103 
P3HT cryst-C optimized by PBE-D3paw900, SG=Pcam, nm=4
  S         2.63568751    -1.00086398    -1.85391689
  C         1.42886251     0.25004398    -1.85391689
  C         3.94892754     0.13591898    -1.85391689
  C         2.03156751     1.51667898    -1.85391689
  C         3.43859751     1.43386898    -1.85391689
  H         4.09153754     2.30433898    -1.85391689
  C         1.25886751     2.80424898    -1.85391689
  C         2.10194751     4.07737898    -1.85391689
  H         0.58699751     2.81741898    -0.97689939
  H         0.58699751     2.81741898    -2.73093439
  C         1.25073751     5.34477898    -1.85391689
  H         2.76495251     4.08403898    -2.73367439
  H         2.76495251     4.08403898    -0.97415939
  C         2.07424251     6.63062898    -1.85391689
  H         0.58321751     5.33789898    -0.97495439
  H         0.58321751     5.33789898    -2.73287939
  C         1.22107251     7.89735898    -1.85391689
  H         2.74010251     6.63892898    -2.73288939
  H         2.74010251     6.63892898    -0.97494439
  C         2.04621251     9.18031898    -1.85391689
  H         0.55326251     7.88343898    -0.97665439
  H         0.55326251     7.88343898    -2.73117939
  H         1.40899751    10.07577898    -1.85391689
  H         2.69512251     9.23443898    -2.73877689
  H         2.69512251     9.23443898    -0.96905689
  S         6.53452254     1.00086398    -1.85391689
  C         5.32769754    -0.25004398    -1.85391689
  C         7.84776257    -0.13591898    -1.85391689
  C         5.93040254    -1.51667898    -1.85391689
  C         7.33743254    -1.43386898    -1.85391689
  H         7.99037257    -2.30433898    -1.85391689
  C         5.15770254    -2.80424898    -1.85391689
  C         6.00078254    -4.07737898    -1.85391689
  H         4.48583254    -2.81741898    -2.73093439
  H         4.48583254    -2.81741898    -0.97689939
  C         5.14957254    -5.34477898    -1.85391689
  H         6.66378754    -4.08403898    -0.97415939
  H         6.66378754    -4.08403898    -2.73367439
  C         5.97307754    -6.63062898    -1.85391689
  H         4.48205254    -5.33789898    -2.73287939
  H         4.48205254    -5.33789898    -0.97495439
  C         5.11990754    -7.89735898    -1.85391689
  H         6.63893754    -6.63892898    -0.97494439
  H         6.63893754    -6.63892898    -2.73288939
  C         5.94504754    -9.18031898    -1.85391689
  H         4.45209754    -7.88343898    -2.73117939
  H         4.45209754    -7.88343898    -0.97665439
  H         5.30783254   -10.07577898    -1.85391689
  H         6.59395754    -9.23443898    -0.96905689
  H         6.59395754    -9.23443898    -2.73877689
  S         1.26314751    -1.00086398     1.85391689
  C         2.46997251     0.25004398     1.85391689
  C        -0.05009251     0.13591898     1.85391689
  C         1.86726751     1.51667898     1.85391689
  C         0.46023751     1.43386898     1.85391689
  H        -0.19270251     2.30433898     1.85391689
  C         2.63996751     2.80424898     1.85391689
  C         1.79688751     4.07737898     1.85391689
  H         3.31183751     2.81741898     0.97689939
  H         3.31183751     2.81741898     2.73093439
  C         2.64809751     5.34477898     1.85391689
  H         1.13388251     4.08403898     2.73367439
  H         1.13388251     4.08403898     0.97415939
  C         1.82459251     6.63062898     1.85391689
  H         3.31561751     5.33789898     0.97495439
  H         3.31561751     5.33789898     2.73287939
  C         2.67776251     7.89735898     1.85391689
  H         1.15873251     6.63892898     2.73288939
  H         1.15873251     6.63892898     0.97494439
  C         1.85262251     9.18031898     1.85391689
  H         3.34557251     7.88343898     0.97665439
  H         3.34557251     7.88343898     2.73117939
  H         2.48983751    10.07577898     1.85391689
  H         1.20371251     9.23443898     2.73877689
  H         1.20371251     9.23443898     0.96905689
  S         5.16198254     1.00086398     1.85391689
  C         6.36880754    -0.25004398     1.85391689
  C         3.84874251    -0.13591898     1.85391689
  C         5.76610254    -1.51667898     1.85391689
  C         4.35907254    -1.43386898     1.85391689
  H         3.70613251    -2.30433898     1.85391689
  C         6.53880254    -2.80424898     1.85391689
  C         5.69572254    -4.07737898     1.85391689
  H         7.21067254    -2.81741898     2.73093439
  H         7.21067254    -2.81741898     0.97689939
  C         6.54693254    -5.34477898     1.85391689
  H         5.03271754    -4.08403898     0.97415939
  H         5.03271754    -4.08403898     2.73367439
  C         5.72342754    -6.63062898     1.85391689
  H         7.21445254    -5.33789898     2.73287939
  H         7.21445254    -5.33789898     0.97495439
  C         6.57659754    -7.89735898     1.85391689
  H         5.05756754    -6.63892898     0.97494439
  H         5.05756754    -6.63892898     2.73288939
  C         5.75145754    -9.18031898     1.85391689
  H         7.24440754    -7.88343898     2.73117939
  H         7.24440754    -7.88343898     0.97665439
  H         6.38867254   -10.07577898     1.85391689
  H         5.10254754    -9.23443898     0.96905689
  H         5.10254754    -9.23443898     2.73877689
  Tv        7.79767006     0.00000000     0.00000000
  Tv        0.00000000    18.99459796     0.00000000
  Tv        0.00000000     0.00000000     7.41566756
