# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2af81bf0-fe77-49a8-9bf6-96330a98d858/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 CaMoN3 / C2/m (12) / materials id 989635](https://mdr.nims.go.jp/datasets/dd83ba99-e26c-4f05-a423-6da0ea242497) ## 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, 2 ]primitive_cell: lattice: - [ 6.094330470000000, -1.836412640000000, -0.011172400000000 ] # a - [ 6.094330470000000, 1.836412640000000, -0.011172400000000 ] # b - [ -1.626858380000000, 0.000000000000000, 6.125103630000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.375566540000000, 0.375566540000000, 0.668098470000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.624433460000000, 0.624433460000000, 0.331901530000000 ] mass: 40.078000 - symbol: Mo # 3 coordinates: [ 0.150879670000000, 0.150879670000000, 0.857452890000000 ] mass: 95.960000 - symbol: Mo # 4 coordinates: [ 0.849120330000000, 0.849120330000000, 0.142547110000000 ] mass: 95.960000 - symbol: N # 5 coordinates: [ 0.678024530000000, 0.678024530000000, 0.985360460000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.842671070000000, 0.842671070000000, 0.417002920000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.003380640000000, 0.003380640000000, 0.108796140000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.996619360000000, 0.996619360000000, 0.891203860000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.321975470000000, 0.321975470000000, 0.014639540000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.157328930000000, 0.157328930000000, 0.582997080000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.082083434858043, -0.272269962158396, 0.021801773802477 ] # a* - [ 0.082083434858043, 0.272269962158396, 0.021801773802477 ] # b* - [ 0.000299446025082, 0.000000000000000, 0.163342078226236 ] # c*unit_cell: lattice: - [ 12.188660940000000, 0.000000000000000, -0.022344800000000 ] # a - [ 0.000000000000000, 3.672825280000000, 0.000000000000000 ] # b - [ -1.626858380000000, 0.000000000000000, 6.125103630000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.875566540000000, 0.500000000000000, 0.668098470000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.624433460000000, 0.000000000000000, 0.331901530000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.375566540000000, 0.000000000000000, 0.668098470000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.124433460000000, 0.500000000000000, 0.331901530000000 ] mass: 40.078000 reduced_to: 2 - symbol: Mo # 5 coordinates: [ 0.650879670000000, 0.500000000000000, 0.857452890000000 ] mass: 95.960000 reduced_to: 5 - symbol: Mo # 6 coordinates: [ 0.849120330000000, 0.000000000000000, 0.142547110000000 ] mass: 95.960000 reduced_to: 6 - symbol: Mo # 7 coordinates: [ 0.150879670000000, 0.000000000000000, 0.857452890000000 ] mass: 95.960000 reduced_to: 5 - symbol: Mo # 8 coordinates: [ 0.349120330000000, 0.500000000000000, 0.142547110000000 ] mass: 95.960000 reduced_to: 6 - symbol: N # 9 coordinates: [ 0.678024530000000, 0.000000000000000, 0.985360460000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.842671070000000, 0.000000000000000, 0.417002920000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.503380640000000, 0.500000000000000, 0.108796140000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.996619360000000, 0.000000000000000, 0.891203860000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.821975470000000, 0.500000000000000, 0.014639540000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.657328930000000, 0.500000000000000, 0.582997080000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.178024530000000, 0.500000000000000, 0.985360460000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.342671070000000, 0.500000000000000, 0.417002920000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.003380640000000, 0.000000000000000, 0.108796140000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.496619360000000, 0.500000000000000, 0.891203860000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.321975470000000, 0.000000000000000, 0.014639540000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.157328930000000, 0.000000000000000, 0.582997080000000 ] mass: 14.006700 reduced_to: 14supercell: lattice: - [ 12.188660940000000, 0.000000000000000, -0.022344800000000 ] # a - [ 0.000000000000000, 11.018475840000001, 0.000000000000000 ] # b - [ -3.253716760000000, 0.000000000000000, 12.250207260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.875566540000000, 0.166666666666667, 0.334049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.875566540000000, 0.500000000000000, 0.334049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.875566540000000, 0.833333333333333, 0.334049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.875566540000000, 0.166666666666667, 0.834049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.875566540000000, 0.500000000000000, 0.834049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.875566540000000, 0.833333333333333, 0.834049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.624433460000000, 0.000000000000000, 0.165950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.624433460000000, 0.333333333333333, 0.165950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.624433460000000, 0.666666666666667, 0.165950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.624433460000000, 0.000000000000000, 0.665950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 11 coordinates: [ 0.624433460000000, 0.333333333333333, 0.665950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 12 coordinates: [ 0.624433460000000, 0.666666666666667, 0.665950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 13 coordinates: [ 0.375566540000000, 0.000000000000000, 0.334049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.375566540000000, 0.333333333333333, 0.334049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.375566540000000, 0.666666666666667, 0.334049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.375566540000000, 0.000000000000000, 0.834049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.375566540000000, 0.333333333333333, 0.834049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.375566540000000, 0.666666666666667, 0.834049235000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.124433460000000, 0.166666666666667, 0.165950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 20 coordinates: [ 0.124433460000000, 0.500000000000000, 0.165950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 21 coordinates: [ 0.124433460000000, 0.833333333333333, 0.165950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 22 coordinates: [ 0.124433460000000, 0.166666666666667, 0.665950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 23 coordinates: [ 0.124433460000000, 0.500000000000000, 0.665950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 24 coordinates: [ 0.124433460000000, 0.833333333333333, 0.665950765000000 ] mass: 40.078000 reduced_to: 7 - symbol: Mo # 25 coordinates: [ 0.650879670000000, 0.166666666666667, 0.428726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 26 coordinates: [ 0.650879670000000, 0.500000000000000, 0.428726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 27 coordinates: [ 0.650879670000000, 0.833333333333333, 0.428726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 28 coordinates: [ 0.650879670000000, 0.166666666666667, 0.928726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 29 coordinates: [ 0.650879670000000, 0.500000000000000, 0.928726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 30 coordinates: [ 0.650879670000000, 0.833333333333333, 0.928726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 31 coordinates: [ 0.849120330000000, 0.000000000000000, 0.071273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 32 coordinates: [ 0.849120330000000, 0.333333333333333, 0.071273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 33 coordinates: [ 0.849120330000000, 0.666666666666667, 0.071273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 34 coordinates: [ 0.849120330000000, 0.000000000000000, 0.571273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 35 coordinates: [ 0.849120330000000, 0.333333333333333, 0.571273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 36 coordinates: [ 0.849120330000000, 0.666666666666667, 0.571273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 37 coordinates: [ 0.150879670000000, 0.000000000000000, 0.428726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 38 coordinates: [ 0.150879670000000, 0.333333333333333, 0.428726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 39 coordinates: [ 0.150879670000000, 0.666666666666667, 0.428726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 40 coordinates: [ 0.150879670000000, 0.000000000000000, 0.928726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 41 coordinates: [ 0.150879670000000, 0.333333333333333, 0.928726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 42 coordinates: [ 0.150879670000000, 0.666666666666667, 0.928726445000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 43 coordinates: [ 0.349120330000000, 0.166666666666667, 0.071273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 44 coordinates: [ 0.349120330000000, 0.500000000000000, 0.071273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 45 coordinates: [ 0.349120330000000, 0.833333333333333, 0.071273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 46 coordinates: [ 0.349120330000000, 0.166666666666667, 0.571273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 47 coordinates: [ 0.349120330000000, 0.500000000000000, 0.571273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 48 coordinates: [ 0.349120330000000, 0.833333333333333, 0.571273555000000 ] mass: 95.960000 reduced_to: 31 - symbol: N # 49 coordinates: [ 0.678024530000000, 0.000000000000000, 0.492680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.678024530000000, 0.333333333333333, 0.492680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.678024530000000, 0.666666666666667, 0.492680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.678024530000000, 0.000000000000000, 0.992680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.678024530000000, 0.333333333333333, 0.992680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.678024530000000, 0.666666666666667, 0.992680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.842671070000000, 0.000000000000000, 0.208501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.842671070000000, 0.333333333333333, 0.208501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.842671070000000, 0.666666666666667, 0.208501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.842671070000000, 0.000000000000000, 0.708501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.842671070000000, 0.333333333333333, 0.708501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.842671070000000, 0.666666666666667, 0.708501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.503380640000000, 0.166666666666667, 0.054398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.503380640000000, 0.500000000000000, 0.054398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.503380640000000, 0.833333333333333, 0.054398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.503380640000000, 0.166666666666667, 0.554398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.503380640000000, 0.500000000000000, 0.554398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.503380640000000, 0.833333333333333, 0.554398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.996619360000000, 0.000000000000000, 0.445601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.996619360000000, 0.333333333333333, 0.445601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 69 coordinates: [ 0.996619360000000, 0.666666666666667, 0.445601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 70 coordinates: [ 0.996619360000000, 0.000000000000000, 0.945601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 71 coordinates: [ 0.996619360000000, 0.333333333333333, 0.945601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 72 coordinates: [ 0.996619360000000, 0.666666666666667, 0.945601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 73 coordinates: [ 0.821975470000000, 0.166666666666667, 0.007319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.821975470000000, 0.500000000000000, 0.007319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.821975470000000, 0.833333333333333, 0.007319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.821975470000000, 0.166666666666667, 0.507319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.821975470000000, 0.500000000000000, 0.507319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.821975470000000, 0.833333333333333, 0.507319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.657328930000000, 0.166666666666667, 0.291498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 80 coordinates: [ 0.657328930000000, 0.500000000000000, 0.291498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 81 coordinates: [ 0.657328930000000, 0.833333333333333, 0.291498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 82 coordinates: [ 0.657328930000000, 0.166666666666667, 0.791498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 83 coordinates: [ 0.657328930000000, 0.500000000000000, 0.791498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 84 coordinates: [ 0.657328930000000, 0.833333333333333, 0.791498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 85 coordinates: [ 0.178024530000000, 0.166666666666667, 0.492680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 86 coordinates: [ 0.178024530000000, 0.500000000000000, 0.492680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 87 coordinates: [ 0.178024530000000, 0.833333333333333, 0.492680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 88 coordinates: [ 0.178024530000000, 0.166666666666667, 0.992680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 89 coordinates: [ 0.178024530000000, 0.500000000000000, 0.992680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 90 coordinates: [ 0.178024530000000, 0.833333333333333, 0.992680230000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 91 coordinates: [ 0.342671070000000, 0.166666666666667, 0.208501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 92 coordinates: [ 0.342671070000000, 0.500000000000000, 0.208501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 93 coordinates: [ 0.342671070000000, 0.833333333333333, 0.208501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 94 coordinates: [ 0.342671070000000, 0.166666666666667, 0.708501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 95 coordinates: [ 0.342671070000000, 0.500000000000000, 0.708501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 96 coordinates: [ 0.342671070000000, 0.833333333333333, 0.708501460000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 97 coordinates: [ 0.003380640000000, 0.000000000000000, 0.054398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 98 coordinates: [ 0.003380640000000, 0.333333333333333, 0.054398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 99 coordinates: [ 0.003380640000000, 0.666666666666667, 0.054398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 100 coordinates: [ 0.003380640000000, 0.000000000000000, 0.554398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 101 coordinates: [ 0.003380640000000, 0.333333333333333, 0.554398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 102 coordinates: [ 0.003380640000000, 0.666666666666667, 0.554398070000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 103 coordinates: [ 0.496619360000000, 0.166666666666667, 0.445601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 104 coordinates: [ 0.496619360000000, 0.500000000000000, 0.445601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 105 coordinates: [ 0.496619360000000, 0.833333333333333, 0.445601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 106 coordinates: [ 0.496619360000000, 0.166666666666667, 0.945601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 107 coordinates: [ 0.496619360000000, 0.500000000000000, 0.945601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 108 coordinates: [ 0.496619360000000, 0.833333333333333, 0.945601930000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 109 coordinates: [ 0.321975470000000, 0.000000000000000, 0.007319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 110 coordinates: [ 0.321975470000000, 0.333333333333333, 0.007319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 111 coordinates: [ 0.321975470000000, 0.666666666666667, 0.007319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 112 coordinates: [ 0.321975470000000, 0.000000000000000, 0.507319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 113 coordinates: [ 0.321975470000000, 0.333333333333333, 0.507319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 114 coordinates: [ 0.321975470000000, 0.666666666666667, 0.507319770000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 115 coordinates: [ 0.157328930000000, 0.000000000000000, 0.291498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 116 coordinates: [ 0.157328930000000, 0.333333333333333, 0.291498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 117 coordinates: [ 0.157328930000000, 0.666666666666667, 0.291498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 118 coordinates: [ 0.157328930000000, 0.000000000000000, 0.791498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 119 coordinates: [ 0.157328930000000, 0.333333333333333, 0.791498540000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 120 coordinates: [ 0.157328930000000, 0.666666666666667, 0.791498540000000 ] mass: 14.006700 reduced_to: 79born_effective_charge:- # 1 (Ca) - [ 2.354572190000000, -0.000000000000000, 0.038262320000000 ] - [ -0.000000000000000, 2.283238140000000, -0.000000000000000 ] - [ -0.212171030000000, -0.000000000000000, 3.155063370000000 ]- # 2 (Ca) - [ 2.354572190000000, -0.000000000000000, 0.038262320000000 ] - [ -0.000000000000000, 2.283238140000000, -0.000000000000000 ] - [ -0.212171030000000, -0.000000000000000, 3.155063370000000 ]- # 3 (Mo) - [ 6.689922480000001, -0.000000000000000, 1.034733530000000 ] - [ -0.000000000000000, 6.407173510000000, -0.000000000000000 ] - 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