: [ 0.423839335000000, 0.833333333333333, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 78 coordinates: [ 0.923839335000000, 0.833333333333333, 0.964255110000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 79 coordinates: [ 0.484537940000000, 0.000000000000000, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 80 coordinates: [ 0.984537940000000, 0.000000000000000, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 81 coordinates: [ 0.484537940000000, 0.333333333333333, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 82 coordinates: [ 0.984537940000000, 0.333333333333333, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 83 coordinates: [ 0.484537940000000, 0.666666666666667, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 84 coordinates: [ 0.984537940000000, 0.666666666666667, 0.838323980000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 85 coordinates: [ 0.286456260000000, 0.166666666666667, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 86 coordinates: [ 0.786456260000000, 0.166666666666667, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 87 coordinates: [ 0.286456260000000, 0.500000000000000, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 88 coordinates: [ 0.786456260000000, 0.500000000000000, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 89 coordinates: [ 0.286456260000000, 0.833333333333333, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 90 coordinates: [ 0.786456260000000, 0.833333333333333, 0.128224730000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 91 coordinates: [ 0.368046915000000, 0.166666666666667, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 92 coordinates: [ 0.868046915000000, 0.166666666666667, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 93 coordinates: [ 0.368046915000000, 0.500000000000000, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 94 coordinates: [ 0.868046915000000, 0.500000000000000, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 95 coordinates: [ 0.368046915000000, 0.833333333333333, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 96 coordinates: [ 0.868046915000000, 0.833333333333333, 0.585567270000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 97 coordinates: [ 0.240106195000000, 0.000000000000000, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 98 coordinates: [ 0.740106195000000, 0.000000000000000, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 99 coordinates: [ 0.240106195000000, 0.333333333333333, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 100 coordinates: [ 0.740106195000000, 0.333333333333333, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 101 coordinates: [ 0.240106195000000, 0.666666666666667, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 102 coordinates: [ 0.740106195000000, 0.666666666666667, 0.335861740000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 103 coordinates: [ 0.096704910000000, 0.166666666666667, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 104 coordinates: [ 0.596704910000000, 0.166666666666667, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 105 coordinates: [ 0.096704910000000, 0.500000000000000, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 106 coordinates: [ 0.596704910000000, 0.500000000000000, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 107 coordinates: [ 0.096704910000000, 0.833333333333333, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 108 coordinates: [ 0.596704910000000, 0.833333333333333, 0.998765060000000 ] mass: 6.941000 reduced_to: 67 - symbol: N # 109 coordinates: [ 0.011336700000000, 0.000000000000000, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.511336700000000, 0.000000000000000, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.011336700000000, 0.333333333333333, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.511336700000000, 0.333333333333333, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.011336700000000, 0.666666666666667, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.511336700000000, 0.666666666666667, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.261336700000000, 0.166666666666667, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 116 coordinates: [ 0.761336700000000, 0.166666666666667, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 117 coordinates: [ 0.261336700000000, 0.500000000000000, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 118 coordinates: [ 0.761336700000000, 0.500000000000000, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 119 coordinates: [ 0.261336700000000, 0.833333333333333, 0.987460420000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 120 coordinates: [ 0.761336700000000, 0.833333333333333, 0.987460420000000 ] mass: 14.006700 reduced_to: 109born_effective_charge:- # 1 (Cl) - [ -0.962936130000000, 0.000000000000000, 0.014131910000000 ] - [ 0.000000000000000, -0.964370960000000, 0.000000000000000 ] - [ 0.014316000000000, -0.000000000000000, -1.386549260000000 ]- # 2 (Cl) - [ -0.988712090000000, -0.000000000000000, -0.000832740000000 ] - [ 0.000000000000000, -0.993846800000000, 0.000000000000000 ] - [ 0.000381490000000, -0.000000000000000, -1.303011920000000 ]- # 3 (Cl) - [ -1.170299600000000, -0.000000000000000, -0.000771380000000 ] - [ 0.000000000000000, -1.175202510000000, -0.000000000000000 ] - 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