ipd's picture
add pos-egnn
281b9be
27
Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3
C 0.32656990 -1.01286015 0.72107275
C -0.19461567 0.25830309 0.83413890
C 0.79249430 -1.60244652 1.90438013
H 0.43514812 -1.59784402 -0.17897327
C -0.06984110 0.97877174 2.04804512
O -0.82551374 0.94764149 -0.23208227
N -0.29006580 2.37382353 1.86234713
N 0.38837699 0.47664821 3.17063941
H -0.98416331 2.63164516 1.17783211
H -0.35613357 2.91935548 2.65951281
C 0.72925588 -0.88036074 3.09652633
H 0.89111308 -1.33212550 4.04892841
H 1.21249480 -2.61699312 1.95761271
C -1.55059042 0.13992010 -1.19894310
C -2.93143480 -0.31868852 -0.84882155
H -0.88027102 -0.72270141 -1.50495635
H -1.71075243 0.76854244 -2.05655313
C -3.36709795 -1.63868610 -0.72393961
C -3.88193920 0.73797993 -0.59066374
C -4.66143774 -1.92714685 -0.27081530
H -2.71536973 -2.46157596 -0.92494411
C -5.57704224 -0.87827710 -0.11327951
H -4.95294558 -2.96156288 -0.08227495
C -5.17381471 0.43421272 -0.29908870
H -6.59525001 -1.10219470 0.20624618
H -5.92759350 1.19353463 -0.20195647
H -3.44855719 1.74786696 -0.56747187