# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e9bcad3-296e-4d91-8951-ae4a60d639a1/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 Li4Ca3(SiN3)2 / C2/m (12) / materials id 567219](https://mdr.nims.go.jp/datasets/60879d26-f8cf-40dd-aa91-24adf2b3c387) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.874078730000000, -4.836724890000000, -0.003156875000000 ] # a - [ 2.874078730000000, 4.836724890000000, -0.003156875000000 ] # b - [ -0.056798070000000, 0.000000000000000, 5.937343280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.035396670000000, 0.685326630000000, 0.126141700000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.685326630000000, 0.035396670000000, 0.126141700000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.964603330000000, 0.314673370000000, 0.873858300000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.314673370000000, 0.964603330000000, 0.873858300000000 ] mass: 6.941000 - symbol: Ca # 5 coordinates: [ 0.315034560000000, 0.684965440000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.684965440000000, 0.315034560000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Si # 8 coordinates: [ 0.880857070000000, 0.880857070000000, 0.669377660000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.119142930000000, 0.119142930000000, 0.330622340000000 ] mass: 28.085500 - symbol: N # 10 coordinates: [ 0.366204490000000, 0.066186370000000, 0.209189240000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.804988290000000, 0.804988290000000, 0.366000620000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.195011710000000, 0.195011710000000, 0.633999380000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.633795510000000, 0.933813630000000, 0.790810760000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.933813630000000, 0.633795510000000, 0.790810760000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.066186370000000, 0.366204490000000, 0.209189240000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.173970618339403, -0.103375736964853, 0.001664245251183 ] # a* - [ 0.173970618339403, 0.103375736964853, 0.001664245251183 ] # b* - [ 0.000184999744792, 0.000000000000000, 0.168427267966297 ] # c*unit_cell: lattice: - [ 5.748157460000000, 0.000000000000000, -0.006313750000000 ] # a - [ 0.000000000000000, 9.673449780000000, 0.000000000000000 ] # b - [ -0.056798070000000, 0.000000000000000, 5.937343280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.360361650000000, 0.324964980000000, 0.126141700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.360361650000000, 0.675035020000000, 0.126141700000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.639638350000000, 0.675035020000000, 0.873858300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.639638350000000, 0.324964980000000, 0.873858300000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.860361650000000, 0.824964980000000, 0.126141700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.860361650000000, 0.175035020000000, 0.126141700000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.139638350000000, 0.175035020000000, 0.873858300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.139638350000000, 0.824964980000000, 0.873858300000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.184965440000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.815034560000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.684965440000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.315034560000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Si # 15 coordinates: [ 0.880857070000000, 0.000000000000000, 0.669377660000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.119142930000000, 0.000000000000000, 0.330622340000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.380857070000000, 0.500000000000000, 0.669377660000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 18 coordinates: [ 0.619142930000000, 0.500000000000000, 0.330622340000000 ] mass: 28.085500 reduced_to: 16 - symbol: N # 19 coordinates: [ 0.216195430000000, 0.849990940000000, 0.209189240000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.804988290000000, 0.000000000000000, 0.366000620000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.195011710000000, 0.000000000000000, 0.633999380000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.783804570000000, 0.150009060000000, 0.790810760000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.783804570000000, 0.849990940000000, 0.790810760000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.216195430000000, 0.150009060000000, 0.209189240000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.716195430000000, 0.349990940000000, 0.209189240000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 26 coordinates: [ 0.304988290000000, 0.500000000000000, 0.366000620000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 27 coordinates: [ 0.695011710000000, 0.500000000000000, 0.633999380000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 28 coordinates: [ 0.283804570000000, 0.650009060000000, 0.790810760000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 29 coordinates: [ 0.283804570000000, 0.349990940000000, 0.790810760000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 30 coordinates: [ 0.716195430000000, 0.650009060000000, 0.209189240000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 11.496314920000000, 0.000000000000000, -0.012627500000000 ] # a - [ 0.000000000000000, 9.673449780000000, 0.000000000000000 ] # b - [ -0.113596140000000, 0.000000000000000, 11.874686560000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.180180825000000, 0.324964980000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.680180825000000, 0.324964980000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.180180825000000, 0.324964980000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.680180825000000, 0.324964980000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.180180825000000, 0.675035020000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.680180825000000, 0.675035020000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.180180825000000, 0.675035020000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.680180825000000, 0.675035020000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.319819175000000, 0.675035020000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.819819175000000, 0.675035020000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.319819175000000, 0.675035020000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.819819175000000, 0.675035020000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.319819175000000, 0.324964980000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.819819175000000, 0.324964980000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.319819175000000, 0.324964980000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.819819175000000, 0.324964980000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.430180825000000, 0.824964980000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.930180825000000, 0.824964980000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.430180825000000, 0.824964980000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.930180825000000, 0.824964980000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.430180825000000, 0.175035020000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.930180825000000, 0.175035020000000, 0.063070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.430180825000000, 0.175035020000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.930180825000000, 0.175035020000000, 0.563070850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.069819175000000, 0.175035020000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.569819175000000, 0.175035020000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.069819175000000, 0.175035020000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.569819175000000, 0.175035020000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.069819175000000, 0.824964980000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.569819175000000, 0.824964980000000, 0.436929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.069819175000000, 0.824964980000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.569819175000000, 0.824964980000000, 0.936929150000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ca # 33 coordinates: [ 0.250000000000000, 0.184965440000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.750000000000000, 0.184965440000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.250000000000000, 0.184965440000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.750000000000000, 0.184965440000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.250000000000000, 0.815034560000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.750000000000000, 0.815034560000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.250000000000000, 0.815034560000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.750000000000000, 0.815034560000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.000000000000000, 0.684965440000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 46 coordinates: [ 0.500000000000000, 0.684965440000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 47 coordinates: [ 0.000000000000000, 0.684965440000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 48 coordinates: [ 0.500000000000000, 0.684965440000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 49 coordinates: [ 0.000000000000000, 0.315034560000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 50 coordinates: [ 0.500000000000000, 0.315034560000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 51 coordinates: [ 0.000000000000000, 0.315034560000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 52 coordinates: [ 0.500000000000000, 0.315034560000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Si # 57 coordinates: [ 0.440428535000000, 0.000000000000000, 0.334688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.940428535000000, 0.000000000000000, 0.334688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.440428535000000, 0.000000000000000, 0.834688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.940428535000000, 0.000000000000000, 0.834688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.059571465000000, 0.000000000000000, 0.165311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.559571465000000, 0.000000000000000, 0.165311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.059571465000000, 0.000000000000000, 0.665311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.559571465000000, 0.000000000000000, 0.665311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.190428535000000, 0.500000000000000, 0.334688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 66 coordinates: [ 0.690428535000000, 0.500000000000000, 0.334688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 67 coordinates: [ 0.190428535000000, 0.500000000000000, 0.834688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 68 coordinates: [ 0.690428535000000, 0.500000000000000, 0.834688830000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 69 coordinates: [ 0.309571465000000, 0.500000000000000, 0.165311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 70 coordinates: [ 0.809571465000000, 0.500000000000000, 0.165311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 71 coordinates: [ 0.309571465000000, 0.500000000000000, 0.665311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 72 coordinates: [ 0.809571465000000, 0.500000000000000, 0.665311170000000 ] mass: 28.085500 reduced_to: 61 - symbol: N # 73 coordinates: [ 0.108097715000000, 0.849990940000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.608097715000000, 0.849990940000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.108097715000000, 0.849990940000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.608097715000000, 0.849990940000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.402494145000000, 0.000000000000000, 0.183000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.902494145000000, 0.000000000000000, 0.183000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.402494145000000, 0.000000000000000, 0.683000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.902494145000000, 0.000000000000000, 0.683000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.097505855000000, 0.000000000000000, 0.316999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.597505855000000, 0.000000000000000, 0.316999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.097505855000000, 0.000000000000000, 0.816999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.597505855000000, 0.000000000000000, 0.816999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.391902285000000, 0.150009060000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.891902285000000, 0.150009060000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.391902285000000, 0.150009060000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.891902285000000, 0.150009060000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.391902285000000, 0.849990940000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.891902285000000, 0.849990940000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.391902285000000, 0.849990940000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.891902285000000, 0.849990940000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.108097715000000, 0.150009060000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.608097715000000, 0.150009060000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.108097715000000, 0.150009060000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.608097715000000, 0.150009060000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 97 coordinates: [ 0.358097715000000, 0.349990940000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 98 coordinates: [ 0.858097715000000, 0.349990940000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 99 coordinates: [ 0.358097715000000, 0.349990940000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 100 coordinates: [ 0.858097715000000, 0.349990940000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 101 coordinates: [ 0.152494145000000, 0.500000000000000, 0.183000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 102 coordinates: [ 0.652494145000000, 0.500000000000000, 0.183000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 103 coordinates: [ 0.152494145000000, 0.500000000000000, 0.683000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 104 coordinates: [ 0.652494145000000, 0.500000000000000, 0.683000310000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 105 coordinates: [ 0.347505855000000, 0.500000000000000, 0.316999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 106 coordinates: [ 0.847505855000000, 0.500000000000000, 0.316999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 107 coordinates: [ 0.347505855000000, 0.500000000000000, 0.816999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 108 coordinates: [ 0.847505855000000, 0.500000000000000, 0.816999690000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 109 coordinates: [ 0.141902285000000, 0.650009060000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 110 coordinates: [ 0.641902285000000, 0.650009060000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 111 coordinates: [ 0.141902285000000, 0.650009060000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 112 coordinates: [ 0.641902285000000, 0.650009060000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 113 coordinates: [ 0.141902285000000, 0.349990940000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 114 coordinates: [ 0.641902285000000, 0.349990940000000, 0.395405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 115 coordinates: [ 0.141902285000000, 0.349990940000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 116 coordinates: [ 0.641902285000000, 0.349990940000000, 0.895405380000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 117 coordinates: [ 0.358097715000000, 0.650009060000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 118 coordinates: [ 0.858097715000000, 0.650009060000000, 0.104594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 119 coordinates: [ 0.358097715000000, 0.650009060000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 120 coordinates: [ 0.858097715000000, 0.650009060000000, 0.604594620000000 ] mass: 14.006700 reduced_to: 93born_effective_charge:- # 1 (Li) - 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