# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/836316ef-de5d-4d49-b757-56c73eacb93f/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 Ca3N2 / C2/m (12) / materials id 568172](https://mdr.nims.go.jp/datasets/14cd1281-d623-46c6-9a68-f680e6152ca3) ## 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: "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: - [ 7.400788815000000, -1.871687870000000, 0.000963655000000 ] # a - [ 7.400788815000000, 1.871687870000000, 0.000963655000000 ] # b - [ -1.679252170000000, 0.000000000000000, 9.088083180000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.126591810000000, 0.126591810000000, 0.277795830000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.790123410000000, 0.790123410000000, 0.379149090000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.827770690000000, 0.827770690000000, 0.035706680000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.209876590000000, 0.209876590000000, 0.620850910000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.172229310000000, 0.172229310000000, 0.964293320000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.873408190000000, 0.873408190000000, 0.722204170000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.469517060000000, 0.469517060000000, 0.340444200000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.530482940000000, 0.530482940000000, 0.659555800000000 ] mass: 40.078000 - symbol: N # 10 coordinates: [ 0.358691700000000, 0.358691700000000, 0.512514770000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.030634440000000, 0.030634440000000, 0.811627990000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.969365560000000, 0.969365560000000, 0.188372010000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.318102500000000, 0.318102500000000, 0.870090580000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.641308300000000, 0.641308300000000, 0.487485230000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.681897500000000, 0.681897500000000, 0.129909420000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.067558740429070, -0.267138558738429, 0.012483178159906 ] # a* - [ 0.067558740429070, 0.267138558738429, 0.012483178159906 ] # b* - [ -0.000014327183570, 0.000000000000000, 0.110031556846501 ] # c*unit_cell: lattice: - [ 14.801577630000001, 0.000000000000000, 0.001927310000000 ] # a - [ 0.000000000000000, 3.743375740000000, 0.000000000000000 ] # b - [ -1.679252170000000, 0.000000000000000, 9.088083180000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.626591810000000, 0.500000000000000, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.790123410000000, 0.000000000000000, 0.379149090000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.827770690000000, 0.000000000000000, 0.035706680000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.709876590000000, 0.500000000000000, 0.620850910000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.672229310000000, 0.500000000000000, 0.964293320000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.873408190000000, 0.000000000000000, 0.722204170000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.969517060000000, 0.500000000000000, 0.340444200000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.530482940000000, 0.000000000000000, 0.659555800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.126591810000000, 0.000000000000000, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.290123410000000, 0.500000000000000, 0.379149090000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 12 coordinates: [ 0.327770690000000, 0.500000000000000, 0.035706680000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 13 coordinates: [ 0.209876590000000, 0.000000000000000, 0.620850910000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 14 coordinates: [ 0.172229310000000, 0.000000000000000, 0.964293320000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.373408190000000, 0.500000000000000, 0.722204170000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 16 coordinates: [ 0.469517060000000, 0.000000000000000, 0.340444200000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 18 coordinates: [ 0.030482940000000, 0.500000000000000, 0.659555800000000 ] mass: 40.078000 reduced_to: 9 - symbol: N # 19 coordinates: [ 0.858691700000000, 0.500000000000000, 0.512514770000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.530634440000000, 0.500000000000000, 0.811627990000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.969365560000000, 0.000000000000000, 0.188372010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.818102500000000, 0.500000000000000, 0.870090580000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.641308300000000, 0.000000000000000, 0.487485230000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.681897500000000, 0.000000000000000, 0.129909420000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.358691700000000, 0.000000000000000, 0.512514770000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 26 coordinates: [ 0.030634440000000, 0.000000000000000, 0.811627990000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 27 coordinates: [ 0.469365560000000, 0.500000000000000, 0.188372010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 28 coordinates: [ 0.318102500000000, 0.000000000000000, 0.870090580000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 29 coordinates: [ 0.141308300000000, 0.500000000000000, 0.487485230000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 30 coordinates: [ 0.181897500000000, 0.500000000000000, 0.129909420000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 14.801577630000001, 0.000000000000000, 0.001927310000000 ] # a - [ 0.000000000000000, 11.230127220000000, 0.000000000000000 ] # b - [ -1.679252170000000, 0.000000000000000, 9.088083180000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.626591810000000, 0.166666666666667, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.626591810000000, 0.500000000000000, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.626591810000000, 0.833333333333333, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.790123410000000, 0.000000000000000, 0.379149090000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.790123410000000, 0.333333333333333, 0.379149090000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 6 coordinates: [ 0.790123410000000, 0.666666666666667, 0.379149090000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.827770690000000, 0.000000000000000, 0.035706680000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.827770690000000, 0.333333333333333, 0.035706680000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.827770690000000, 0.666666666666667, 0.035706680000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.709876590000000, 0.166666666666667, 0.620850910000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.709876590000000, 0.500000000000000, 0.620850910000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.709876590000000, 0.833333333333333, 0.620850910000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.672229310000000, 0.166666666666667, 0.964293320000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.672229310000000, 0.500000000000000, 0.964293320000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.672229310000000, 0.833333333333333, 0.964293320000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.873408190000000, 0.000000000000000, 0.722204170000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.873408190000000, 0.333333333333333, 0.722204170000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.873408190000000, 0.666666666666667, 0.722204170000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 19 coordinates: [ 0.969517060000000, 0.166666666666667, 0.340444200000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.969517060000000, 0.500000000000000, 0.340444200000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.969517060000000, 0.833333333333333, 0.340444200000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 25 coordinates: [ 0.530482940000000, 0.000000000000000, 0.659555800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.530482940000000, 0.333333333333333, 0.659555800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.530482940000000, 0.666666666666667, 0.659555800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.126591810000000, 0.000000000000000, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 29 coordinates: [ 0.126591810000000, 0.333333333333333, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 30 coordinates: [ 0.126591810000000, 0.666666666666667, 0.277795830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 31 coordinates: [ 0.290123410000000, 0.166666666666667, 0.379149090000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 32 coordinates: [ 0.290123410000000, 0.500000000000000, 0.379149090000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 33 coordinates: [ 0.290123410000000, 0.833333333333333, 0.379149090000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 34 coordinates: [ 0.327770690000000, 0.166666666666667, 0.035706680000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 35 coordinates: [ 0.327770690000000, 0.500000000000000, 0.035706680000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 36 coordinates: [ 0.327770690000000, 0.833333333333333, 0.035706680000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 37 coordinates: [ 0.209876590000000, 0.000000000000000, 0.620850910000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 38 coordinates: [ 0.209876590000000, 0.333333333333333, 0.620850910000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 39 coordinates: [ 0.209876590000000, 0.666666666666667, 0.620850910000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 40 coordinates: [ 0.172229310000000, 0.000000000000000, 0.964293320000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 41 coordinates: [ 0.172229310000000, 0.333333333333333, 0.964293320000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 42 coordinates: [ 0.172229310000000, 0.666666666666667, 0.964293320000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 43 coordinates: [ 0.373408190000000, 0.166666666666667, 0.722204170000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 44 coordinates: [ 0.373408190000000, 0.500000000000000, 0.722204170000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 45 coordinates: [ 0.373408190000000, 0.833333333333333, 0.722204170000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 46 coordinates: [ 0.469517060000000, 0.000000000000000, 0.340444200000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 47 coordinates: [ 0.469517060000000, 0.333333333333333, 0.340444200000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 48 coordinates: [ 0.469517060000000, 0.666666666666667, 0.340444200000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 49 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 51 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 52 coordinates: [ 0.030482940000000, 0.166666666666667, 0.659555800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 53 coordinates: [ 0.030482940000000, 0.500000000000000, 0.659555800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 54 coordinates: [ 0.030482940000000, 0.833333333333333, 0.659555800000000 ] mass: 40.078000 reduced_to: 25 - symbol: N # 55 coordinates: [ 0.858691700000000, 0.166666666666667, 0.512514770000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.858691700000000, 0.500000000000000, 0.512514770000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.858691700000000, 0.833333333333333, 0.512514770000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.530634440000000, 0.166666666666667, 0.811627990000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.530634440000000, 0.500000000000000, 0.811627990000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 60 coordinates: [ 0.530634440000000, 0.833333333333333, 0.811627990000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 61 coordinates: [ 0.969365560000000, 0.000000000000000, 0.188372010000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.969365560000000, 0.333333333333333, 0.188372010000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.969365560000000, 0.666666666666667, 0.188372010000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.818102500000000, 0.166666666666667, 0.870090580000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.818102500000000, 0.500000000000000, 0.870090580000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 66 coordinates: [ 0.818102500000000, 0.833333333333333, 0.870090580000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 67 coordinates: [ 0.641308300000000, 0.000000000000000, 0.487485230000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.641308300000000, 0.333333333333333, 0.487485230000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 69 coordinates: [ 0.641308300000000, 0.666666666666667, 0.487485230000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 70 coordinates: [ 0.681897500000000, 0.000000000000000, 0.129909420000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 71 coordinates: [ 0.681897500000000, 0.333333333333333, 0.129909420000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 72 coordinates: [ 0.681897500000000, 0.666666666666667, 0.129909420000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 73 coordinates: [ 0.358691700000000, 0.000000000000000, 0.512514770000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 74 coordinates: [ 0.358691700000000, 0.333333333333333, 0.512514770000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 75 coordinates: [ 0.358691700000000, 0.666666666666667, 0.512514770000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 76 coordinates: [ 0.030634440000000, 0.000000000000000, 0.811627990000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 77 coordinates: [ 0.030634440000000, 0.333333333333333, 0.811627990000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 78 coordinates: [ 0.030634440000000, 0.666666666666667, 0.811627990000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 79 coordinates: [ 0.469365560000000, 0.166666666666667, 0.188372010000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 80 coordinates: [ 0.469365560000000, 0.500000000000000, 0.188372010000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 81 coordinates: [ 0.469365560000000, 0.833333333333333, 0.188372010000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 82 coordinates: [ 0.318102500000000, 0.000000000000000, 0.870090580000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 83 coordinates: [ 0.318102500000000, 0.333333333333333, 0.870090580000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 84 coordinates: [ 0.318102500000000, 0.666666666666667, 0.870090580000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 85 coordinates: [ 0.141308300000000, 0.166666666666667, 0.487485230000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 86 coordinates: [ 0.141308300000000, 0.500000000000000, 0.487485230000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 87 coordinates: [ 0.141308300000000, 0.833333333333333, 0.487485230000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 88 coordinates: [ 0.181897500000000, 0.166666666666667, 0.129909420000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 89 coordinates: [ 0.181897500000000, 0.500000000000000, 0.129909420000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 90 coordinates: [ 0.181897500000000, 0.833333333333333, 0.129909420000000 ] mass: 14.006700 reduced_to: 70born_effective_charge:- # 1 (Ca) - [ 1.933447600000000, 0.000000000000000, 0.169909710000000 ] - [ -0.000000000000000, 2.324833800000000, 0.000000000000000 ] - [ 0.185875860000000, -0.000000000000000, 2.114318850000000 ]- # 2 (Ca) - [ 2.178074820000000, -0.000000000000000, 0.034977010000000 ] - [ 0.000000000000000, 1.798057520000000, 0.000000000000000 ] - [ -0.097879400000000, 0.000000000000000, 1.817601340000000 ]- # 3 (Ca) - [ 1.954174000000000, -0.000000000000000, 0.012095450000000 ] - [ 0.000000000000000, 1.926882840000000, 0.000000000000000 ] - [ -0.052801630000000, 0.000000000000000, 1.723950790000000 ]- # 4 (Ca) - [ 2.178074820000000, -0.000000000000000, 0.034977010000000 ] - [ 0.000000000000000, 1.798057520000000, 0.000000000000000 ] - [ -0.097879400000000, 0.000000000000000, 1.817601340000000 ]- # 5 (Ca) - [ 1.954174000000000, -0.000000000000000, 0.012095450000000 ] - [ 0.000000000000000, 1.926882840000000, 0.000000000000000 ] - [ -0.052801630000000, 0.000000000000000, 1.723950790000000 ]- # 6 (Ca) - [ 1.933447600000000, 0.000000000000000, 0.169909710000000 ] - [ -0.000000000000000, 2.324833800000000, 0.000000000000000 ] - [ 0.185875860000000, -0.000000000000000, 2.114318850000000 ]- # 7 (Ca) - [ 2.040109280000000, -0.000000000000000, -0.205361040000000 ] - [ 0.000000000000000, 2.001596140000000, -0.000000000000000 ] - [ -0.043097350000000, 0.000000000000000, 1.977728780000000 ]- # 8 (Ca) - [ 2.165552560000000, 0.000000000000000, 0.072838470000000 ] - [ -0.000000000000000, 2.335333900000000, 0.000000000000000 ] - [ 0.186750420000000, -0.000000000000000, 2.343667870000000 ]- # 9 (Ca) - [ 2.040109280000000, -0.000000000000000, -0.205361040000000 ] - [ 0.000000000000000, 2.001596140000000, -0.000000000000000 ] - [ -0.043097350000000, 0.000000000000000, 1.977728780000000 ]- # 10 (N) - [ -3.115725630000000, 0.000000000000000, 0.069429130000000 ] - [ -0.000000000000000, -2.985724430000000, 0.000000000000000 ] - [ 0.008338310000000, -0.000000000000000, -2.837508770000000 ]- # 11 (N) - [ -3.236271100000000, 0.000000000000000, -0.244604670000000 ] - [ -0.000000000000000, -3.057743530000001, -0.000000000000000 ] - [ -0.296117930000000, 0.000000000000000, -2.947754650000000 ]- # 12 (N) - [ -3.236271100000000, 0.000000000000000, -0.244604670000000 ] - [ -0.000000000000000, -3.057743530000001, -0.000000000000000 ] - 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