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Hello,</div>
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<br>
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I need to perform an AIMD calculation for an organic system. I found that Quantum ESPRESSO has a CPMD feature, but it requires running a BOMD calculation first and then switching to CPMD.</div>
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<br>
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The input file below is the BOMD calculation I am currently running. However, the calculation has been running for more than 15 days without completion.</div>
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<br>
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I would like to know if there is any issue with my input file or the way I am approaching this calculation. Additionally, could you please advise on possible ways to make the calculation faster?</div>
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<br>
</div>
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Thank you very much for your help.</div>
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<br>
</div>
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----</div>
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INPUT:</div>
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<br>
</div>
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&CONTROL</div>
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calculation = 'cp'</div>
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prefix = 'C_cpmd_cal'</div>
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outdir = './tmp/'</div>
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pseudo_dir = './'</div>
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restart_mode = 'from_scratch'</div>
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dt = 2.0 ! Time step (a.u.)</div>
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nstep = 1000 ! Simulation steps</div>
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iprint = 10 ! Output frequency</div>
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isave = 100 ! Trajectory save frequency</div>
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verbosity = 'high'</div>
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/</div>
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<br>
</div>
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&SYSTEM</div>
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ibrav = 0</div>
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nat = 170 ! Atoms in porphyrin dimer</div>
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ntyp = 3 ! C, H, N, [Metal]</div>
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ecutwfc = 80.0 ! Plane-wave cutoff (Ry)</div>
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ecutrho = 400.0</div>
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vdw_corr = 'DFT-D3'</div>
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nr1b = 240, nr2b = 240, nr3b = 240</div>
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/</div>
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<br>
</div>
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&ELECTRONS</div>
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electron_dynamics = 'cg'</div>
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emass = 400.0 ! Fake electron mass</div>
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/</div>
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<br>
</div>
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&IONS</div>
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ion_dynamics = 'verlet'</div>
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ion_temperature = 'nose'</div>
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tempw = 298 ! Target temperature (K)</div>
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nhpcl = 3</div>
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fnosep(1) = 0.01</div>
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fnosep(2) = 0.005</div>
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fnosep(3) = 0.0025</div>
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/</div>
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<br>
</div>
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ATOMIC_SPECIES</div>
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C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF</div>
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N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
<br>
</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
K_POINTS gamma</div>
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<br>
</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
CELL_PARAMETERS angstrom</div>
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20.00000000000000 0.00000000000000 0.00000000000000</div>
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0.00000000000000 20.00000000000000 0.00000000000000</div>
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0.00000000000000 0.00000000000000 20.00000000000000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
<br>
</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
ATOMIC_POSITIONS angstrom</div>
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H 21.5809575000 6.6897920000 12.8063400000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 21.3766695000 8.0821000000 10.2735310000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 22.6641025000 7.3415370000 10.4001230000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 23.6329775000 7.7204230000 11.3452260000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 24.8381295000 7.0342130000 11.4692630000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 25.1241275000 5.9257490000 10.6476330000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 22.9555395000 6.2358640000 9.5826950000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 24.1552865000 5.5393210000 9.6999920000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
H 23.4393535000 8.5831650000 11.9869130000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
H 22.2182135000 5.9133090000 8.8441380000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
H 24.3475245000 4.6758500000 9.0566220000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
H 25.5749745000 7.3586290000 12.2097660000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 13.1035515000 12.0100270000 8.8207930000</div>
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C 11.9373655000 12.7710710000 8.6934560000</div>
<div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;" class="elementToProof">
C 11.8187135000 14.0017490000 9.3903890000</div>
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C 12.8831465000 14.3941070000 10.2226050000</div>
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C 14.0382825000 13.6245750000 10.3320350000</div>
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H 13.1691905000 11.0630910000 8.2794920000</div>
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H 12.8056545000 15.3387940000 10.7682620000</div>
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H 14.8568705000 13.9666210000 10.9688470000</div>
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C 17.2195365000 8.6572220000 14.6738330000...and so on (170 atoms in a organic molecule)</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Hazra, Shilpa<br>
<b>Sent:</b> Wednesday, August 27, 2025 8:27 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Slow AIMD (BOMD and CPMD) Calculation for Organic System – Need Advice</font>
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Hello,</div>
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I need to perform an AIMD calculation for an organic system. I found that Quantum ESPRESSO has a CPMD feature, but it requires running a BOMD calculation first and then switching to CPMD.</div>
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The input file below is the BOMD calculation I am currently running. However, the calculation has been running for more than 15 days without completion.</div>
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I would like to know if there is any issue with my input file or the way I am approaching this calculation. Additionally, could you please advise on possible ways to make the calculation faster?</div>
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Thank you very much for your help.</div>
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<br>
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----</div>
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INPUT:</div>
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<br>
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&CONTROL</div>
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calculation = 'cp'</div>
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prefix = 'C_cpmd_cal'</div>
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outdir = './tmp/'</div>
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pseudo_dir = './'</div>
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restart_mode = 'from_scratch'</div>
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dt = 2.0 ! Time step (a.u.)</div>
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nstep = 1000 ! Simulation steps</div>
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iprint = 10 ! Output frequency</div>
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isave = 100 ! Trajectory save frequency</div>
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verbosity = 'high'</div>
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/</div>
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<br>
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&SYSTEM</div>
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ibrav = 0</div>
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nat = 170 ! Atoms in porphyrin dimer</div>
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ntyp = 3 ! C, H, N, [Metal]</div>
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ecutwfc = 80.0 ! Plane-wave cutoff (Ry)</div>
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ecutrho = 400.0</div>
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vdw_corr = 'DFT-D3'</div>
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nr1b = 240, nr2b = 240, nr3b = 240</div>
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/</div>
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<br>
</div>
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&ELECTRONS</div>
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electron_dynamics = 'cg'</div>
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emass = 400.0 ! Fake electron mass</div>
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/</div>
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<br>
</div>
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&IONS</div>
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ion_dynamics = 'verlet'</div>
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ion_temperature = 'nose'</div>
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tempw = 298 ! Target temperature (K)</div>
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nhpcl = 3</div>
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fnosep(1) = 0.01</div>
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fnosep(2) = 0.005</div>
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fnosep(3) = 0.0025</div>
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/</div>
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<br>
</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ATOMIC_SPECIES</div>
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C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF</div>
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N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF</div>
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H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF</div>
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<br>
</div>
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K_POINTS gamma</div>
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<br>
</div>
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CELL_PARAMETERS angstrom</div>
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20.00000000000000 0.00000000000000 0.00000000000000</div>
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0.00000000000000 20.00000000000000 0.00000000000000</div>
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0.00000000000000 0.00000000000000 20.00000000000000</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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ATOMIC_POSITIONS angstrom</div>
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H 21.5809575000 6.6897920000 12.8063400000</div>
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C 21.3766695000 8.0821000000 10.2735310000</div>
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C 22.6641025000 7.3415370000 10.4001230000</div>
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C 23.6329775000 7.7204230000 11.3452260000</div>
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C 24.8381295000 7.0342130000 11.4692630000</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
C 25.1241275000 5.9257490000 10.6476330000</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
C 22.9555395000 6.2358640000 9.5826950000</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
C 24.1552865000 5.5393210000 9.6999920000</div>
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H 23.4393535000 8.5831650000 11.9869130000</div>
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H 22.2182135000 5.9133090000 8.8441380000</div>
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H 24.3475245000 4.6758500000 9.0566220000</div>
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H 25.5749745000 7.3586290000 12.2097660000</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
C 13.1035515000 12.0100270000 8.8207930000</div>
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C 11.9373655000 12.7710710000 8.6934560000</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
C 11.8187135000 14.0017490000 9.3903890000</div>
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C 12.8831465000 14.3941070000 10.2226050000</div>
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C 14.0382825000 13.6245750000 10.3320350000</div>
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H 13.1691905000 11.0630910000 8.2794920000</div>
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H 12.8056545000 15.3387940000 10.7682620000</div>
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H 14.8568705000 13.9666210000 10.9688470000</div>
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C 17.2195365000 8.6572220000 14.6738330000...and so on (170 atoms in a organic molecule)</div>
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