# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d42aebc2-067c-464f-8c9d-e521048f7081/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 Li3H3N2 / Pm (6) / materials id 977164](https://mdr.nims.go.jp/datasets/91c4317c-feda-428d-8c9c-e3f7289670cb) ## 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: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.666137690000000, 0.000000000000000, 0.024838730000000 ] # a - [ 0.000000000000000, 3.383880800000000, 0.000000000000000 ] # b - [ -0.127043840000000, 0.000000000000000, 5.111043840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.542715280000000, 0.000000000000000, 0.236140070000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.037653090000000, 0.500000000000000, 0.315384380000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.383965210000000, 0.000000000000000, 0.675388880000000 ] mass: 6.941000 - symbol: H # 4 coordinates: [ 0.958921590000000, 0.764358860000000, 0.913926480000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.702228540000000, 0.500000000000000, 0.628365800000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.958921590000000, 0.235641140000000, 0.913926480000000 ] mass: 1.007940 - symbol: N # 7 coordinates: [ 0.059263960000000, 0.000000000000000, 0.022038790000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.518330730000000, 0.500000000000000, 0.470827110000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.272720695228153, 0.000000000000000, 0.006778944860167 ] # a* - [ 0.000000000000000, 0.295518683755054, 0.000000000000000 ] # b* - [ -0.001325372257849, 0.000000000000000, 0.195621804648605 ] # c*unit_cell: lattice: - [ 3.666137690000000, 0.000000000000000, 0.024838730000000 ] # a - [ 0.000000000000000, 3.383880800000000, 0.000000000000000 ] # b - [ -0.127043840000000, 0.000000000000000, 5.111043840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.542715280000000, 0.000000000000000, 0.236140070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.037653090000000, 0.500000000000000, 0.315384380000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.383965210000000, 0.000000000000000, 0.675388880000000 ] mass: 6.941000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.958921590000000, 0.764358860000000, 0.913926480000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.702228540000000, 0.500000000000000, 0.628365800000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.958921590000000, 0.235641140000000, 0.913926480000000 ] mass: 1.007940 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.059263960000000, 0.000000000000000, 0.022038790000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.518330730000000, 0.500000000000000, 0.470827110000000 ] mass: 14.006700 reduced_to: 8supercell: lattice: - [ 10.998413070000000, 0.000000000000000, 0.074516190000000 ] # a - [ 0.000000000000000, 10.151642400000000, 0.000000000000000 ] # b - [ -0.254087680000000, 0.000000000000000, 10.222087680000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.180905093333333, 0.000000000000000, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.514238426666667, 0.000000000000000, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.847571760000000, 0.000000000000000, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.180905093333333, 0.333333333333333, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.514238426666667, 0.333333333333333, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.847571760000000, 0.333333333333333, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.180905093333333, 0.666666666666667, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.514238426666667, 0.666666666666667, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.847571760000000, 0.666666666666667, 0.118070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.180905093333333, 0.000000000000000, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.514238426666667, 0.000000000000000, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.847571760000000, 0.000000000000000, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.180905093333333, 0.333333333333333, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.514238426666667, 0.333333333333333, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.847571760000000, 0.333333333333333, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.180905093333333, 0.666666666666667, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.514238426666667, 0.666666666666667, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.847571760000000, 0.666666666666667, 0.618070035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.012551030000000, 0.166666666666667, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.345884363333333, 0.166666666666667, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.679217696666667, 0.166666666666667, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.012551030000000, 0.500000000000000, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.345884363333333, 0.500000000000000, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.679217696666667, 0.500000000000000, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.012551030000000, 0.833333333333333, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.345884363333333, 0.833333333333333, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.679217696666667, 0.833333333333333, 0.157692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.012551030000000, 0.166666666666667, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.345884363333333, 0.166666666666667, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.679217696666667, 0.166666666666667, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.012551030000000, 0.500000000000000, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.345884363333333, 0.500000000000000, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.679217696666667, 0.500000000000000, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.012551030000000, 0.833333333333333, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.345884363333333, 0.833333333333333, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.679217696666667, 0.833333333333333, 0.657692190000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 37 coordinates: [ 0.127988403333333, 0.000000000000000, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.461321736666667, 0.000000000000000, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.794655070000000, 0.000000000000000, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.127988403333333, 0.333333333333333, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.461321736666667, 0.333333333333333, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.794655070000000, 0.333333333333333, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.127988403333333, 0.666666666666667, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.461321736666667, 0.666666666666667, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.794655070000000, 0.666666666666667, 0.337694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.127988403333333, 0.000000000000000, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.461321736666667, 0.000000000000000, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.794655070000000, 0.000000000000000, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.127988403333333, 0.333333333333333, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.461321736666667, 0.333333333333333, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.794655070000000, 0.333333333333333, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.127988403333333, 0.666666666666667, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.461321736666667, 0.666666666666667, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.794655070000000, 0.666666666666667, 0.837694440000000 ] mass: 6.941000 reduced_to: 37 - symbol: H # 55 coordinates: [ 0.319640530000000, 0.254786286666667, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.652973863333333, 0.254786286666667, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.986307196666667, 0.254786286666667, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.319640530000000, 0.588119620000000, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.652973863333333, 0.588119620000000, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.986307196666667, 0.588119620000000, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.319640530000000, 0.921452953333333, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 62 coordinates: [ 0.652973863333333, 0.921452953333333, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 63 coordinates: [ 0.986307196666667, 0.921452953333333, 0.456963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 64 coordinates: [ 0.319640530000000, 0.254786286666667, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 65 coordinates: [ 0.652973863333333, 0.254786286666667, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 66 coordinates: [ 0.986307196666667, 0.254786286666667, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 67 coordinates: [ 0.319640530000000, 0.588119620000000, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 68 coordinates: [ 0.652973863333333, 0.588119620000000, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 69 coordinates: [ 0.986307196666667, 0.588119620000000, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 70 coordinates: [ 0.319640530000000, 0.921452953333333, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 71 coordinates: [ 0.652973863333333, 0.921452953333333, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 72 coordinates: [ 0.986307196666667, 0.921452953333333, 0.956963240000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 73 coordinates: [ 0.234076180000000, 0.166666666666667, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.567409513333333, 0.166666666666667, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.900742846666667, 0.166666666666667, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.234076180000000, 0.500000000000000, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.567409513333333, 0.500000000000000, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.900742846666667, 0.500000000000000, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.234076180000000, 0.833333333333333, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.567409513333333, 0.833333333333333, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.900742846666667, 0.833333333333333, 0.314182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 82 coordinates: [ 0.234076180000000, 0.166666666666667, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 83 coordinates: [ 0.567409513333333, 0.166666666666667, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 84 coordinates: [ 0.900742846666667, 0.166666666666667, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 85 coordinates: [ 0.234076180000000, 0.500000000000000, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 86 coordinates: [ 0.567409513333333, 0.500000000000000, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 87 coordinates: [ 0.900742846666667, 0.500000000000000, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 88 coordinates: [ 0.234076180000000, 0.833333333333333, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 89 coordinates: [ 0.567409513333333, 0.833333333333333, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 90 coordinates: [ 0.900742846666667, 0.833333333333333, 0.814182900000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 91 coordinates: [ 0.319640530000000, 0.078547046666667, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 92 coordinates: [ 0.652973863333333, 0.078547046666667, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 93 coordinates: [ 0.986307196666667, 0.078547046666667, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 94 coordinates: [ 0.319640530000000, 0.411880380000000, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 95 coordinates: [ 0.652973863333333, 0.411880380000000, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 96 coordinates: [ 0.986307196666667, 0.411880380000000, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 97 coordinates: [ 0.319640530000000, 0.745213713333333, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 98 coordinates: [ 0.652973863333333, 0.745213713333333, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 99 coordinates: [ 0.986307196666667, 0.745213713333333, 0.456963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 100 coordinates: [ 0.319640530000000, 0.078547046666667, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 101 coordinates: [ 0.652973863333333, 0.078547046666667, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 102 coordinates: [ 0.986307196666667, 0.078547046666667, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 103 coordinates: [ 0.319640530000000, 0.411880380000000, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 104 coordinates: [ 0.652973863333333, 0.411880380000000, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 105 coordinates: [ 0.986307196666667, 0.411880380000000, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 106 coordinates: [ 0.319640530000000, 0.745213713333333, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 107 coordinates: [ 0.652973863333333, 0.745213713333333, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 108 coordinates: [ 0.986307196666667, 0.745213713333333, 0.956963240000000 ] mass: 1.007940 reduced_to: 91 - symbol: N # 109 coordinates: [ 0.019754653333333, 0.000000000000000, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.353087986666667, 0.000000000000000, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.686421320000000, 0.000000000000000, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.019754653333333, 0.333333333333333, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.353087986666667, 0.333333333333333, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.686421320000000, 0.333333333333333, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.019754653333333, 0.666666666666667, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 116 coordinates: [ 0.353087986666667, 0.666666666666667, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 117 coordinates: [ 0.686421320000000, 0.666666666666667, 0.011019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 118 coordinates: [ 0.019754653333333, 0.000000000000000, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 119 coordinates: [ 0.353087986666667, 0.000000000000000, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 120 coordinates: [ 0.686421320000000, 0.000000000000000, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 121 coordinates: [ 0.019754653333333, 0.333333333333333, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 122 coordinates: [ 0.353087986666667, 0.333333333333333, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 123 coordinates: [ 0.686421320000000, 0.333333333333333, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 124 coordinates: [ 0.019754653333333, 0.666666666666667, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 125 coordinates: [ 0.353087986666667, 0.666666666666667, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 126 coordinates: [ 0.686421320000000, 0.666666666666667, 0.511019395000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 127 coordinates: [ 0.172776910000000, 0.166666666666667, 0.235413555000000 ] mass: 14.006700 reduced_to: 127 - symbol: N # 128 coordinates: [ 0.506110243333333, 0.166666666666667, 0.235413555000000 ] mass: 14.006700 reduced_to: 127 - symbol: N # 129 coordinates: [ 0.839443576666667, 0.166666666666667, 0.235413555000000 ] mass: 14.006700 reduced_to: 127 - symbol: N # 130 coordinates: [ 0.172776910000000, 0.500000000000000, 0.235413555000000 ] mass: 14.006700 reduced_to: 127 - symbol: N # 131 coordinates: [ 0.506110243333333, 0.500000000000000, 0.235413555000000 ] mass: 14.006700 reduced_to: 127 - 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