adf:naphthalene_crystal
36 C -0.87388368 0.11073012 2.36589887 C 0.15273024 3.05568012 4.76889870 C 4.17013024 5.77916988 4.76889870 C 3.14351632 2.83421988 2.36589887 H -1.09410897 0.35103804 3.23705766 H 0.37295554 3.29598804 3.89773991 H 4.39035554 5.53886196 3.89773991 H 2.92329103 2.59391196 3.23705766 C -0.12579372 0.96653259 1.59034638 C -0.59535971 3.91148259 5.54445119 C 3.42204029 4.92336741 5.54445119 C 3.89160628 1.97841741 1.59034638 H 0.15997330 1.77874980 1.94280538 H -0.88112673 4.72369980 5.19199219 H 3.13627327 4.11115020 5.19199219 H 4.17737330 1.16620020 1.94280538 C 0.21357858 0.61726152 0.25185835 C -0.93473202 3.56221152 6.88293921 C 3.08266798 5.27263848 6.88293921 C 4.23097858 2.32768848 0.25185835 C -3.75675609 1.48307682 6.55901941 C 3.03560266 4.42802682 0.57577816 C 7.05300266 4.40682318 0.57577816 C 0.26064391 1.46187318 6.55901941 H -3.47488266 2.30353989 6.89435489 H 2.75372923 5.24848989 0.24044268 H 6.77112923 3.58636011 0.24044268 H 0.54251734 0.64141011 6.89435489 C 6.72508585 4.75845021 1.84862605 C 0.58856072 1.81350021 5.28617152 C -3.42883928 1.13144979 5.28617152 C 2.70768585 4.07639979 1.84862605 H 6.21662119 4.18477395 2.37588759 H 1.09702538 1.23982395 4.75890998 H -2.92037462 1.70512605 4.75890998 H 2.19922119 4.65007605 2.37588759 VEC1 8.03480000 0.00000000 0.00000000 VEC2 0.00000000 5.88990000 0.00000000 VEC3 -4.73855343 0.00000000 7.13479757
adf/naphthalene_crystal.txt · 最后更改: 2024/06/16 20:42 由 liu.jun