# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ac8c2ff-13b2-40f1-9763-da440ffc9c03/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 BaN3Cl / P2_1/m (11) / materials id 569812](https://mdr.nims.go.jp/datasets/51a22764-acac-4a05-a85c-74be643cef3a) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.579027520000000, 0.000000000000000, 0.004682880000000 ] # a - [ 0.000000000000000, 4.467217000000000, 0.000000000000000 ] # b - [ -1.577011010000000, 0.000000000000000, 7.610525890000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.316494360000000, 0.750000000000000, 0.236502360000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.683505640000000, 0.250000000000000, 0.763497640000000 ] mass: 137.327000 - symbol: N # 3 coordinates: [ 0.637441750000000, 0.250000000000000, 0.378724940000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.947065330000000, 0.750000000000000, 0.645901830000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.846115930000000, 0.250000000000000, 0.365565030000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.052934670000000, 0.250000000000000, 0.354098170000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.153884070000000, 0.750000000000000, 0.634434970000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.362558250000000, 0.750000000000000, 0.621275060000000 ] mass: 14.006700 - symbol: Cl # 9 coordinates: [ 0.762681860000000, 0.750000000000000, 0.053703800000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.237318140000000, 0.250000000000000, 0.946296200000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.179211537607173, 0.000000000000000, 0.037135221929524 ] # a* - [ 0.000000000000000, 0.223853016318661, 0.000000000000000 ] # b* - [ -0.000110271765363, 0.000000000000000, 0.131374114570147 ] # c*unit_cell: lattice: - [ 5.579027520000000, 0.000000000000000, 0.004682880000000 ] # a - [ 0.000000000000000, 4.467217000000000, 0.000000000000000 ] # b - [ -1.577011010000000, 0.000000000000000, 7.610525890000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.316494360000000, 0.750000000000000, 0.236502360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.683505640000000, 0.250000000000000, 0.763497640000000 ] mass: 137.327000 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.637441750000000, 0.250000000000000, 0.378724940000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.947065330000000, 0.750000000000000, 0.645901830000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.846115930000000, 0.250000000000000, 0.365565030000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.052934670000000, 0.250000000000000, 0.354098170000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.153884070000000, 0.750000000000000, 0.634434970000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.362558250000000, 0.750000000000000, 0.621275060000000 ] mass: 14.006700 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.762681860000000, 0.750000000000000, 0.053703800000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.237318140000000, 0.250000000000000, 0.946296200000000 ] mass: 35.453000 reduced_to: 10supercell: lattice: - [ 11.158055040000001, 0.000000000000000, 0.009365760000000 ] # a - [ 0.000000000000000, 13.401650999999999, 0.000000000000000 ] # b - [ -3.154022020000000, 0.000000000000000, 15.221051780000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.158247180000000, 0.250000000000000, 0.118251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.658247180000000, 0.250000000000000, 0.118251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.158247180000000, 0.583333333333333, 0.118251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.658247180000000, 0.583333333333333, 0.118251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.158247180000000, 0.916666666666667, 0.118251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.658247180000000, 0.916666666666667, 0.118251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.158247180000000, 0.250000000000000, 0.618251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.658247180000000, 0.250000000000000, 0.618251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.158247180000000, 0.583333333333333, 0.618251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.658247180000000, 0.583333333333333, 0.618251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.158247180000000, 0.916666666666667, 0.618251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.658247180000000, 0.916666666666667, 0.618251180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.341752820000000, 0.083333333333333, 0.381748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.841752820000000, 0.083333333333333, 0.381748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.341752820000000, 0.416666666666667, 0.381748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.841752820000000, 0.416666666666667, 0.381748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.341752820000000, 0.750000000000000, 0.381748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.841752820000000, 0.750000000000000, 0.381748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.341752820000000, 0.083333333333333, 0.881748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 20 coordinates: [ 0.841752820000000, 0.083333333333333, 0.881748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 21 coordinates: [ 0.341752820000000, 0.416666666666667, 0.881748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 22 coordinates: [ 0.841752820000000, 0.416666666666667, 0.881748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 23 coordinates: [ 0.341752820000000, 0.750000000000000, 0.881748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 24 coordinates: [ 0.841752820000000, 0.750000000000000, 0.881748820000000 ] mass: 137.327000 reduced_to: 13 - symbol: N # 25 coordinates: [ 0.318720875000000, 0.083333333333333, 0.189362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.818720875000000, 0.083333333333333, 0.189362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.318720875000000, 0.416666666666667, 0.189362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.818720875000000, 0.416666666666667, 0.189362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.318720875000000, 0.750000000000000, 0.189362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.818720875000000, 0.750000000000000, 0.189362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.318720875000000, 0.083333333333333, 0.689362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.818720875000000, 0.083333333333333, 0.689362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.318720875000000, 0.416666666666667, 0.689362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 34 coordinates: [ 0.818720875000000, 0.416666666666667, 0.689362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 35 coordinates: [ 0.318720875000000, 0.750000000000000, 0.689362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 36 coordinates: [ 0.818720875000000, 0.750000000000000, 0.689362470000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 37 coordinates: [ 0.473532665000000, 0.250000000000000, 0.322950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.973532665000000, 0.250000000000000, 0.322950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.473532665000000, 0.583333333333333, 0.322950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.973532665000000, 0.583333333333333, 0.322950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.473532665000000, 0.916666666666667, 0.322950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.973532665000000, 0.916666666666667, 0.322950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 43 coordinates: [ 0.473532665000000, 0.250000000000000, 0.822950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 44 coordinates: [ 0.973532665000000, 0.250000000000000, 0.822950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 45 coordinates: [ 0.473532665000000, 0.583333333333333, 0.822950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.973532665000000, 0.583333333333333, 0.822950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 47 coordinates: [ 0.473532665000000, 0.916666666666667, 0.822950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 48 coordinates: [ 0.973532665000000, 0.916666666666667, 0.822950915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 49 coordinates: [ 0.423057965000000, 0.083333333333333, 0.182782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.923057965000000, 0.083333333333333, 0.182782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.423057965000000, 0.416666666666667, 0.182782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.923057965000000, 0.416666666666667, 0.182782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.423057965000000, 0.750000000000000, 0.182782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.923057965000000, 0.750000000000000, 0.182782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.423057965000000, 0.083333333333333, 0.682782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.923057965000000, 0.083333333333333, 0.682782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.423057965000000, 0.416666666666667, 0.682782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.923057965000000, 0.416666666666667, 0.682782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 59 coordinates: [ 0.423057965000000, 0.750000000000000, 0.682782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 60 coordinates: [ 0.923057965000000, 0.750000000000000, 0.682782515000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 61 coordinates: [ 0.026467335000000, 0.083333333333333, 0.177049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.526467335000000, 0.083333333333333, 0.177049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.026467335000000, 0.416666666666667, 0.177049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.526467335000000, 0.416666666666667, 0.177049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.026467335000000, 0.750000000000000, 0.177049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.526467335000000, 0.750000000000000, 0.177049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.026467335000000, 0.083333333333333, 0.677049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 68 coordinates: [ 0.526467335000000, 0.083333333333333, 0.677049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 69 coordinates: [ 0.026467335000000, 0.416666666666667, 0.677049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 70 coordinates: [ 0.526467335000000, 0.416666666666667, 0.677049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 71 coordinates: [ 0.026467335000000, 0.750000000000000, 0.677049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 72 coordinates: [ 0.526467335000000, 0.750000000000000, 0.677049085000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 73 coordinates: [ 0.076942035000000, 0.250000000000000, 0.317217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.576942035000000, 0.250000000000000, 0.317217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.076942035000000, 0.583333333333333, 0.317217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.576942035000000, 0.583333333333333, 0.317217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.076942035000000, 0.916666666666667, 0.317217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.576942035000000, 0.916666666666667, 0.317217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.076942035000000, 0.250000000000000, 0.817217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.576942035000000, 0.250000000000000, 0.817217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.076942035000000, 0.583333333333333, 0.817217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 82 coordinates: [ 0.576942035000000, 0.583333333333333, 0.817217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 83 coordinates: [ 0.076942035000000, 0.916666666666667, 0.817217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 84 coordinates: [ 0.576942035000000, 0.916666666666667, 0.817217485000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 85 coordinates: [ 0.181279125000000, 0.250000000000000, 0.310637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.681279125000000, 0.250000000000000, 0.310637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.181279125000000, 0.583333333333333, 0.310637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.681279125000000, 0.583333333333333, 0.310637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.181279125000000, 0.916666666666667, 0.310637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.681279125000000, 0.916666666666667, 0.310637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.181279125000000, 0.250000000000000, 0.810637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 92 coordinates: [ 0.681279125000000, 0.250000000000000, 0.810637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 93 coordinates: [ 0.181279125000000, 0.583333333333333, 0.810637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 94 coordinates: [ 0.681279125000000, 0.583333333333333, 0.810637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 95 coordinates: [ 0.181279125000000, 0.916666666666667, 0.810637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 96 coordinates: [ 0.681279125000000, 0.916666666666667, 0.810637530000000 ] mass: 14.006700 reduced_to: 85 - symbol: Cl # 97 coordinates: [ 0.381340930000000, 0.250000000000000, 0.026851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.881340930000000, 0.250000000000000, 0.026851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.381340930000000, 0.583333333333333, 0.026851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.881340930000000, 0.583333333333333, 0.026851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.381340930000000, 0.916666666666667, 0.026851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.881340930000000, 0.916666666666667, 0.026851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.381340930000000, 0.250000000000000, 0.526851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.881340930000000, 0.250000000000000, 0.526851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.381340930000000, 0.583333333333333, 0.526851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.881340930000000, 0.583333333333333, 0.526851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.381340930000000, 0.916666666666667, 0.526851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.881340930000000, 0.916666666666667, 0.526851900000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.118659070000000, 0.083333333333333, 0.473148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.618659070000000, 0.083333333333333, 0.473148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.118659070000000, 0.416666666666667, 0.473148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.618659070000000, 0.416666666666667, 0.473148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.118659070000000, 0.750000000000000, 0.473148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.618659070000000, 0.750000000000000, 0.473148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.118659070000000, 0.083333333333333, 0.973148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.618659070000000, 0.083333333333333, 0.973148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.118659070000000, 0.416666666666667, 0.973148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.618659070000000, 0.416666666666667, 0.973148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.118659070000000, 0.750000000000000, 0.973148100000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.618659070000000, 0.750000000000000, 0.973148100000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 3.170719920000000, 0.000000000000000, -0.186457550000000 ] - [ 0.000000000000000, 2.609358900000000, 0.000000000000000 ] - [ -0.099975560000000, 0.000000000000000, 2.514794530000000 ]- # 2 (Ba) - [ 3.170719920000000, 0.000000000000000, -0.186457550000000 ] - [ 0.000000000000000, 2.609358900000000, 0.000000000000000 ] - [ -0.099975560000000, 0.000000000000000, 2.514794530000000 ]- # 3 (N) - [ -2.803909870000000, 0.000000000000000, 0.066719680000000 ] - [ 0.000000000000000, -0.730005250000000, 0.000000000000000 ] - [ 0.219094790000000, 0.000000000000000, -0.869092350000000 ]- # 4 (N) - [ -2.787065440000000, 0.000000000000000, 0.278045070000000 ] - [ 0.000000000000000, -0.674371780000000, 0.000000000000000 ] - [ 0.366804580000000, 0.000000000000000, -0.471912710000000 ]- # 5 (N) - [ 3.847873950000000, 0.000000000000000, -0.227740060000000 ] - [ 0.000000000000000, -0.125702870000000, 0.000000000000000 ] - [ -0.502906980000000, 0.000000000000000, -0.037776030000000 ]- # 6 (N) - [ -2.787065440000000, 0.000000000000000, 0.278045070000000 ] - [ 0.000000000000000, -0.674371780000000, 0.000000000000000 ] - [ 0.366804580000000, 0.000000000000000, -0.471912710000000 ]- # 7 (N) - [ 3.847873950000000, 0.000000000000000, -0.227740060000000 ] - [ 0.000000000000000, -0.125702870000000, 0.000000000000000 ] - [ -0.502906980000000, 0.000000000000000, -0.037776030000000 ]- # 8 (N) - [ -2.803909870000000, 0.000000000000000, 0.066719680000000 ] - [ 0.000000000000000, -0.730005250000000, 0.000000000000000 ] - [ 0.219094790000000, 0.000000000000000, -0.869092350000000 ]- # 9 (Cl) - [ -1.427618570000000, 0.000000000000000, 0.069432870000000 ] - [ 0.000000000000000, -1.079278980000000, 0.000000000000000 ] - [ 0.016983170000000, 0.000000000000000, -1.136013420000000 ]- # 10 (Cl) - [ -1.427618570000000, 0.000000000000000, 0.069432870000000 ] - 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