From 81044e54b893ae48298368b2cde72a1c7f6f449c Mon Sep 17 00:00:00 2001 From: Jennie-Martin Date: Wed, 20 Apr 2022 11:24:45 +0100 Subject: [PATCH 1/4] Changed scripts syntax to run in Python 3,changed defualt wdir in gch_run to match gch_init, and altered README --- README | 4 ++-- gch_init.py | 2 +- gch_run.py | 10 +++++----- gch_utils.py | 16 ++++++++-------- lib_gch.py | 50 +++++++++++++++++++++++++------------------------- 5 files changed, 41 insertions(+), 41 deletions(-) diff --git a/README b/README index 9930da8..1c2f1f0 100644 --- a/README +++ b/README @@ -27,8 +27,8 @@ The remaining options determine the sensitivity of the construction and are hype Once you have generated the folder "wdir", check inside and find the shaketraj.xyz, you will need that to compute the last element needed to run the gch with : shaketraj.ker . -Use your kernel calculator to produce a kernel matrix of similarity between the nshaken*nref rattled structures and your -set structures, it will have (nshaken*nref) * N entries. +Use your kernel calculator to produce a kernel matrix of similarity between the (nshaken + 1) *nref rattled structures and your +set structures, it will have ((nshaken + 1)*nref) * N entries. Pass only the wdir and the freshly calculated shaketraj.ker to the gch_run.py to start the gch sampling. The outputs "vprobprune.dat" and "vlist.dat" will be stored in wdir, and will contain respectively : diff --git a/gch_init.py b/gch_init.py index e983fa4..fbdb14a 100644 --- a/gch_init.py +++ b/gch_init.py @@ -116,7 +116,7 @@ def gch_init(pk,pnrg,setxyz,wdir_local,s_c,s_e,ndim,numref,numshaken,conv,mode): parser.add_argument("--ndim",type=int,default=2,help="Specify the dimensionality for hull construction, default is 1 dimensional (E vs KPCA1)") parser.add_argument("--nref",type=int,default=50,help="Number of references to be extracted to build the uncertainties on (default 50 structures, 100 is a good guess in general") parser.add_argument("--nshake",type=int,default=50,help="Number of shaken repetitions on ref structures (default 50, it's plenty already)") - parser.add_argument("--conv",type=float,default=0.25,help="Number of samples hulls to build, given by 1/conv ( default is 0.25, corresponding to 400 hulls)") + parser.add_argument("--conv",type=float,default=0.25,help="Number of samples hulls to build, given by 100/conv ( default is 0.25, corresponding to 400 hulls)") parser.add_argument("--mode",type=str,default="random",help="Selection criteria for points to be shaken : \ ['random' for random choice or 'fps' for a farthest point sampling based choice ] (Default random, use fps for sparser sampling) ") diff --git a/gch_run.py b/gch_run.py index 4ff6685..add5aa2 100644 --- a/gch_run.py +++ b/gch_run.py @@ -23,7 +23,7 @@ def gch_run(shk,wdir,mp): with open(wdir+'/input.json') as data_file: input_for_gchrun = json.load(data_file) - print "We will load both the dataset kernel and the shaken kernel, it could take some minutes in case of thousands of structures.." + print ("We will load both the dataset kernel and the shaken kernel, it could take some minutes in case of thousands of structures..") pfile = np.load(wdir+'/nrg-proj.npy') # I know it looks dodgy, but to make it easy parallelisable # we want pfile to be global @@ -44,11 +44,11 @@ def gch_run(shk,wdir,mp): convth = input_for_gchrun["convergence_threshold"] # limit on accuracy of probabilities of stabilisation (determines number of sampled GCHs) minprob = mp N = int(100./convth) - print "You have selected "+str(N)+" convex hulls samples per pruning iterations" + print ("You have selected "+str(N)+" convex hulls samples per pruning iterations") #Npp = int(round(N/nproc)) #rank = range(nproc) #Niter = nit - print 'Statistical sampling of the fuzzy GCH' + print ('Statistical sampling of the fuzzy GCH') # statistical sampling of the fuzzy GCH # spam the nproc processes ! @@ -60,7 +60,7 @@ def gch_run(shk,wdir,mp): # The file saved will be VPROBPRUNE, a list of probabilities of each structures of being a vertex, # at every iteration of the pruning procedure. - print 'DONE: Statistical sampling of the fuzzy GCH' + print ('DONE: Statistical sampling of the fuzzy GCH') if __name__ == '__main__': parser = argparse.ArgumentParser(description="A code that runs the generalised convex hull construction\ @@ -68,7 +68,7 @@ def gch_run(shk,wdir,mp): and the out of sample kernel of the shaken points used for estimating the kernel structural response.\ It will read the input from the folder used as 'wdir'.") parser.add_argument("shaken_kernel", help="Kernel file") - parser.add_argument("-wdir",type=str,default='./',help="Directory where to put the shaken subfolder") + parser.add_argument("-wdir",type=str,default='tmp',help="Directory where to put the shaken subfolder") parser.add_argument("-minprob",type=float,default='.51',help="The pruning iterations will keep removing \ structures from the set until every point has at least minprob probability of being a hullpsoint. Default to 51%, higher probabilities mean a finer selection" ) diff --git a/gch_utils.py b/gch_utils.py index 21a671e..556cf0c 100644 --- a/gch_utils.py +++ b/gch_utils.py @@ -24,7 +24,7 @@ def FPS(kernel,nbOfLandmarks,seed=10,initalLandmark=None,listOfDiscardedPoints=N LandmarksIdx[0] = isel nontrue = np.setdiff1d(range(nbOfFrames), listOfDiscardedPoints) - for nsel in xrange(1,nbOfLandmarks): + for nsel in range(1,nbOfLandmarks): dmax = 0*np.ones(nbOfFrames,float) imax = 0 distLine = np.sqrt(kernel[isel,isel] + diag - 2 * kernel[isel,:]) @@ -39,13 +39,13 @@ def FPS(kernel,nbOfLandmarks,seed=10,initalLandmark=None,listOfDiscardedPoints=N isel = dmax.argmax() LandmarksIdx[nsel] = isel if verbose is True: - print "selected ", isel, " distance ", dmax[isel] + print ("selected ", isel, " distance ", dmax[isel]) return LandmarksIdx def skenter(kernel): - print "Centering!" + print ("Centering!") return KernelCenterer().fit_transform(kernel) def kpca(kernel,ndim): @@ -56,7 +56,7 @@ def kpca(kernel,ndim): cols=np.mean(k,axis=0); rows=np.mean(k,axis=1); mean=np.mean(cols); - for i in xrange(len(k)): + for i in range(len(k)): k[:,i]-=cols k[i,:]-=rows k += mean @@ -64,7 +64,7 @@ def kpca(kernel,ndim): eval, evec = salg.eigh(k ,eigvals=(len(k)-ndim,len(k)-1) ) eval=np.flipud(eval); evec=np.fliplr(evec) pvec = evec.copy() - for i in xrange(ndim): + for i in range(ndim): pvec[:,i] *= 1./np.sqrt(eval[i]) # Projection step @@ -81,14 +81,14 @@ def ookpca(inrefk,inrectk,ndim=2): n = len(sqrk) recc = rectk - np.dot(np.ones((m,n)),sqrk)*1./n - np.dot(rectk,np.ones((n,n)))*1./n + 1./n**2 * np.dot(np.ones((m,n)),sqrk).dot(np.ones((n,n))) - print " And now we build a projection " + print (" And now we build a projection ") evalo,evec = salg.eigh(k ,eigvals=(len(k)-ndim,len(k)-1) ) evalo=np.flipud(evalo); evec=np.fliplr(evec) pvec = evec.copy() - for i in xrange(ndim): + for i in range(ndim): pvec[:,i] *= 1./np.sqrt(evalo[i]) - print "Done, super quick. " + print ("Done, super quick. ") return np.dot(recc,pvec) def extractsubm(mat,plist): diff --git a/lib_gch.py b/lib_gch.py index c0afecb..76de37d 100644 --- a/lib_gch.py +++ b/lib_gch.py @@ -44,7 +44,7 @@ def get_refgch(pfile, inrg=0, cols=[]): slist = hull.simplices vlist = np.asarray([], int) - for i in xrange(len(slist)): + for i in range(len(slist)): if snormals[i,inrg] < 0.: vlist = np.union1d(vlist, slist[i]) @@ -59,14 +59,14 @@ def get_refgch(pfile, inrg=0, cols=[]): sigma_s = np.zeros((nd,nresdim),dtype='float') ### Structural variance in the higher dimensions #sigma_s = np.zeros((nd),dtype='float') ### Structural variance in the higher dimensions - for i in xrange(ns): # this is a loop over the simplices forming the boundary of the hull + for i in range(ns): # this is a loop over the simplices forming the boundary of the hull inrm = snormals[i] # if we are computing a purely structural chull (no energy column given) # or if we are on the downward-looking energy face of the chull (inrm[inrg]<0) # then we must consider this facet if inrg<0 or inrm[inrg] < 0.: - for j in xrange(len(data)): + for j in range(len(data)): dij = -(np.dot(inrm,data[j])+sshifts[i]) # this is the (signed) distance of the point j from the i-th simplex if np.abs(dij) < 1e-8: dij = 0 if elist[j,0]>dij: @@ -80,7 +80,7 @@ def get_refgch(pfile, inrg=0, cols=[]): projs[j] = data[j,1::] cntr = elist[:,1] - for at in xrange(len(data)): + for at in range(len(data)): if at in vlist : sigma_s[at] = 0. @@ -118,7 +118,7 @@ def get_gch(pfile, inrg=0, cols=[]): slist = hull.simplices vlist = np.asarray([], int) - for i in xrange(len(slist)): + for i in range(len(slist)): if snormals[i,inrg] < 0.: vlist = np.union1d(vlist, slist[i]) @@ -131,7 +131,7 @@ def get_gch(pfile, inrg=0, cols=[]): sigma_s = np.zeros((nd,nresdim),dtype='float') ### Structural variance in the higher dimensions #sigma_s = np.zeros((nd),dtype='float') ### Structural variance in the higher dimensions - for at in xrange(len(data)): + for at in range(len(data)): if at in vlist : sigma_s[at] = 0. @@ -160,7 +160,7 @@ def eval_sampled_sigmaKPCA(refids,nsamples,wdir): # initialize varKPCA varKPCA = kpcaoos[0,:] * 0. - for iref in xrange(len(refids)) : + for iref in range(len(refids)) : samplesi = iref * (nsamples+1) samplesf = (iref + 1) * (nsamples+1) - 1 #dkpca = kpcaoos[samplesi+1:samplesf,:] - kpcaref[iref,:] @@ -211,18 +211,18 @@ def create_samples_sigmaKPCA(pxyz,sigma_cell,refstructids,nsamples,wdir): np.savetxt(wdir + '/refstruct.idx',refstructids,fmt='%i') # evaluate sensible uncertainty in atomic positions given an uncertainty in the cell parameters - vav = np.average( [ dba[n_ref].get_volume()/dba[n_ref].get_number_of_atoms() for n_ref in xrange(len(dba)) ] ) + vav = np.average( [ dba[n_ref].get_volume()/dba[n_ref].get_number_of_atoms() for n_ref in range(len(dba)) ] ) sigma_pos = sigma_cell * np.cbrt(vav) - print 'Uncertainty in Cartesian positions',sigma_pos + print ('Uncertainty in Cartesian positions',sigma_pos) shaketrajfull = [] - for n_ref in xrange(len(dba)): + for n_ref in range(len(dba)): shaketraj = [] shaketraj.append(dba[n_ref]) shaketrajfull.append(dba[n_ref]) - for n_sample in xrange(nsamples) : + for n_sample in range(nsamples) : shakeat = dba[n_ref].copy() @@ -347,7 +347,7 @@ def sample_GCH(pfile,sigma_ev,sigma_etot,epsilon,sigma_s,sigma_KPCA,convthresh,r # every candidate with probability>convthresh should have come up # around 100 times leaving the remnant uncertainty of the order of 1% - for n in xrange(N): + for n in range(N): ## draw stabilities for all structures (within threshold of reference GCH) from Gaussian distr # update umcertainty in nrg according to previous GCH @@ -385,7 +385,7 @@ def sample_GCH(pfile,sigma_ev,sigma_etot,epsilon,sigma_s,sigma_KPCA,convthresh,r vertex_prob = vertex_scores*1./(n+1) if ( (n+1)%200 == 0 ) : - print "Iteration : ",n+1," in ",N + print ("Iteration : ",n+1," in ",N) return vertex_prob,vertex_list @@ -425,7 +425,7 @@ def parallel_sample_GCH(rrank): # every candidate with probability>convthresh should have come up # around 100 times leaving the remnant uncertainty of the order of 1% - for n in xrange(nstart,nfinish): + for n in range(nstart,nfinish): ## draw stabilities for all structures (within threshold of reference GCH) from Gaussian distr # update umcertainty in nrg according to previous GCH @@ -478,7 +478,7 @@ def prune_GCH(pfile,sigma_ev,convthresh,refids,nshaken,wdir,inrg=0,cols=[0,1],mi t0=time.time() v,contour,sigma_s = get_refgch(pfile,inrg,cols) t1=time.time() - print 'GCH construction : ',t1-t0,' sec' + print ('GCH construction : ',t1-t0,' sec') # reduce data by thresholding stabilites according to max(sigma) m = erfinv(1.-convthresh)*np.sqrt(2.) @@ -500,7 +500,7 @@ def prune_GCH(pfile,sigma_ev,convthresh,refids,nshaken,wdir,inrg=0,cols=[0,1],mi t0 = time.time() get_refgch(r_pfile,inrg,cols) t1 = time.time() - print "Single Hull construction during before pruning : ", t1-t0, " sec" + print ("Single Hull construction during before pruning : ", t1-t0, " sec") ## @@ -556,8 +556,8 @@ def prune_GCH(pfile,sigma_ev,convthresh,refids,nshaken,wdir,inrg=0,cols=[0,1],mi rr_sigma_s = rr_sigma_s[vids_remain] rr_vids = vids_remain - print "printing rr_pfile.shape" - print rr_pfile.shape + print ("printing rr_pfile.shape") + print (rr_pfile.shape) origids = origids[rr_vids] @@ -571,8 +571,8 @@ def prune_GCH(pfile,sigma_ev,convthresh,refids,nshaken,wdir,inrg=0,cols=[0,1],mi vprobprune.append(f_vprob) mp = min(f_vprob[f_vprob>0.0]) - print mp - print "Pruning iter : ",nprune+1," min prob: ",mp," # vertex : ",len(np.where(vprobprune[-1]>0.0)[0]) + print (mp) + print ("Pruning iter : ",nprune+1," min prob: ",mp," # vertex : ",len(np.where(vprobprune[-1]>0.0)[0])) nprune +=1 return vprobprune @@ -597,7 +597,7 @@ def parallel_prune_GCH(pfile,refids,nshaken,wdir,Nprune,inrg=0,cols=[],nproc=1,c t0=time.time() v,contour,sigma_s = get_refgch(pfile,inrg,cols) t1=time.time() - print 'GCH construction : ',t1-t0,' sec' + print ('GCH construction : ',t1-t0,' sec') # reduce data by thresholding stabilites according to max(sigma) m = erfinv(1.-convth)*np.sqrt(2.) @@ -654,7 +654,7 @@ def parallel_prune_GCH(pfile,refids,nshaken,wdir,Nprune,inrg=0,cols=[],nproc=1,c #rr_sigma_s = r_sigma_s # LOOP - for nprune in xrange(Nprune): + for nprune in range(Nprune): # REDUCTION OF DATASET # sort ids according to their vprob @@ -678,7 +678,7 @@ def parallel_prune_GCH(pfile,refids,nshaken,wdir,Nprune,inrg=0,cols=[],nproc=1,c l_r_vprob = pool.map(parallel_sample_GCH,rank) r_vprob = (np.sum(l_r_vprob,0))/nproc - pool.close() + pool.close() ## initialize vertex probabilities for full dataset at zero f_vprob = np.zeros((len(pfile)),dtype='float') @@ -686,6 +686,6 @@ def parallel_prune_GCH(pfile,refids,nshaken,wdir,Nprune,inrg=0,cols=[],nproc=1,c vprobprune.append(f_vprob) - print "Pruning iter : ",nprune+1," in ",Nprune - np.savetxt('vprobprune.dat',vprobprune) + print ("Pruning iter : ",nprune+1," in ",Nprune) + np.savetxt('vprobprune.dat',vprobprune) return vprobprune From 0538f71fd3c618c684160334750350f5996d07d2 Mon Sep 17 00:00:00 2001 From: Jennie-Martin Date: Thu, 25 Aug 2022 11:36:25 +0100 Subject: [PATCH 2/4] Adding folder of examples and kernel generation test scripts --- folder_of_examples/README.txt | 48 + folder_of_examples/example_energies.txt | 200 + folder_of_examples/example_kernel.ker | 200 + folder_of_examples/example_outputs/README.txt | 9 + folder_of_examples/example_outputs/input.json | 13 + folder_of_examples/example_outputs/labels.dat | 1 + .../example_outputs/nrg-proj.npy | Bin 0 -> 52928 bytes .../example_outputs/refstruct.idx | 10 + .../example_outputs/shaketraj.0.xyz | 1078 + .../example_outputs/shaketraj.1.xyz | 2134 ++ .../example_outputs/shaketraj.2.xyz | 1078 + .../example_outputs/shaketraj.3.xyz | 1078 + .../example_outputs/shaketraj.4.xyz | 2134 ++ .../example_outputs/shaketraj.5.xyz | 2134 ++ .../example_outputs/shaketraj.6.xyz | 1078 + .../example_outputs/shaketraj.7.xyz | 1078 + .../example_outputs/shaketraj.8.xyz | 1078 + .../example_outputs/shaketraj.9.xyz | 1078 + .../example_outputs/shaketraj.npy | Bin 0 -> 28288 bytes .../example_outputs/shaketraj.xyz | 13948 +++++++++ folder_of_examples/example_set.xyz | 26128 ++++++++++++++++ folder_of_examples/example_set.zip | Bin 0 -> 148183 bytes folder_of_examples/example_shaken_kernel.ker | 110 + folder_of_examples/kernel_generation.py | 147 + .../shaken_kernel_generation.py | 87 + 25 files changed, 54849 insertions(+) create mode 100644 folder_of_examples/README.txt create mode 100644 folder_of_examples/example_energies.txt create mode 100644 folder_of_examples/example_kernel.ker create mode 100644 folder_of_examples/example_outputs/README.txt create mode 100644 folder_of_examples/example_outputs/input.json create mode 100644 folder_of_examples/example_outputs/labels.dat create mode 100644 folder_of_examples/example_outputs/nrg-proj.npy create mode 100644 folder_of_examples/example_outputs/refstruct.idx create mode 100644 folder_of_examples/example_outputs/shaketraj.0.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.1.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.2.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.3.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.4.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.5.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.6.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.7.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.8.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.9.xyz create mode 100644 folder_of_examples/example_outputs/shaketraj.npy create mode 100644 folder_of_examples/example_outputs/shaketraj.xyz create mode 100644 folder_of_examples/example_set.xyz create mode 100644 folder_of_examples/example_set.zip create mode 100644 folder_of_examples/example_shaken_kernel.ker create mode 100644 folder_of_examples/kernel_generation.py create mode 100644 folder_of_examples/shaken_kernel_generation.py diff --git a/folder_of_examples/README.txt b/folder_of_examples/README.txt new file mode 100644 index 0000000..c8b05ab --- /dev/null +++ b/folder_of_examples/README.txt @@ -0,0 +1,48 @@ +In this examples folder, you should find : + +1) A set of example structures as a zip file containing the individual structure res files: 'example_set.zip' +2) An extended xyz file containing all the example structures: 'example_set.xyz' +3) A file containing an example NxN SOAP kernel matrix for the example set: 'example_kernel.ker' +4) A file containing an ordered list of all the enegies per atom for each structure in the example set (in meV): 'example_energies.txt' +5) A further folder containing example output files from the script 'gch_init.py' along with an explanation file: 'example_outputs' +6) A file containing an example ((Nshaken + 1)* Nref) x N SOAP kernel matrix comparing the example shaken structures to the original example set: 'example_shaken_kernel.ker' +7) A Python script 'kernel_generation.py' designed to show how the original kernel, structure sets, and energy files were generated. This is not a finalised generalisable script but is set up so if run, it will generate a set of test + files like those in this examples folder +8) A Python script 'shaken_kernel_generation.py' designed to show how the shaken kernel file was generated. Like 7, This is not a finalised generalisable script but is set up so if run, it will generate a test shaken kernel like that in this example folder + + +USING THE EXAMPLE FILES +--------------------------------------------------------------------- + +Running gch_init.py : Files 2-4 are required when running gch_init.py + +Running gch_run.py : File 6 is needed to run gch_run.py + +Starting in a directory containing atleast the files 'gch_init.py', 'gch_run.py', 'gch_utils.py', and 'lib_gch.py' and using a Python environment set up as outlined on the GCH github: + + + +Copy files 2-4 and file 6 into your starting directory and run the command: + +python gch_init.py example_kernel.ker -ixyz example_set.xyz -nrg exanple_energies.txt --nshake 10 --nref 10 -wdir [output folder name] + + ([output folder name] is the name you wish to give to your output folder. This can be whatever you choose, but must not already be an existing sub-directory.) + + + +:wq:wq +When this has finished, go to the output folder to check that it is generating the expected files - it should have the appearance of 5) + +Return to your starting directory and run the command: python gch_run.py example_shaken_kernel.ker -wdir [output folder name] + ([output folder name] must be the same as before) + +When this has run, enter the output folder and read 'vlist.idx' this should give a list of the indices of structures selected as GCH vertices + + +NOTE +-------------------------------------------------------------------- + +Running gch_init.py using these examples will generate its own set of outputs. Due to the different random selection and rattling of reference structures, +these examples will differ from the example outputs contained here. As such, running the two scripts with the example files as outlined here is not a test of +a single run of the process from start to finish, but rather individual tests of the two scripts. + diff --git a/folder_of_examples/example_energies.txt b/folder_of_examples/example_energies.txt new file mode 100644 index 0000000..f32df84 --- /dev/null +++ b/folder_of_examples/example_energies.txt @@ -0,0 +1,200 @@ +-6.847304461109503393e+01 +-6.739511899884861634e+01 +-6.470248595478727793e+01 +-6.423908029673191322e+01 +-6.410735734639929717e+01 +-6.371983274530602159e+01 +-6.319488439734115559e+01 +-6.291407697994357306e+01 +-6.256179366654583873e+01 +-6.246842152929367131e+01 +-6.236261129050191698e+01 +-6.222605130068167512e+01 +-6.219474010756983517e+01 +-6.218878018391544060e+01 +-6.216589062205436278e+01 +-6.212032743759505138e+01 +-6.210892584451708132e+01 +-6.202777586954167077e+01 +-6.198640190678146666e+01 +-6.191924479603812870e+01 +-6.184699151869174472e+01 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9.694603621596601384e-01 9.803056895327613152e-01 1.000000000000000000e+00 diff --git a/folder_of_examples/example_outputs/README.txt b/folder_of_examples/example_outputs/README.txt new file mode 100644 index 0000000..7fe813f --- /dev/null +++ b/folder_of_examples/example_outputs/README.txt @@ -0,0 +1,9 @@ +This folder contains example outputs from the script gch_init.py. It should contain: + +1) 10 numbered 'shaketraj_i.xyz' files each containing the shaken versions of the corresponding reference structure as ase Atoms objects +2) 1 un-numbered 'shaketraj.xyz' file containing all the shaken versions of all reference structures as ase Atoms objects. This is the file normally used to generate the kernel between the shaken and original structure sets +3) A file 'input.json' containing the input parameters for gch construction and file paths for the input files. In an ordinary run, this will be read by gch_run.py in order to feed the files and paramaters needed into that second script. In the case of running the examples, a new input.json file will be generated when running gch_init.py and it is that that will be read when testing gch_run.py +4) A file 'refstruct.idx' containing the indices of the structures selected as reference structures +5) A file 'labels.dat' containing the input paramaters in a seperate format to input.json +6) A file 'nrg-proj.npy' containing the input energies per atom and kPCA values for each structure. This data is used by gch_run.py to plot the GCH landscape and identify hull vertices. Again, as with 3) + testing the examples will generate a new version of this file that will be used diff --git a/folder_of_examples/example_outputs/input.json b/folder_of_examples/example_outputs/input.json new file mode 100644 index 0000000..11330a5 --- /dev/null +++ b/folder_of_examples/example_outputs/input.json @@ -0,0 +1,13 @@ +{ + "convergence_threshold": 0.25, + "inrg": 0, + "ndim": 2, + "nref": 10, + "nshaken": 10, + "pnrg": "/home/jmartin/make_examples/folder_of_examples_fixed/example_energies.txt", + "ref_kernel": "/home/jmartin/make_examples/folder_of_examples_fixed/example_normalised_kernel.ker", + "setxyz": "/home/jmartin/make_examples/folder_of_examples_fixed/example_set.xyz", + "sigma_c": 0.001, + "sigma_e": 0.01, + "wdir": "/home/jmartin/make_examples/folder_of_examples_fixed/example_outputs" +} \ No newline at end of file diff --git a/folder_of_examples/example_outputs/labels.dat b/folder_of_examples/example_outputs/labels.dat new file mode 100644 index 0000000..6dc179b --- /dev/null +++ b/folder_of_examples/example_outputs/labels.dat @@ -0,0 +1 @@ +Input parameters for gch are : wdir = /home/jmartin/make_examples/folder_of_examples_fixed/example_outputs , sigma_c = 0.001 , sigma_e = 0.01 , nref = 10, nshaken = 10, inrg = 0, ndim = [0 1], convergence_threshold = 0.25 \ No newline at end of file diff --git a/folder_of_examples/example_outputs/nrg-proj.npy b/folder_of_examples/example_outputs/nrg-proj.npy new file mode 100644 index 0000000000000000000000000000000000000000..8a197d9f03f6ab4eba372709f7c1062f50e68164 GIT binary patch literal 52928 zcmbT7_aj#S`^PCoMnzentgIB-8C{u?z4zYxcH7%+@4aPYB&3k6qljmmXyw?UX;H4!zXfn-hr1PmjHC)bK@RSq_0W zv@YOAldKeVF#x)j|MuP-C1T0)@#ArlPDnDgYHKt!K`o9H$-8ZlkX`flf<#9wKAftN zF$p)skE8NmH|HIZ-Y-Bm?N}t#Ot^)eJwZTvqi6nF#1mkcBymaWjR9G>9gABg+L6gi z-unwvK0b^Y-AIV&#<``*#DnG5Xr^+rSTyVs=1Ud@tLc^DYnFQTX}&AKL~Ir_6iP*^ zpKd}L1vw!8`Hn3`j~!$_FA>swn}ED8mwU^Klc9;AQ64EKP=c&6inxX2wb=Bao}0gz<+J5as6}g@Z|ZkR`*}gIKJFS-jH^MH`B?S 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13.591772741617815" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21 21 21" unit_cell=conventional pbc="T T T" +C 4.19062683 2.56794881 1.69991294 0 +C 1.58634688 4.52736011 8.50383041 0 +C 7.35998823 6.11589935 5.09955816 0 +C 9.96617783 0.98122440 11.90648024 0 +C 5.50015883 3.01151256 1.76744801 1 +C 0.27846519 4.09031104 8.56386777 1 +C 6.05419738 6.56122989 5.04062892 1 +C 11.27656784 0.54051667 11.84247087 1 +C 6.13710148 3.51982290 0.61119508 2 +C 11.19578447 3.57507176 7.40855914 2 +C 5.41786692 7.07449710 6.18580558 2 +C 0.35690982 0.02727657 12.99487225 2 +C 5.42077388 3.57851557 12.99722092 3 +C 0.36185166 3.51914604 6.19168460 3 +C 6.13463383 0.02876274 7.41235082 3 +C 11.19318943 7.07329178 0.61035426 3 +C 4.08103310 3.12164048 12.95317888 4 +C 1.69341711 3.97543379 6.14897453 4 +C 7.46561208 6.66807043 7.45015303 4 +C 9.85798180 0.43031835 0.64711094 4 +C 3.48351225 2.61989238 0.48570243 5 +C 2.29676388 4.47400561 7.29814382 5 +C 8.07316648 6.17124201 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2.72911183 18 +O 5.79902969 1.01085969 10.87519927 18 +O 11.52440700 6.08622942 4.07525136 18 +O 2.20077469 2.81940107 11.53859940 19 +O 3.57656764 4.28461806 4.74028305 19 +O 9.35881925 6.36459047 8.86696706 19 +O 7.97279062 0.73149148 2.06517295 19 +O 4.00126604 3.68614824 10.58288331 20 +O 1.77431852 3.40683434 3.77660325 20 +O 7.55250522 0.14122407 9.82435653 20 +O 9.77948528 6.96020912 3.02585031 20 +O 7.55654031 3.41069070 3.02645587 21 +O 9.77554287 3.68852381 9.82741184 21 +O 3.99829881 6.95410635 3.77812926 21 +O 1.77586307 0.14264888 10.58593468 21 +O 9.35388001 4.28307814 2.06269962 22 +O 7.97453290 2.81305828 8.86486465 22 +O 2.19870200 0.73105033 4.74101638 22 +O 3.57939809 6.36827989 11.54380078 22 +O 5.80244906 2.53683178 4.07088334 23 +O 11.53175199 4.55907340 10.87590584 23 +O 5.75252409 6.08525688 2.73528207 23 +O 0.02605694 1.01365225 9.53240971 23 +96 +Lattice="13.9809 0.0 0.0 0.0 4.7231 0.0 0.0 0.0 16.1069" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.76944995 0.72786844 10.81305790 0 +C 6.21145005 3.99523156 2.75960790 0 +C 0.77899995 3.99523156 10.81305790 0 +C 13.20190005 0.72786844 2.75960790 0 +C 7.51534793 0.22226290 12.07440261 1 +C 6.46555207 4.50083710 4.02095261 1 +C 0.52489793 4.50083710 12.07440261 1 +C 13.45600207 0.22226290 4.02095261 1 +C 8.24382734 0.68809701 13.19117984 2 +C 5.73707266 4.03500299 5.13772984 2 +C 1.25337734 4.03500299 13.19117984 2 +C 12.72752266 0.68809701 5.13772984 2 +C 9.23903198 1.68046986 13.00529977 3 +C 4.74186802 3.04263014 4.95184977 3 +C 2.24858198 3.04263014 13.00529977 3 +C 11.73231802 1.68046986 4.95184977 3 +C 9.48110246 2.18211428 11.70744184 4 +C 4.49979754 2.54098572 3.65399184 4 +C 2.49065246 2.54098572 11.70744184 4 +C 11.49024754 2.18211428 3.65399184 4 +C 8.75581475 1.71114309 10.62902787 5 +C 5.22508525 3.01195691 2.57557787 5 +C 1.76536475 3.01195691 10.62902787 5 +C 12.21553525 1.71114309 2.57557787 5 +C 8.00160545 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12 +C 13.95342627 0.85073214 14.68851044 12 +C 0.02747373 3.87236786 6.63506044 12 +C 6.47404477 3.90874938 12.26296544 13 +C 7.50685523 0.81435062 4.20951544 13 +C 13.46449477 0.81435062 12.26296544 13 +C 0.51640523 3.90874938 4.20951544 13 +H 7.19636531 0.35291192 9.97521787 14 +H 6.78453469 4.37018808 1.92176787 14 +H 0.20591531 4.37018808 9.97521787 14 +H 13.77498469 0.35291192 1.92176787 14 +H 8.96191796 2.11321790 9.64542620 15 +H 5.01898204 2.60988210 1.59197620 15 +H 1.97146796 2.60988210 9.64542620 15 +H 12.00943204 2.11321790 1.59197620 15 +H 10.28639503 2.01568282 0.11437928 16 +H 3.69450497 2.70741718 8.16782928 16 +H 3.29594503 2.70741718 0.11437928 16 +H 10.68495497 2.01568282 8.16782928 16 +H 8.52081497 0.25540088 0.44397607 17 +H 5.46008503 4.46769912 8.49742607 17 +H 1.53036497 4.46769912 0.44397607 17 +H 12.45053503 0.25540088 8.49742607 17 +O 11.67860969 3.64449779 14.80786531 18 +O 2.30229031 1.07860221 6.75441531 18 +O 4.68815969 1.07860221 14.80786531 18 +O 9.29274031 3.64449779 6.75441531 18 +O 10.80304395 3.70780164 10.45543849 19 +O 3.17785605 1.01529836 2.40198849 19 +O 3.81259395 1.01529836 10.45543849 19 +O 10.16830605 3.70780164 2.40198849 19 +O 11.20550219 3.64095197 12.63826942 20 +O 2.77539781 1.08214803 4.58481942 20 +O 4.21505219 1.08214803 12.63826942 20 +O 9.76584781 3.64095197 4.58481942 20 +O 6.27730498 3.45067315 13.55797873 21 +O 7.70359502 1.27242685 5.50452873 21 +O 13.26775498 1.27242685 13.55797873 21 +O 0.71314502 3.45067315 5.50452873 21 +O 6.67991352 3.38354656 15.74085862 22 +O 7.30098648 1.33955344 7.68740862 22 +O 13.67036352 1.33955344 15.74085862 22 +O 0.31053648 3.38354656 7.68740862 22 +O 5.80402663 3.44715926 11.38861220 23 +O 8.17687337 1.27594074 3.33516220 23 +O 12.79447663 1.27594074 11.38861220 23 +O 1.18642337 3.44715926 3.33516220 23 +96 +Lattice="13.991281704372518 0.0 0.0 0.0 4.726177326859379 0.0 0.0 0.0 16.08659700516965" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.77338816 0.72876178 10.81524291 0 +C 6.21645280 3.99940084 2.75742615 0 +C 0.78112100 3.99489366 10.81282747 0 +C 13.20281670 0.72819001 2.76285453 0 +C 7.51704693 0.22253454 12.07539353 1 +C 6.46629699 4.50417260 4.02049460 1 +C 0.52559685 4.49893035 12.06870311 1 +C 13.45746126 0.22419274 4.01929574 1 +C 8.24889452 0.68485017 13.19128199 2 +C 5.73665478 4.03842489 5.14101015 2 +C 1.25372326 4.03584723 13.18919788 2 +C 12.72310057 0.68732030 5.13807889 2 +C 9.24177858 1.68315415 13.00443507 3 +C 4.74119314 3.04028927 4.94867961 3 +C 2.24477277 3.04698520 13.00416198 3 +C 11.73134003 1.67767302 4.95358550 3 +C 9.47749947 2.18163934 11.70544273 4 +C 4.50066129 2.53984536 3.65135610 4 +C 2.49058954 2.54194196 11.70759034 4 +C 11.49092280 2.18069817 3.65318203 4 +C 8.75431350 1.71034040 10.62721254 5 +C 5.22123136 3.01235301 2.57468090 5 +C 1.76172537 3.01299006 10.62700235 5 +C 12.21565122 1.71277077 2.57586582 5 +C 8.00414914 0.18368208 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13.95327392 0.85455714 14.68684779 12 +C 0.02562872 3.87214807 6.63357924 12 +C 6.47655996 3.90633846 12.26040374 13 +C 7.50587781 0.81323877 4.21382308 13 +C 13.46661433 0.81454608 12.26022968 13 +C 0.51829025 3.90651642 4.20606677 13 +H 7.19901756 0.35361949 9.97727367 14 +H 6.78524624 4.37210094 1.92031447 14 +H 0.20360638 4.37170973 9.97342428 14 +H 13.77344528 0.35189495 1.92180689 14 +H 8.96112768 2.11014835 9.64398934 15 +H 5.01401834 2.61127792 1.58839964 15 +H 1.96900245 2.60999856 9.64377514 15 +H 12.01287679 2.11033162 1.59257239 15 +H 10.28630733 2.01307508 0.11554748 16 +H 3.69412200 2.70914019 8.16966774 16 +H 3.30077441 2.71040095 0.11355509 16 +H 10.68442056 2.01813779 8.16929214 16 +H 8.52224405 0.25179106 0.44392176 17 +H 5.45843739 4.46832405 8.49720695 17 +H 1.53239692 4.46840730 0.44573153 17 +H 12.44949376 0.25329242 8.49651064 17 +O 11.67857169 3.64534424 14.81290917 18 +O 2.30219597 1.07646808 6.75364291 18 +O 4.68712472 1.07967711 14.80442551 18 +O 9.29288154 3.64484719 6.75493365 18 +O 10.80171045 3.70727048 10.45225930 19 +O 3.17675472 1.01408643 2.40291731 19 +O 3.81001280 1.01704237 10.45877489 19 +O 10.16368485 3.70875325 2.40349967 19 +O 11.20407913 3.64006507 12.63797277 20 +O 2.77473300 1.08145817 4.58107778 20 +O 4.21762475 1.08455826 12.63645360 20 +O 9.76257405 3.64211524 4.58353399 20 +O 6.27762189 3.44996026 13.55952258 21 +O 7.70514603 1.27080697 5.50144040 21 +O 13.26422110 1.27378951 13.55532463 21 +O 0.71201356 3.44934189 5.50441137 21 +O 6.67559082 3.38396800 15.74202820 22 +O 7.30118388 1.33885939 7.68762606 22 +O 13.67125438 1.33336369 15.74522515 22 +O 0.31140736 3.38209007 7.68653582 22 +O 5.80512890 3.44690006 11.38407874 23 +O 8.18148231 1.27569396 3.33743971 23 +O 12.79293164 1.27937067 11.38925146 23 +O 1.18778260 3.44482575 3.33786606 23 +96 +Lattice="13.99014473568909 0.0 0.0 0.0 4.71569364374931 0.0 0.0 0.0 16.081520803324576" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.77307627 0.72650271 10.81187877 0 +C 6.20905467 3.99716356 2.75446976 0 +C 0.78289521 3.99353218 10.81377015 0 +C 13.20134334 0.73113256 2.75500868 0 +C 7.51462814 0.22140551 12.07693373 1 +C 6.46309659 4.50045216 4.01899281 1 +C 0.52499217 4.50213822 12.07194550 1 +C 13.45855764 0.22427568 4.02207442 1 +C 8.24583848 0.68657060 13.19090549 2 +C 5.73498357 4.03440494 5.13891385 2 +C 1.25183322 4.03411725 13.18964574 2 +C 12.72563576 0.68659847 5.13770157 2 +C 9.23653761 1.68099319 13.00900524 3 +C 4.74352462 3.04220187 4.94986816 3 +C 2.24691397 3.04640851 13.00541320 3 +C 11.73089594 1.68089607 4.95653854 3 +C 9.48137071 2.18349217 11.70811196 4 +C 4.49901115 2.53843507 3.65321194 4 +C 2.49018611 2.54229534 11.70931485 4 +C 11.49232621 2.18275185 3.65596790 4 +C 8.75413057 1.71394009 10.63017297 5 +C 5.22441976 3.01304752 2.57540916 5 +C 1.76789109 3.01534987 10.63390712 5 +C 12.21241760 1.70791914 2.57445166 5 +C 8.00196273 0.18839483 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13.95273394 0.84529642 14.69082959 12 +C 0.03235612 3.87335320 6.63483685 12 +C 6.47374016 3.90848359 12.26300431 13 +C 7.50435035 0.81319622 4.20728960 13 +C 13.46505021 0.81368837 12.26407099 13 +C 0.51601521 3.91095135 4.20999215 13 +H 7.20125600 0.34867833 9.97377364 14 +H 6.78654724 4.37583251 1.92121280 14 +H 0.20601280 4.36968284 9.97819032 14 +H 13.77434328 0.35443016 1.92105392 14 +H 8.95907700 2.11391789 9.64654955 15 +H 5.02186914 2.60963553 1.59059795 15 +H 1.97272431 2.61041954 9.64605278 15 +H 12.00926882 2.11580833 1.59280108 15 +H 10.29064714 2.01816323 0.11585059 16 +H 3.69087175 2.70876184 8.16876755 16 +H 3.29775546 2.70974887 0.11348433 16 +H 10.68679454 2.01442749 8.17219350 16 +H 8.51784142 0.25147018 0.44029087 17 +H 5.45809688 4.46520072 8.50179297 17 +H 1.52963607 4.46470162 0.44646391 17 +H 12.44922563 0.25263963 8.49938136 17 +O 11.68000133 3.64352676 14.81100761 18 +O 2.30257853 1.08221202 6.75553767 18 +O 4.69163969 1.07884645 14.80514226 18 +O 9.29820847 3.64327936 6.75397141 18 +O 10.80148033 3.70734757 10.45598024 19 +O 3.17830663 1.01677407 2.40598944 19 +O 3.81232502 1.01254544 10.45279899 19 +O 10.16681977 3.70406403 2.40383035 19 +O 11.20438994 3.64025770 12.63826520 20 +O 2.77227988 1.08022516 4.58632570 20 +O 4.21643307 1.08115866 12.64231140 20 +O 9.76293280 3.64018179 4.58430408 20 +O 6.27106948 3.45499864 13.55879656 21 +O 7.70126300 1.27700605 5.50583621 21 +O 13.26871389 1.27107174 13.55821587 21 +O 0.70973897 3.45244803 5.50369280 21 +O 6.68021278 3.38623012 15.74149431 22 +O 7.30157243 1.34017072 7.68577161 22 +O 13.67222988 1.34299896 15.74255264 22 +O 0.31251202 3.38158805 7.68547130 22 +O 5.80080991 3.44991024 11.38804475 23 +O 8.17999849 1.27419514 3.33418547 23 +O 12.79468966 1.27799786 11.38874782 23 +O 1.18689470 3.44719616 3.33555777 23 +96 +Lattice="13.95838204387262 0.0 0.0 0.0 4.723605740116625 0.0 0.0 0.0 16.09023881778677" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.76851955 0.72774283 10.80828889 0 +C 6.21511192 3.99122775 2.75772872 0 +C 0.78012262 3.99245148 10.81069604 0 +C 13.19987071 0.72909955 2.76472521 0 +C 7.51544067 0.21976716 12.07560605 1 +C 6.46422116 4.50079439 4.02357578 1 +C 0.52322832 4.50085725 12.07244225 1 +C 13.45565283 0.22283569 4.01874518 1 +C 8.24307093 0.68756973 13.18975629 2 +C 5.73442134 4.03183015 5.13738717 2 +C 1.25277668 4.03998447 13.18574427 2 +C 12.72777432 0.68892402 5.14076519 2 +C 9.24015237 1.67858517 13.00529979 3 +C 4.74307881 3.04193024 4.95357104 3 +C 2.24441151 3.04649497 13.00857633 3 +C 11.73156863 1.68183467 4.95195686 3 +C 9.47925143 2.18231009 11.70967514 4 +C 4.49894676 2.54014705 3.65382559 4 +C 2.49162023 2.54383967 11.70602493 4 +C 11.49138252 2.18259675 3.64984253 4 +C 8.75487863 1.71084767 10.62893953 5 +C 5.22581305 3.00740193 2.57568113 5 +C 1.76385185 3.00874339 10.63019835 5 +C 12.21717675 1.70968472 2.57745864 5 +C 8.00075372 0.18658724 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13.95476914 0.85074031 14.68800088 12 +C 0.02285336 3.87372999 6.63600589 12 +C 6.47654043 3.90813714 12.26685400 13 +C 7.50585619 0.81154791 4.21160987 13 +C 13.46344920 0.81154948 12.26324411 13 +C 0.51809410 3.90928839 4.21062593 13 +H 7.20553788 0.35474505 9.97863749 14 +H 6.78010133 4.37100305 1.92349599 14 +H 0.20510162 4.36823247 9.97610309 14 +H 13.77428231 0.35158637 1.92433411 14 +H 8.96489958 2.11389351 9.64441215 15 +H 5.02013036 2.61173385 1.59338405 15 +H 1.96822336 2.60912748 9.64622796 15 +H 12.01082113 2.11536283 1.59366925 15 +H 10.28386269 2.01410352 0.11165247 16 +H 3.69853343 2.70781994 8.16906421 16 +H 3.29825125 2.70668269 0.11180969 16 +H 10.68400277 2.01535208 8.17118121 16 +H 8.52275633 0.25297397 0.44545893 17 +H 5.46172564 4.46532964 8.49718381 17 +H 1.52623398 4.46843693 0.44327129 17 +H 12.44752118 0.25384223 8.49796176 17 +O 11.67737524 3.64516648 14.80909912 18 +O 2.30041404 1.07790507 6.75920326 18 +O 4.68843006 1.07671168 14.80800029 18 +O 9.28975194 3.64702662 6.75524201 18 +O 10.80546799 3.70981574 10.45630982 19 +O 3.18003385 1.01572604 2.40051012 19 +O 3.81030897 1.01429782 10.44984511 19 +O 10.17238254 3.70397502 2.40181739 19 +O 11.20256075 3.63642988 12.63808581 20 +O 2.77471765 1.08179145 4.58604493 20 +O 4.21367168 1.08299368 12.63941524 20 +O 9.76510028 3.64031902 4.58602144 20 +O 6.27743279 3.45102831 13.55267793 21 +O 7.70372566 1.27326748 5.50422627 21 +O 13.26850489 1.27667833 13.55816930 21 +O 0.71463036 3.44877555 5.50262590 21 +O 6.67884196 3.38127022 15.74084165 22 +O 7.29890172 1.33916276 7.68420023 22 +O 13.66667502 1.33804504 15.73847642 22 +O 0.30907883 3.38218007 7.68662443 22 +O 5.80636064 3.45021556 11.39023154 23 +O 8.17607085 1.27928265 3.33174403 23 +O 12.78995951 1.27653898 11.38860727 23 +O 1.18611240 3.44723196 3.33149968 23 +96 +Lattice="13.974381512347462 0.0 0.0 0.0 4.71678152623762 0.0 0.0 0.0 16.113622266886342" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.77344302 0.72884294 10.81327333 0 +C 6.20728984 3.99461230 2.75881591 0 +C 0.77881523 3.99383179 10.81296008 0 +C 13.20083467 0.72493526 2.76158280 0 +C 7.51731545 0.22607949 12.07451431 1 +C 6.46464864 4.49961960 4.01750013 1 +C 0.52709104 4.49837899 12.07175702 1 +C 13.45554296 0.22558069 4.02148107 1 +C 8.24154176 0.68650527 13.19257569 2 +C 5.73671432 4.03328658 5.13721630 2 +C 1.25504066 4.03941462 13.18840236 2 +C 12.72612420 0.68630262 5.13232929 2 +C 9.23696963 1.67818408 13.00780903 3 +C 4.74157352 3.03900619 4.95329346 3 +C 2.24778661 3.03873861 13.00396776 3 +C 11.73100400 1.67851894 4.95191611 3 +C 9.47608327 2.18151651 11.70970375 4 +C 4.50170139 2.54345972 3.65649086 4 +C 2.49397337 2.53848914 11.70933015 4 +C 11.48609314 2.18076835 3.64971782 4 +C 8.75815472 1.71412063 10.62858715 5 +C 5.22904711 3.01045060 2.57591412 5 +C 1.76570620 3.00958112 10.63000558 5 +C 12.21986398 1.70885495 2.57758562 5 +C 8.00126052 0.19038946 14.48990375 6 +C 5.98080419 4.53809705 6.43592978 6 +C 1.00803944 4.53976806 14.48576371 6 +C 12.97027714 0.18780971 6.43350308 6 +C 9.96770885 2.14896315 14.12184585 7 +C 4.01153109 2.57023480 6.06628005 7 +C 2.97561543 2.57559123 14.11975649 7 +C 11.00480730 2.14507286 6.06820531 7 +C 9.71482402 1.63890624 15.38261137 8 +C 4.27241001 3.08423583 7.32694378 8 +C 2.72267999 3.08354421 15.38603527 8 +C 11.25837460 1.63963148 7.32820068 8 +C 8.72833577 0.65801924 15.56624179 9 +C 5.25358222 4.06485051 7.51556298 9 +C 1.73490536 4.06686557 15.56929620 9 +C 12.24553986 0.65545792 7.51694787 9 +C 10.51831903 3.22011967 11.50621343 10 +C 3.45717318 1.50443632 3.45508603 10 +C 3.52921024 1.50454866 11.50644767 10 +C 10.44987050 3.21879240 3.45870765 10 +C 11.01055854 3.18155958 13.93465050 11 +C 2.97109258 1.53935873 5.88187151 11 +C 4.01711684 1.53663873 13.93137945 11 +C 9.96280791 3.18300622 5.88272506 11 +C 6.96137776 3.87400084 14.68946140 12 +C 7.01759106 0.85259814 6.63615908 12 +C 13.95150118 0.85312465 14.68578480 12 +C 0.02760682 3.87237332 6.63600843 12 +C 6.47242526 3.90867137 12.26265151 13 +C 7.50908121 0.81257376 4.20967784 13 +C 13.46391156 0.81145276 12.26893980 13 +C 0.51624624 3.90543045 4.21266017 13 +H 7.19397525 0.35373988 9.97714412 14 +H 6.78308708 4.36922613 1.92056173 14 +H 0.20562651 4.36656597 9.97245934 14 +H 13.77467039 0.35523136 1.92317823 14 +H 8.96577885 2.11476736 9.64428512 15 +H 5.01870779 2.60534929 1.58983129 15 +H 1.96919003 2.61048619 9.64687247 15 +H 12.00818102 2.11190408 1.58852355 15 +H 10.28610980 2.01623685 0.11537448 16 +H 3.69275759 2.71185644 8.17049722 16 +H 3.29573241 2.70624024 0.11366135 16 +H 10.68529237 2.01564123 8.16890875 16 +H 8.52253167 0.25845099 0.44653731 17 +H 5.45983895 4.46856588 8.49656182 17 +H 1.52905401 4.47196500 0.44294947 17 +H 12.45497931 0.25462167 8.49799050 17 +O 11.68104177 3.64455120 14.80874295 18 +O 2.30175142 1.07754061 6.75404522 18 +O 4.68670921 1.08224424 14.80749093 18 +O 9.29658613 3.63850334 6.75445643 18 +O 10.80429850 3.70714569 10.45788228 19 +O 3.17928415 1.01468532 2.40295964 19 +O 3.81887141 1.01586093 10.45610712 19 +O 10.16732378 3.70809967 2.39911024 19 +O 11.20505951 3.64643848 12.64065196 20 +O 2.77682977 1.08461251 4.58902040 20 +O 4.21637736 1.08677122 12.64065772 20 +O 9.76621956 3.64479066 4.57955252 20 +O 6.27602946 3.45126651 13.55594251 21 +O 7.70324662 1.27100076 5.50306776 21 +O 13.27380930 1.27382767 13.55785829 21 +O 0.71608110 3.45014330 5.50650523 21 +O 6.68069671 3.38717785 15.73768879 22 +O 7.30269594 1.33982636 7.68482479 22 +O 13.67274205 1.33760588 15.74447354 22 +O 0.31168195 3.38509921 7.68758824 22 +O 5.80604597 3.44299423 11.38877903 23 +O 8.17547081 1.27657177 3.33505692 23 +O 12.79585313 1.27407075 11.39271807 23 +O 1.19159347 3.44669427 3.33512877 23 +96 +Lattice="13.977612629392398 0.0 0.0 0.0 4.71930863456044 0.0 0.0 0.0 16.11259541941582" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.76956283 0.72898457 10.81083455 0 +C 6.21299849 3.99429771 2.75607037 0 +C 0.77755396 3.99656787 10.81379964 0 +C 13.19933833 0.72924961 2.75941147 0 +C 7.51629690 0.22300465 12.07182004 1 +C 6.46633566 4.49948224 4.02440621 1 +C 0.52651277 4.50094010 12.07220810 1 +C 13.45612359 0.22261986 4.01825366 1 +C 8.24879094 0.68897727 13.19495799 2 +C 5.73458833 4.03865476 5.13469151 2 +C 1.25192349 4.03621400 13.19128701 2 +C 12.72225831 0.68562882 5.13960029 2 +C 9.24369311 1.68251222 13.00468315 3 +C 4.74364622 3.04007663 4.95298816 3 +C 2.24557380 3.04260924 13.00500797 3 +C 11.73410866 1.67979350 4.95453322 3 +C 9.48066323 2.18398181 11.70919791 4 +C 4.49568782 2.54106954 3.65407205 4 +C 2.48891394 2.54138625 11.70419239 4 +C 11.49148921 2.18325235 3.65466258 4 +C 8.76134367 1.71192969 10.62917850 5 +C 5.22345048 3.01262027 2.57343072 5 +C 1.76820406 3.01051106 10.62938165 5 +C 12.21997807 1.71374211 2.57611960 5 +C 8.00468609 0.18631700 14.49059904 6 +C 5.97933717 4.53463983 6.43633427 6 +C 1.01324204 4.53588853 14.48637440 6 +C 12.96856536 0.18112600 6.43401706 6 +C 9.96498444 2.15087086 14.12063859 7 +C 4.01007044 2.57868826 6.06805851 7 +C 2.97704351 2.57716527 14.12236695 7 +C 11.00312906 2.14848722 6.06961780 7 +C 9.71220111 1.64043320 15.38117329 8 +C 4.26821901 3.08393213 7.33128436 8 +C 2.72423041 3.08200145 15.38680637 8 +C 11.25757946 1.64088311 7.32908106 8 +C 8.72707710 0.65678337 15.57193200 9 +C 5.25495501 4.06202248 7.51297656 9 +C 1.73328398 4.06774402 15.57046395 9 +C 12.24344738 0.65869004 7.51347603 9 +C 10.52074411 3.22303520 11.50711509 10 +C 3.45831392 1.50553587 3.45559844 10 +C 3.53088738 1.50622388 11.50637458 10 +C 10.44712778 3.22149146 3.45353293 10 +C 11.00604398 3.18011227 13.93592225 11 +C 2.97256423 1.54105577 5.88185165 11 +C 4.01677831 1.53786776 13.93149898 11 +C 9.96014458 3.18207058 5.87796410 11 +C 6.96306252 3.87129437 14.68833189 12 +C 7.01937437 0.85386046 6.63853404 12 +C 13.95368283 0.85120625 14.68737549 12 +C 0.02971956 3.87578755 6.63373524 12 +C 6.47575062 3.90801363 12.26258343 13 +C 7.50726664 0.81345500 4.21151374 13 +C 13.46115531 0.81279816 12.26269886 13 +C 0.51407268 3.90955450 4.20613345 13 +H 7.19648849 0.34969656 9.97489361 14 +H 6.78566895 4.37510749 1.92417367 14 +H 0.20952577 4.37033983 9.97994121 14 +H 13.77444609 0.35234889 1.91890565 14 +H 8.96241413 2.11557004 9.64401113 15 +H 5.01815468 2.60884725 1.59123624 15 +H 1.97014994 2.60686817 9.64850918 15 +H 12.00503014 2.11114821 1.59274360 15 +H 10.28865332 2.01521712 0.11374694 16 +H 3.69461543 2.70683381 8.16978659 16 +H 3.29486701 2.70521725 0.11332407 16 +H 10.68516989 2.01842701 8.17140097 16 +H 8.51992329 0.25213212 0.44088662 17 +H 5.46482977 4.46679972 8.49844834 17 +H 1.53464527 4.46618078 0.44354169 17 +H 12.44923886 0.25295427 8.49921151 17 +O 11.68098884 3.64031471 14.81005696 18 +O 2.30176352 1.07901215 6.75485705 18 +O 4.68524287 1.07790820 14.80565312 18 +O 9.29701607 3.64937765 6.75460291 18 +O 10.80041196 3.71038251 10.45501431 19 +O 3.18175272 1.01969348 2.40572322 19 +O 3.81171154 1.01307018 10.45395825 19 +O 10.16809096 3.70573926 2.40465266 19 +O 11.20696996 3.64087614 12.63737555 20 +O 2.77684739 1.08522532 4.58051119 20 +O 4.21557431 1.08147725 12.63660794 20 +O 9.76508596 3.64125228 4.58899319 20 +O 6.27743236 3.44971370 13.55523905 21 +O 7.70532296 1.27074831 5.50427480 21 +O 13.26934693 1.27254377 13.55711648 21 +O 0.71275943 3.45267870 5.50448489 21 +O 6.68045528 3.38449056 15.74011177 22 +O 7.30171860 1.33893547 7.68993990 22 +O 13.67148380 1.33569050 15.74039571 22 +O 0.31301269 3.38307134 7.68646536 22 +O 5.80624501 3.44474232 11.38875739 23 +O 8.17819090 1.27784265 3.33285527 23 +O 12.79169449 1.27927731 11.38687439 23 +O 1.18622270 3.45258692 3.33412354 23 +96 +Lattice="13.983095790562698 0.0 0.0 0.0 4.7268171067957505 0.0 0.0 0.0 16.10514190059788" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.77043498 0.72712978 10.81848454 0 +C 6.21088726 3.99547626 2.76314076 0 +C 0.77697011 3.99391074 10.81347672 0 +C 13.20116362 0.72520562 2.75915052 0 +C 7.51454685 0.22361014 12.07068601 1 +C 6.46398894 4.50340756 4.02509906 1 +C 0.52152425 4.50227671 12.07221342 1 +C 13.45408916 0.22031645 4.02000937 1 +C 8.24605187 0.68968748 13.19131188 2 +C 5.73626158 4.03501033 5.13749335 2 +C 1.25514781 4.03359302 13.19116601 2 +C 12.72729703 0.68798023 5.13828621 2 +C 9.23947325 1.68344988 13.00510582 3 +C 4.74535411 3.04194733 4.95078324 3 +C 2.24880688 3.04342365 13.00590167 3 +C 11.73520230 1.68301342 4.95295360 3 +C 9.48035160 2.18188966 11.71059722 4 +C 4.50029149 2.53805945 3.65245240 4 +C 2.48936317 2.54355799 11.70720260 4 +C 11.49529318 2.18358017 3.65427047 4 +C 8.75484205 1.71331346 10.62849049 5 +C 5.22324541 3.01322525 2.57560635 5 +C 1.76801930 3.01179261 10.62264368 5 +C 12.21729749 1.70695107 2.57901311 5 +C 8.00567161 0.18548546 14.48622353 6 +C 5.97617561 4.53860938 6.43492248 6 +C 1.00981962 4.53611777 14.49348626 6 +C 12.97051904 0.18810362 6.43710813 6 +C 9.96965860 2.14872532 14.12031356 7 +C 4.01303460 2.57504574 6.06686200 7 +C 2.97948339 2.57562396 14.12172296 7 +C 11.00241828 2.14503112 6.07020938 7 +C 9.71231360 1.63973967 15.38438343 8 +C 4.26870932 3.08405308 7.33021280 8 +C 2.71894282 3.08369113 15.38439408 8 +C 11.26031496 1.63892627 7.33545922 8 +C 8.72414440 0.65894325 15.56749779 9 +C 5.25291681 4.06760166 7.51331691 9 +C 1.73123145 4.06317374 15.56841691 9 +C 12.24945053 0.65401346 7.51390737 9 +C 10.52307186 3.22052249 11.50705666 10 +C 3.45789245 1.49995596 3.45277555 10 +C 3.52856066 1.49891123 11.50411414 10 +C 10.45219476 3.21825459 3.45276009 10 +C 11.00782970 3.18090628 13.93547384 11 +C 2.97582168 1.54500885 5.88153779 11 +C 4.01995748 1.54364588 13.93728423 11 +C 9.96588156 3.18542685 5.87853633 11 +C 6.95940498 3.87432608 14.68830096 12 +C 7.01779945 0.84874653 6.63215609 12 +C 13.95655658 0.85177047 14.68613278 12 +C 0.02834534 3.87305011 6.63622546 12 +C 6.47903050 3.90867191 12.26010871 13 +C 7.50693681 0.81290764 4.21074011 13 +C 13.46496480 0.81512418 12.26169951 13 +C 0.51732876 3.90761024 4.21067021 13 +H 7.19569332 0.35041510 9.97633081 14 +H 6.78295835 4.37341151 1.92275676 14 +H 0.20695945 4.37041433 9.97508537 14 +H 13.76965644 0.35564039 1.91995083 14 +H 8.96405279 2.11179244 9.64510667 15 +H 5.01848154 2.60756368 1.59159286 15 +H 1.97253139 2.60895746 9.64260416 15 +H 12.00815235 2.11377561 1.59453730 15 +H 10.28826126 2.01632444 0.11215663 16 +H 3.69652958 2.70747123 8.16729353 16 +H 3.29797683 2.70879651 0.11549467 16 +H 10.68238417 2.01431986 8.16402539 16 +H 8.52124905 0.25546393 0.44605799 17 +H 5.46055841 4.46687769 8.50213992 17 +H 1.52806647 4.46471590 0.44261299 17 +H 12.45170640 0.25462106 8.49644213 17 +O 11.67610644 3.64778588 14.80647364 18 +O 2.29987767 1.07832866 6.75261204 18 +O 4.68764051 1.08158290 14.80686860 18 +O 9.29262916 3.64367502 6.75398726 18 +O 10.80487387 3.70898850 10.45467584 19 +O 3.17577783 1.01499872 2.40384724 19 +O 3.81255521 1.01501337 10.45140235 19 +O 10.17052506 3.70447273 2.39912621 19 +O 11.20466343 3.64102931 12.63837006 20 +O 2.77369276 1.08144895 4.58346433 20 +O 4.21101241 1.08157759 12.63672053 20 +O 9.76678366 3.64062781 4.58697109 20 +O 6.27885928 3.45268105 13.56067641 21 +O 7.70514269 1.27205545 5.50754953 21 +O 13.26568184 1.27234766 13.55989787 21 +O 0.71250319 3.45226926 5.50273504 21 +O 6.67870691 3.38476589 15.74244790 22 +O 7.30365910 1.33939702 7.68807441 22 +O 13.67176148 1.34059697 15.73795055 22 +O 0.30926377 3.38676792 7.68463143 22 +O 5.80543059 3.44620913 11.39085184 23 +O 8.17513611 1.27605001 3.33063830 23 +O 12.79438301 1.27833963 11.38526156 23 +O 1.18907052 3.44556286 3.33504781 23 +96 +Lattice="13.973705932440824 0.0 0.0 0.0 4.728099159029858 0.0 0.0 0.0 16.114923884762007" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.76875390 0.72949593 10.81354418 0 +C 6.20944285 3.98967988 2.76164671 0 +C 0.78151610 3.99185138 10.81671758 0 +C 13.20094032 0.73374272 2.76095146 0 +C 7.51459808 0.22502612 12.07465070 1 +C 6.46584040 4.50100705 4.02060629 1 +C 0.52631382 4.50264687 12.07519471 1 +C 13.46004864 0.21923460 4.01991756 1 +C 8.24566836 0.68547065 13.19467253 2 +C 5.73866376 4.03459890 5.13892243 2 +C 1.25206774 4.03169478 13.19309363 2 +C 12.72962811 0.68835250 5.13768082 2 +C 9.23428318 1.67860706 13.00426053 3 +C 4.74238977 3.04572220 4.95068971 3 +C 2.24684031 3.04476352 13.00501683 3 +C 11.72926262 1.68319009 4.94993542 3 +C 9.47984899 2.17980697 11.70824279 4 +C 4.50219451 2.54014741 3.65487672 4 +C 2.48959997 2.54620215 11.71079678 4 +C 11.48891819 2.18329379 3.65608998 4 +C 8.75676642 1.70945052 10.62866539 5 +C 5.22670784 3.01294832 2.57366503 5 +C 1.76636251 3.00969173 10.62426750 5 +C 12.21592340 1.71326663 2.57656440 5 +C 8.00488500 0.19034456 14.48961295 6 +C 5.97785831 4.53655574 6.43213875 6 +C 1.01107466 4.53645839 14.48921726 6 +C 12.97218827 0.18169149 6.43705129 6 +C 9.96617811 2.14812673 14.12228734 7 +C 4.01120342 2.57869591 6.06679858 7 +C 2.97810246 2.57542277 14.12083368 7 +C 11.00421622 2.15060818 6.06999934 7 +C 9.71326430 1.64452825 15.38334990 8 +C 4.26692783 3.08012266 7.33020454 8 +C 2.72311832 3.08076089 15.37900856 8 +C 11.25772966 1.64107256 7.32894973 8 +C 8.72476742 0.65492528 15.56631369 9 +C 5.25704705 4.06612053 7.51030041 9 +C 1.73788184 4.06477974 15.57261704 9 +C 12.24375483 0.65718725 7.51437868 9 +C 10.52047358 3.21928344 11.50801032 10 +C 3.46057665 1.50269721 3.45361048 10 +C 3.52673894 1.50275320 11.50641390 10 +C 10.45054856 3.21817366 3.45412831 10 +C 11.00974946 3.18202958 13.93360588 11 +C 2.97276388 1.53967745 5.87962953 11 +C 4.01908284 1.53658675 13.93487049 11 +C 9.96155595 3.17448208 5.88114497 11 +C 6.96029428 3.87435846 14.68631206 12 +C 7.01745351 0.85221932 6.63328283 12 +C 13.95120402 0.85047735 14.69156934 12 +C 0.02992868 3.87549463 6.63591929 12 +C 6.47513485 3.91113882 12.26423472 13 +C 7.50505816 0.81609783 4.20841389 13 +C 13.46266439 0.81466030 12.26278745 13 +C 0.51835344 3.90937116 4.20856097 13 +H 7.19623115 0.35164278 9.97449531 14 +H 6.78736124 4.37111135 1.92093431 14 +H 0.20520055 4.36886378 9.97479893 14 +H 13.77166635 0.35427796 1.92116545 14 +H 8.96346394 2.11536406 9.64612962 15 +H 5.01671682 2.60715273 1.59381311 15 +H 1.97333537 2.60680553 9.64331555 15 +H 12.01186831 2.11338332 1.59650983 15 +H 10.28754899 2.01775647 0.11419137 16 +H 3.69350356 2.70418025 8.16178611 16 +H 3.29843579 2.70919000 0.11325351 16 +H 10.68730468 2.01240765 8.17134343 16 +H 8.52186945 0.25914459 0.44020048 17 +H 5.46327258 4.46977211 8.49818393 17 +H 1.52842543 4.46849129 0.44456279 17 +H 12.44917537 0.25234004 8.49504039 17 +O 11.67742491 3.64703599 14.81051539 18 +O 2.30606520 1.07969675 6.75118819 18 +O 4.68650073 1.07602583 14.80729006 18 +O 9.29581402 3.64409822 6.75345394 18 +O 10.80422509 3.70943886 10.45759666 19 +O 3.17576807 1.01333778 2.40097109 19 +O 3.81425285 1.01572989 10.45327003 19 +O 10.17254078 3.70658873 2.40171212 19 +O 11.20528658 3.63912130 12.63819000 20 +O 2.77552361 1.08273291 4.58552393 20 +O 4.21386275 1.08008231 12.64071157 20 +O 9.76536109 3.64340265 4.58583167 20 +O 6.28329426 3.45045904 13.55428582 21 +O 7.70289093 1.27513182 5.50877307 21 +O 13.27166362 1.27392021 13.56155901 21 +O 0.71095751 3.44944255 5.50249490 21 +O 6.68130078 3.38652141 15.74101570 22 +O 7.30199516 1.33861178 7.68667188 22 +O 13.67072985 1.34309036 15.74201345 22 +O 0.31178384 3.38604387 7.68894420 22 +O 5.80251812 3.45114351 11.38840834 23 +O 8.17700994 1.27586732 3.33660564 23 +O 12.79408908 1.27685807 11.39252888 23 +O 1.18475521 3.44309624 3.33810146 23 +96 +Lattice="13.975242734248152 0.0 0.0 0.0 4.729606594601034 0.0 0.0 0.0 16.09451576657686" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.77322401 0.72682824 10.81313117 0 +C 6.21235982 3.99347031 2.75961251 0 +C 0.77899796 3.99131418 10.81532980 0 +C 13.20324065 0.72647218 2.75922492 0 +C 7.51647600 0.22167943 12.07386068 1 +C 6.46230774 4.50207519 4.02122917 1 +C 0.52551066 4.49742917 12.07808776 1 +C 13.45634662 0.22139862 4.02548247 1 +C 8.24372602 0.68485840 13.19027518 2 +C 5.73196405 4.03734575 5.13680007 2 +C 1.25171961 4.03739726 13.18749385 2 +C 12.72871799 0.68348825 5.13625158 2 +C 9.23634358 1.68373369 13.00924269 3 +C 4.74113261 3.04450706 4.95144795 3 +C 2.24985017 3.04094945 13.00148594 3 +C 11.72829264 1.68132517 4.95686748 3 +C 9.48170392 2.18094311 11.71171038 4 +C 4.50032731 2.54121217 3.65455571 4 +C 2.49035693 2.54029482 11.70423831 4 +C 11.49136741 2.18190270 3.65665538 4 +C 8.75499137 1.70688716 10.62880549 5 +C 5.22887943 3.01110093 2.57359128 5 +C 1.76270008 3.00961277 10.62835769 5 +C 12.21290097 1.71448654 2.57494689 5 +C 8.00184801 0.18964964 14.49217983 6 +C 5.97881963 4.53740233 6.43701463 6 +C 1.01072490 4.53269182 14.49028532 6 +C 12.97174117 0.18736640 6.43331191 6 +C 9.96694737 2.14503700 14.12123056 7 +C 4.01641027 2.58015887 6.06994412 7 +C 2.97816006 2.57825468 14.12187233 7 +C 11.00379608 2.14485198 6.06832494 7 +C 9.71835329 1.64275610 15.38251780 8 +C 4.26653842 3.08035405 7.33066734 8 +C 2.72373213 3.07906227 15.38436730 8 +C 11.25677066 1.64400111 7.33018172 8 +C 8.73073048 0.65629758 15.56675228 9 +C 5.25467364 4.06813704 7.51520852 9 +C 1.73369186 4.06618798 15.56744486 9 +C 12.24349643 0.65587346 7.51784663 9 +C 10.51896160 3.21727916 11.50931757 10 +C 3.46135848 1.50376309 3.45618947 10 +C 3.53047398 1.50474092 11.51004779 10 +C 10.45215008 3.21779039 3.45363644 10 +C 11.00757642 3.18318865 13.93099660 11 +C 2.96806967 1.54057635 5.87696943 11 +C 4.01393173 1.54121300 13.93181577 11 +C 9.96371811 3.18153533 5.87744842 11 +C 6.96020014 3.87121830 14.68790012 12 +C 7.01608537 0.85010457 6.63163112 12 +C 13.95345862 0.84672786 14.68807766 12 +C 0.02903042 3.87480559 6.63888776 12 +C 6.47057039 3.91044322 12.26565844 13 +C 7.50904430 0.81227592 4.21043477 13 +C 13.46864730 0.81100799 12.26402885 13 +C 0.51888839 3.90719426 4.21081691 13 +H 7.19397457 0.35109868 9.97339376 14 +H 6.78496401 4.36998497 1.92389791 14 +H 0.20381616 4.36989501 9.97736345 14 +H 13.77623661 0.34995469 1.92325292 14 +H 8.96084990 2.11407827 9.64609746 15 +H 5.02170414 2.61014232 1.58783762 15 +H 1.96840978 2.61151439 9.64484951 15 +H 12.01197255 2.11382835 1.59030393 15 +H 10.28881148 2.01388032 0.10979682 16 +H 3.69911235 2.70315147 8.16925006 16 +H 3.29804100 2.70774550 0.11062113 16 +H 10.68722097 2.01246460 8.16482966 16 +H 8.52000755 0.25716120 0.44464607 17 +H 5.46189505 4.46670869 8.49704167 17 +H 1.52782634 4.46699172 0.44530022 17 +H 12.44986567 0.25646233 8.49614625 17 +O 11.67728719 3.64458523 14.80743024 18 +O 2.30361280 1.07900024 6.75830060 18 +O 4.68766967 1.07809487 14.80554324 18 +O 9.29279116 3.64602219 6.75276262 18 +O 10.80293306 3.70940580 10.45515517 19 +O 3.17669709 1.01747077 2.40220508 19 +O 3.81347927 1.01791347 10.45799538 19 +O 10.16753092 3.70662863 2.40262320 19 +O 11.20520574 3.63671057 12.64111664 20 +O 2.77544103 1.08379198 4.58220091 20 +O 4.21792808 1.08083475 12.63802906 20 +O 9.76271916 3.64057926 4.58430639 20 +O 6.27689117 3.45165210 13.55811345 21 +O 7.70577343 1.27138170 5.50230515 21 +O 13.26771233 1.27382967 13.56075737 21 +O 0.71496208 3.44673184 5.50537050 21 +O 6.68317377 3.38368626 15.73970657 22 +O 7.30167668 1.33842996 7.68883543 22 +O 13.67033451 1.34266328 15.74197375 22 +O 0.30892042 3.38489639 7.68949825 22 +O 5.80275756 3.44620868 11.38346593 23 +O 8.17889020 1.27462859 3.33042410 23 +O 12.79052788 1.27544301 11.39031036 23 +O 1.18622454 3.44821249 3.33270313 23 +96 +Lattice="13.938414429710686 0.0 0.0 0.0 4.730881052725868 0.0 0.0 0.0 16.10452357892901" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.76965356 0.73030471 10.80871133 0 +C 6.20835505 3.99010469 2.76498780 0 +C 0.78285731 4.00015318 10.81483234 0 +C 13.20407989 0.72522646 2.76388614 0 +C 7.51284013 0.22078045 12.07355793 1 +C 6.46378481 4.50275602 4.02043738 1 +C 0.52475134 4.50037132 12.07740947 1 +C 13.45464706 0.22187389 4.02189930 1 +C 8.24015270 0.68701752 13.19237526 2 +C 5.73967604 4.03536394 5.13622775 2 +C 1.25659774 4.03450854 13.19124964 2 +C 12.72792881 0.68795652 5.13652080 2 +C 9.24009133 1.67786994 13.00418150 3 +C 4.74095592 3.04054423 4.95203844 3 +C 2.24890277 3.04279880 13.00495230 3 +C 11.73354778 1.68426961 4.95409585 3 +C 9.47410382 2.18465826 11.70326755 4 +C 4.49582571 2.54127095 3.65097572 4 +C 2.49412166 2.54254168 11.70563027 4 +C 11.48657902 2.18285247 3.65672653 4 +C 8.75602945 1.71533304 10.63021952 5 +C 5.22686757 3.01127361 2.57642169 5 +C 1.76485914 3.00774703 10.63454770 5 +C 12.21520740 1.71140127 2.57854803 5 +C 8.00185012 0.18691985 14.48978159 6 +C 5.97672437 4.54006518 6.43617859 6 +C 1.00979164 4.53873795 14.48961961 6 +C 12.96761887 0.18677798 6.43537512 6 +C 9.96813293 2.14719261 14.12349324 7 +C 4.01083421 2.57674720 6.06639252 7 +C 2.97804282 2.57377120 14.11700926 7 +C 11.00299148 2.15203773 6.07101719 7 +C 9.71349653 1.64636649 15.38284768 8 +C 4.26717627 3.08419024 7.33051779 8 +C 2.72269673 3.08123732 15.38313548 8 +C 11.26039192 1.63789226 7.32833865 8 +C 8.72989027 0.66297154 15.56328621 9 +C 5.25490857 4.06942374 7.51344794 9 +C 1.73515576 4.06855279 15.56615959 9 +C 12.24284093 0.65604437 7.51084205 9 +C 10.51448587 3.22174398 11.51166387 10 +C 3.46156647 1.50348224 3.45556068 10 +C 3.52897830 1.50002591 11.50519300 10 +C 10.45246398 3.21829967 3.45097030 10 +C 11.00552648 3.18483891 13.92999523 11 +C 2.97469856 1.54146124 5.87771660 11 +C 4.01757854 1.54073256 13.93420879 11 +C 9.96318083 3.18590409 5.88202325 11 +C 6.96183645 3.87198484 14.68647800 12 +C 7.01675641 0.85089732 6.62982130 12 +C 13.95364895 0.85062860 14.68795760 12 +C 0.02455952 3.87108128 6.63335378 12 +C 6.47390915 3.90331445 12.26222652 13 +C 7.50791039 0.81237450 4.20740792 13 +C 13.46613469 0.82025093 12.26433118 13 +C 0.51787344 3.90885218 4.21123503 13 +H 7.19768929 0.35082803 9.97605602 14 +H 6.78658810 4.36859378 1.92260395 14 +H 0.20872198 4.37236721 9.97516827 14 +H 13.77959685 0.35521563 1.92121124 14 +H 8.95752208 2.11248795 9.64572522 15 +H 5.01813104 2.60993752 1.59563325 15 +H 1.97329788 2.61288812 9.64235707 15 +H 12.00945354 2.11619030 1.59012865 15 +H 10.29071475 2.01283665 0.11291279 16 +H 3.69788322 2.70254093 8.16961283 16 +H 3.29309954 2.70479861 0.11444526 16 +H 10.68478967 2.01689468 8.16745225 16 +H 8.52010000 0.25273407 0.44455977 17 +H 5.45448559 4.46908807 8.49785521 17 +H 1.53338682 4.47080563 0.44075033 17 +H 12.45181878 0.25358121 8.49626097 17 +O 11.68030506 3.64548567 14.80884298 18 +O 2.30208764 1.07899745 6.75188337 18 +O 4.68670251 1.07992329 14.80520907 18 +O 9.29129154 3.64614004 6.75429049 18 +O 10.80117035 3.70843289 10.45831920 19 +O 3.17563313 1.01187321 2.40222358 19 +O 3.81061917 1.01447780 10.45414671 19 +O 10.16627886 3.70766151 2.40236352 19 +O 11.20299785 3.64309502 12.64115185 20 +O 2.77485866 1.08243490 4.58805396 20 +O 4.21201573 1.07960887 12.63726880 20 +O 9.76559248 3.64215172 4.58518347 20 +O 6.27296750 3.45285817 13.56050904 21 +O 7.70126381 1.27344376 5.50290756 21 +O 13.26661827 1.27069040 13.56127038 21 +O 0.71099381 3.45035291 5.50554362 21 +O 6.67776275 3.38276457 15.74041409 22 +O 7.30458611 1.33649969 7.68722838 22 +O 13.67068375 1.33878849 15.74375603 22 +O 0.31038621 3.38242849 7.68911276 22 +O 5.80672501 3.44513364 11.39044152 23 +O 8.17835167 1.27574337 3.33328682 23 +O 12.79636268 1.27730932 11.38642170 23 +O 1.18523533 3.45100769 3.33362964 23 +96 +Lattice="13.983355405414727 0.0 0.0 0.0 4.719307205795614 0.0 0.0 0.0 16.08954438361768" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 7.76945242 0.72722204 10.81056631 0 +C 6.21142129 3.99438688 2.75853378 0 +C 0.77561254 3.99413570 10.81252059 0 +C 13.20045352 0.72928805 2.76349267 0 +C 7.51601027 0.22384239 12.07847201 1 +C 6.46651375 4.50428121 4.01894177 1 +C 0.52459180 4.50373392 12.07591014 1 +C 13.45607342 0.22431264 4.02180209 1 +C 8.24498012 0.68730395 13.19164593 2 +C 5.73780583 4.03389071 5.13305999 2 +C 1.25319296 4.04048413 13.18521441 2 +C 12.72548378 0.68758954 5.13833108 2 +C 9.24155571 1.68279699 13.00821050 3 +C 4.74496983 3.04116462 4.95172418 3 +C 2.24746596 3.04360444 13.00446078 3 +C 11.73025730 1.68475008 4.95151422 3 +C 9.47967651 2.18395556 11.70473867 4 +C 4.49867370 2.53941871 3.64958432 4 +C 2.48472359 2.54085695 11.70597692 4 +C 11.48877029 2.18383183 3.65198483 4 +C 8.75959576 1.70735383 10.62279173 5 +C 5.22458037 3.01284416 2.57928312 5 +C 1.76426247 3.01111728 10.62864893 5 +C 12.22093139 1.70710489 2.57633636 5 +C 8.00155471 0.18429563 14.48796841 6 +C 5.97953907 4.53475207 6.43537419 6 +C 1.01263749 4.53833440 14.48778377 6 +C 12.96912517 0.18651805 6.43726734 6 +C 9.96774889 2.14905411 14.12302153 7 +C 4.00997915 2.57902802 6.06699181 7 +C 2.97813394 2.57672631 14.12396422 7 +C 11.00406905 2.14667294 6.06475790 7 +C 9.71636202 1.64087204 15.38239866 8 +C 4.27045936 3.08353705 7.33036675 8 +C 2.72392937 3.08242187 15.38089167 8 +C 11.25519958 1.64287004 7.33218665 8 +C 8.72810186 0.65801032 15.56956263 9 +C 5.25658222 4.06672313 7.51617591 9 +C 1.73841812 4.06459600 15.56921274 9 +C 12.24217745 0.65227887 7.51546318 9 +C 10.51893620 3.22349938 11.50511712 10 +C 3.46316386 1.50339474 3.45504980 10 +C 3.52693736 1.50929329 11.50727034 10 +C 10.45605059 3.21898473 3.45172467 10 +C 11.00693816 3.18566295 13.93211138 11 +C 2.97234370 1.54349589 5.88236845 11 +C 4.01602003 1.53972767 13.93688441 11 +C 9.96139092 3.18486495 5.88042470 11 +C 6.96019600 3.87304775 14.68717457 12 +C 7.01819847 0.84896661 6.63649792 12 +C 13.95329310 0.85277094 14.68607575 12 +C 0.02708338 3.87474607 6.63782253 12 +C 6.47632144 3.91067085 12.26133030 13 +C 7.50783802 0.81579294 4.21010015 13 +C 13.46607361 0.81337580 12.26473762 13 +C 0.51582355 3.90687486 4.20621203 13 +H 7.19883755 0.35024019 9.97292460 14 +H 6.78102718 4.37474898 1.92598722 14 +H 0.20413232 4.36611428 9.97348535 14 +H 13.77353895 0.35182396 1.92260564 14 +H 8.95960510 2.11291892 9.64628543 15 +H 5.01977322 2.61064703 1.59064274 15 +H 1.97104703 2.61144556 9.64246677 15 +H 12.01152394 2.11221174 1.59405493 15 +H 10.28236444 2.01664368 0.11311281 16 +H 3.69689362 2.70714703 8.16552357 16 +H 3.29780978 2.70551529 0.11173392 16 +H 10.68265384 2.01364036 8.16598925 16 +H 8.51916890 0.25731537 0.44609065 17 +H 5.46275724 4.47193655 8.49859765 17 +H 1.53005113 4.46481591 0.44291672 17 +H 12.45052149 0.25832140 8.49597148 17 +O 11.68218753 3.64799056 14.80728919 18 +O 2.30148836 1.07862407 6.75265181 18 +O 4.68569548 1.07734361 14.80893991 18 +O 9.28764121 3.64604550 6.75804200 18 +O 10.80579042 3.71148323 10.45212118 19 +O 3.17545191 1.01883590 2.40285483 19 +O 3.81544142 1.01576935 10.45682226 19 +O 10.16606845 3.70661260 2.40407815 19 +O 11.20590237 3.64086935 12.64015064 20 +O 2.77358219 1.07841323 4.58292058 20 +O 4.21442327 1.08554124 12.63612804 20 +O 9.76746723 3.64219195 4.58667182 20 +O 6.28058417 3.45066462 13.56033955 21 +O 7.70139901 1.27484989 5.50534552 21 +O 13.26531491 1.26743397 13.55770304 21 +O 0.71274697 3.45562126 5.50955846 21 +O 6.67766681 3.38578768 15.74058134 22 +O 7.30064610 1.33664874 7.68679637 22 +O 13.67119224 1.33816675 15.74235190 22 +O 0.31080785 3.38746347 7.68918630 22 +O 5.80507792 3.44751318 11.38777454 23 +O 8.17902313 1.27469200 3.33684704 23 +O 12.79439849 1.27631976 11.39311527 23 +O 1.18808254 3.44888937 3.33429291 23 diff --git a/folder_of_examples/example_set.xyz b/folder_of_examples/example_set.xyz new file mode 100644 index 0000000..41f2217 --- /dev/null +++ b/folder_of_examples/example_set.xyz @@ -0,0 +1,26128 @@ +48 +Lattice="8.2131 0.0 0.0 0.0 5.2167 0.0 4.27659699655101 0.0 11.779398245202973" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21" unit_cell=conventional pbc="T T T" +C 9.38515091 3.20608157 10.23214225 0 +C 3.10454609 0.59773157 1.54725600 0 +C 10.66049518 2.67614123 10.16861312 1 +C 1.82920182 0.06779123 1.61078512 1 +C 3.39326897 3.19725142 9.25856615 2 +C 9.09642802 0.58890142 2.52083210 2 +C 11.23462085 4.27071818 8.41047044 3 +C 1.25507615 1.66236818 3.36892781 3 +C 9.92642013 4.79602990 8.49318797 4 +C 2.56327686 2.18767990 3.28621028 4 +C 9.01692818 4.26982503 9.39171069 5 +C 3.47276881 1.66147503 2.38768756 5 +C 4.70146747 2.67201857 9.17596535 6 +C 7.78822953 0.06366857 2.60343289 6 +C 3.96755095 4.79200292 7.50060062 7 +C 8.52214605 2.18365292 4.27879762 7 +C 5.24283666 4.26194395 7.43698104 8 +C 7.24686033 1.65359395 4.34241721 8 +C 5.61121201 3.19810790 8.27763051 9 +C 6.87848498 0.58975790 3.50176773 9 +C 9.53305204 0.70102129 7.60943955 10 +C 2.95664496 3.30937129 4.16995869 10 +C 3.58438021 0.69661563 6.61171557 11 +C 8.90531678 3.30496563 5.16768267 11 +C 5.09491405 1.55020193 10.05970599 12 +C 7.39478295 4.15855193 1.71969225 12 +C 11.04364656 1.55464718 11.05740371 13 +C 1.44605043 4.16299718 0.72199454 13 +H 8.68047146 2.78761000 10.93885478 14 +H 3.80922554 0.17926000 0.84054346 14 +H 8.02117871 4.69163429 9.43402193 15 +H 4.46851828 2.08328429 2.34537631 15 +H 5.94765102 4.68048777 6.73046793 16 +H 6.54204598 2.07213777 5.04893032 16 +H 6.60690666 2.77644720 8.23518793 17 +H 5.88279034 0.16809720 3.54421032 17 +O 4.30610201 1.20973296 5.81025851 18 +O 8.18359499 3.81808296 5.96913974 18 +O 8.45533633 1.21593488 7.59859603 19 +O 4.03436067 3.82428488 4.18080222 19 +O 10.50060655 1.17467673 6.73452805 20 +O 1.98909045 3.78302673 5.04487020 20 +O 4.12730467 1.07669521 10.93448604 21 +O 8.36239232 3.68504521 0.84491221 21 +O 6.17255562 1.03525578 10.07032382 22 +O 6.31714138 3.64360578 1.70907442 22 +O 6.04530788 1.04177379 0.07956088 23 +O 6.44438912 3.65012379 11.69983736 23 +96 +Lattice="12.4736 0.0 0.0 0.0 5.2039 0.0 0.0 0.0 15.6762" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P n a 21" unit_cell=conventional pbc="T T T" +C 2.04600220 2.07820010 5.92571004 0 +C 10.42759780 3.12569990 13.76381004 0 +C 8.28280220 0.52374990 5.92571004 0 +C 4.19079780 4.68015010 13.76381004 0 +C 2.49961539 1.54841535 4.73209784 1 +C 9.97398461 3.65548465 12.57019784 1 +C 8.73641539 1.05353465 4.73209784 1 +C 3.73718461 4.15036535 12.57019784 1 +C 2.04974029 2.07315830 3.50054531 2 +C 10.42385971 3.13074170 11.33864531 2 +C 8.28654029 0.52879170 3.50054531 2 +C 4.18705971 4.67510830 11.33864531 2 +C 1.12748633 3.14992733 3.50079895 3 +C 11.34611367 2.05397267 11.33889895 3 +C 7.36428633 4.65592267 3.50079895 3 +C 5.10931367 0.54797733 11.33889895 3 +C 0.67807313 3.67477338 4.73242108 4 +C 11.79552687 1.52912662 12.57052108 4 +C 6.91487313 4.13107662 4.73242108 4 +C 5.55872687 1.07282338 12.57052108 4 +C 1.13202672 3.14514084 5.92595396 5 +C 11.34157328 2.05875916 13.76405396 5 +C 7.36882672 4.66070916 5.92595396 5 +C 5.10477328 0.54319084 13.76405396 5 +C 2.49913753 1.54818049 2.26902852 6 +C 9.97446247 3.65571951 10.10712852 6 +C 8.73593753 1.05376951 2.26902852 6 +C 3.73766247 4.15013049 10.10712852 6 +C 0.67768844 3.67471504 2.26923749 7 +C 11.79591156 1.52918496 10.10733749 7 +C 6.91448844 4.13113496 2.26923749 7 +C 5.55911156 1.07276504 10.10733749 7 +C 1.13130176 3.14493013 1.07562544 8 +C 11.34229824 2.05896987 8.91372544 8 +C 7.36810176 4.66091987 1.07562544 8 +C 5.10549824 0.54298013 8.91372544 8 +C 2.04536505 2.07784254 1.07540707 9 +C 10.42823495 3.12605746 8.91350707 9 +C 8.28216505 0.52410746 1.07540707 9 +C 4.19143495 4.67979254 8.91350707 9 +C 12.18821027 4.80001694 4.73820795 10 +C 0.28538973 0.40388306 12.57630795 10 +C 5.95141027 3.00583306 4.73820795 10 +C 6.52218973 2.19806694 12.57630795 10 +C 12.18734759 4.79944259 2.26373969 11 +C 0.28625241 0.40445741 10.10183969 11 +C 5.95054759 3.00640741 2.26373969 11 +C 6.52305241 2.19749259 10.10183969 11 +C 3.46260039 0.42293709 2.26324166 12 +C 9.01099961 4.78096291 10.10134166 12 +C 9.69940039 2.17901291 2.26324166 12 +C 2.77419961 3.02488709 10.10134166 12 +C 3.46351395 0.42361588 4.73777168 13 +C 9.01008605 4.78028412 12.57587168 13 +C 9.70031395 2.17833412 4.73777168 13 +C 2.77328605 3.02556588 12.57587168 13 +H 2.40726036 1.65682793 6.85484594 14 +H 10.06633964 3.54707207 14.69294594 14 +H 8.64406036 0.94512207 6.85484594 14 +H 3.82953964 4.25877793 14.69294594 14 +H 0.77131541 3.56674937 6.85512435 15 +H 11.70228459 1.63715063 14.69322435 15 +H 7.00811541 4.23910063 6.85512435 15 +H 5.46548459 0.96479937 14.69322435 15 +H 0.77012094 3.56634705 0.14648045 16 +H 11.70347906 1.63755295 7.98458045 16 +H 7.00692094 4.23950295 0.14648045 16 +H 5.46667906 0.96439705 7.98458045 16 +H 2.40604992 1.65629386 0.14630754 17 +H 10.06755008 3.54760614 7.98440754 17 +H 8.64284992 0.94565614 0.14630754 17 +H 3.83075008 4.25824386 7.98440754 17 +O 11.74638413 0.11178472 1.28089274 18 +O 0.72721587 5.09211528 9.11899274 18 +O 5.50958413 2.49016528 1.28089274 18 +O 6.96401587 2.71373472 9.11899274 18 +O 11.74611058 0.11107303 5.72096069 19 +O 0.72748942 5.09282697 13.55906069 19 +O 5.50931058 2.49087697 5.72096069 19 +O 6.96428942 2.71302303 13.55906069 19 +O 11.77907033 0.07314659 3.50082638 20 +O 0.69452967 5.13075341 11.33892638 20 +O 5.54227033 2.52880341 3.50082638 20 +O 6.93132967 2.67509659 11.33892638 20 +O 3.87189488 5.14989663 3.50060551 21 +O 8.60170512 0.05400337 11.33870551 21 +O 10.10869488 2.65595337 3.50060551 21 +O 2.36490512 2.54794663 11.33870551 21 +O 3.90458781 5.11186341 1.28033075 22 +O 8.56901219 0.09203659 9.11843075 22 +O 10.14138781 2.69398659 1.28033075 22 +O 2.33221219 2.50991341 9.11843075 22 +O 3.90459729 5.11139017 5.72043381 23 +O 8.56900271 0.09250983 13.55853381 23 +O 10.14139729 2.69445983 5.72043381 23 +O 2.33220271 2.50944017 13.55853381 23 +192 +Lattice="41.9259 0.0 0.0 0.0 5.0528 0.0 8.608023358501713 0.0 9.754169382858228" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C 2/c" unit_cell=conventional pbc="T T T" +C 23.32493317 4.24907925 5.11014096 0 +C 31.51300187 4.24907925 9.52111311 0 +C 44.28788317 1.72267925 5.11014096 0 +C 10.55005187 1.72267925 9.52111311 0 +C 27.20899019 0.80372075 4.64402842 0 +C 19.02092149 0.80372075 0.23305627 0 +C 6.24604019 3.33012075 4.64402842 0 +C 39.98387149 3.33012075 0.23305627 0 +C 22.64835884 4.78394435 6.19040293 1 +C 32.18957619 4.78394435 8.44085114 1 +C 43.61130884 2.25754435 6.19040293 1 +C 11.22662619 2.25754435 8.44085114 1 +C 27.88556451 0.26885565 3.56376645 1 +C 18.34434717 0.26885565 1.31331824 1 +C 6.92261451 2.79525565 3.56376645 1 +C 39.30729717 2.79525565 1.31331824 1 +C 21.37322559 4.29350564 6.54900609 2 +C 33.46470945 4.29350564 8.08224798 2 +C 42.33617559 1.76710564 6.54900609 2 +C 12.50175945 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11.35758248 3.83713396 6.58187794 21 +O 28.01652080 3.74206604 1.70479324 21 +O 18.21339087 3.74206604 3.17229145 21 +O 7.05357080 1.21566604 1.70479324 21 +O 39.17634087 1.21566604 3.17229145 21 +O 20.74910958 1.38396909 9.39068553 22 +O 34.08882546 1.38396909 5.24056855 22 +O 41.71205958 3.91036909 9.39068553 22 +O 13.12587546 3.91036909 5.24056855 22 +O 29.78481378 3.66883091 0.36348385 22 +O 16.44509790 3.66883091 4.51360084 22 +O 8.82186378 1.14243091 0.36348385 22 +O 37.40804790 1.14243091 4.51360084 22 +O 24.32679873 1.31192329 6.76226121 23 +O 30.51113631 1.31192329 7.86899287 23 +O 45.28974873 3.83832329 6.76226121 23 +O 9.54818631 3.83832329 7.86899287 23 +O 26.20712463 3.74087671 2.99190818 23 +O 20.02278705 3.74087671 1.88517651 23 +O 5.24417463 1.21447671 2.99190818 23 +O 40.98573705 1.21447671 1.88517651 23 +192 +Lattice="49.0788 0.0 0.0 0.0 5.1178 0.0 -9.71401886706039 0.0 8.293506935572838" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C 2/c" 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5.13647031 1.09617956 7.54305189 23 +O 9.81357969 2.90302044 3.25965189 23 +96 +Lattice="17.8582 0.0 0.0 0.0 4.6715 0.0 11.199276879586927 0.0 12.451030409743192" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C 2" unit_cell=conventional pbc="T T T" +C 9.26172850 1.59851989 2.75981671 0 +C 19.79574838 1.59851989 9.69121370 0 +C 18.19082850 3.93426989 2.75981671 0 +C 10.86664838 3.93426989 9.69121370 0 +C 10.19657764 1.07673679 3.63440423 1 +C 18.86089924 1.07673679 8.81662618 1 +C 19.12567764 3.41248679 3.63440423 1 +C 9.93179924 3.41248679 8.81662618 1 +C 11.53908460 1.51249440 3.58881652 2 +C 17.51839228 1.51249440 8.86221389 2 +C 20.46818460 3.84824440 3.58881652 2 +C 8.58929228 3.84824440 8.86221389 2 +C 11.91881289 2.49161614 2.63642999 3 +C 17.13866399 2.49161614 9.81460042 3 +C 2.98971289 0.15586614 2.63642999 3 +C 26.06776399 0.15586614 9.81460042 3 +C 10.94675054 3.01035010 1.75339457 4 +C 18.11072634 3.01035010 10.69763584 4 +C 2.01765054 0.67460010 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13.66363989 3.94999780 1.59778383 11 +C 15.39383699 3.94999780 10.85324658 11 +C 4.73453989 1.61424780 1.59778383 11 +C 24.32293699 1.61424780 10.85324658 11 +C 12.11999935 4.64182233 5.46906032 12 +C 16.93747753 4.64182233 6.98197009 12 +C 21.04909935 2.30607233 5.46906032 12 +C 8.00837753 2.30607233 6.98197009 12 +C 9.79431653 0.05400824 4.62772515 13 +C 19.26316035 0.05400824 7.82330526 13 +C 18.72341653 2.38975824 4.62772515 13 +C 10.33406035 2.38975824 7.82330526 13 +H 8.23992286 1.24670885 2.81667845 14 +H 20.81755402 1.24670885 9.63435196 14 +H 17.16902286 3.58245885 2.81667845 14 +H 11.88845402 3.58245885 9.63435196 14 +H 8.91356728 2.98350402 1.12717809 15 +H 20.14390960 2.98350402 11.32385232 15 +H 17.84266728 0.64775402 1.12717809 15 +H 11.21480960 0.64775402 11.32385232 15 +H 15.21783403 2.75748377 3.40883999 16 +H 13.83964285 2.75748377 9.04219042 16 +H 6.28873403 0.42173377 3.40883999 16 +H 22.76874285 0.42173377 9.04219042 16 +H 14.54432854 1.02072294 5.09836439 17 +H 14.51314833 1.02072294 7.35266602 17 +H 5.61522854 3.35647294 5.09836439 17 +H 23.44224833 3.35647294 7.35266602 17 +O 14.76875880 4.38660754 1.47663979 18 +O 14.28871808 4.38660754 10.97439062 18 +O 5.83965880 2.05085754 1.47663979 18 +O 23.21781808 2.05085754 10.97439062 18 +O 21.79569632 4.53489707 12.41662585 19 +O 7.26178056 4.53489707 0.03440456 19 +O 12.86659632 2.19914707 12.41662585 19 +O 16.19088056 2.19914707 0.03440456 19 +O 12.66918613 4.42590972 0.75502301 20 +O 16.38829075 4.42590972 11.69600740 20 +O 3.74008613 2.09015972 0.75502301 20 +O 25.31739075 2.09015972 11.69600740 20 +O 10.78866107 4.24966822 5.47034826 21 +O 18.26881581 4.24966822 6.98068215 21 +O 19.71776107 1.91391822 5.47034826 21 +O 9.33971581 1.91391822 6.98068215 21 +O 12.86155690 4.14053530 6.25990234 22 +O 16.19591998 4.14053530 6.19112807 22 +O 21.79065690 1.80478530 6.25990234 22 +O 7.26681998 1.80478530 6.19112807 22 +O 8.68922633 4.28912114 4.74905160 23 +O 20.36825055 4.28912114 7.70197881 23 +O 17.61832633 1.95337114 4.74905160 23 +O 11.43915055 1.95337114 7.70197881 23 +192 +Lattice="5.3448 0.0 0.0 0.0 12.2552 0.0 0.0 0.0 31.8928" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P b c a" unit_cell=conventional pbc="T T T" +C 3.20332956 11.48858785 22.20127462 0 +C 4.81387044 0.76661215 6.25487462 0 +C 2.14147044 5.36098785 25.63792538 0 +C 0.53092956 6.89421215 9.69152538 0 +C 2.14147044 0.76661215 9.69152538 0 +C 0.53092956 11.48858785 25.63792538 0 +C 3.20332956 6.89421215 6.25487462 0 +C 4.81387044 5.36098785 22.20127462 0 +C 3.74615632 11.85725932 20.98433914 1 +C 4.27104368 0.39794068 5.03793914 1 +C 1.59864368 5.72965932 26.85486086 1 +C 1.07375632 6.52554068 10.90846086 1 +C 1.59864368 0.39794068 10.90846086 1 +C 1.07375632 11.85725932 26.85486086 1 +C 3.74615632 6.52554068 5.03793914 1 +C 4.27104368 5.72965932 20.98433914 1 +C 3.22011410 11.33874891 19.78088633 2 +C 4.79708590 0.91645109 3.83448633 2 +C 2.12468590 5.21114891 28.05831367 2 +C 0.54771410 7.04405109 12.11191367 2 +C 2.12468590 0.91645109 12.11191367 2 +C 0.54771410 11.33874891 28.05831367 2 +C 3.22011410 7.04405109 3.83448633 2 +C 4.79708590 5.21114891 19.78088633 2 +C 2.12800139 10.43611679 19.83273637 3 +C 0.54439861 1.81908321 3.88633637 3 +C 3.21679861 4.30851679 28.00646363 3 +C 4.80040139 7.94668321 12.06006363 3 +C 3.21679861 1.81908321 12.06006363 3 +C 4.80040139 10.43611679 28.00646363 3 +C 2.12800139 7.94668321 3.88633637 3 +C 0.54439861 4.30851679 19.83273637 3 +C 1.58981498 10.07425395 21.08741890 4 +C 1.08258502 2.18094605 5.14101890 4 +C 3.75498502 3.94665395 26.75178110 4 +C 4.26221498 8.30854605 10.80538110 4 +C 3.75498502 2.18094605 10.80538110 4 +C 4.26221498 10.07425395 26.75178110 4 +C 1.58981498 8.30854605 5.14101890 4 +C 1.08258502 3.94665395 21.08741890 4 +C 2.12109099 10.59416022 22.25262904 5 +C 0.55130901 1.66103978 6.30622904 5 +C 3.22370901 4.46656022 25.58657096 5 +C 4.79349099 7.78863978 9.64017096 5 +C 3.22370901 1.66103978 9.64017096 5 +C 4.79349099 10.59416022 25.58657096 5 +C 2.12109099 7.78863978 6.30622904 5 +C 0.55130901 4.46656022 22.25262904 5 +C 3.75836101 11.70070857 18.52652274 6 +C 4.25883899 0.55449143 2.58012274 6 +C 1.58643899 5.57310857 29.31267726 6 +C 1.08596101 6.68209143 13.36627726 6 +C 1.58643899 0.55449143 13.36627726 6 +C 1.08596101 11.70070857 29.31267726 6 +C 3.75836101 6.68209143 2.58012274 6 +C 4.25883899 5.57310857 18.52652274 6 +C 1.60167023 9.91801767 18.62931961 7 +C 1.07072977 2.33718233 2.68291961 7 +C 3.74312977 3.79041767 29.20988039 7 +C 4.27407023 8.46478233 13.26348039 7 +C 3.74312977 2.33718233 13.26348039 7 +C 4.27407023 9.91801767 29.20988039 7 +C 1.60167023 8.46478233 2.68291961 7 +C 1.07072977 3.79041767 18.62931961 7 +C 2.14462970 10.28659293 17.41237360 8 +C 0.52777030 1.96860707 1.46597360 8 +C 3.20017030 4.15899293 30.42682640 8 +C 4.81702970 8.09620707 14.48042640 8 +C 3.20017030 1.96860707 14.48042640 8 +C 4.81702970 10.28659293 30.42682640 8 +C 2.14462970 8.09620707 1.46597360 8 +C 0.52777030 4.15899293 17.41237360 8 +C 3.22685656 11.18103969 17.36070535 9 +C 4.79034344 1.07416031 1.41430535 9 +C 2.11794344 5.05343969 30.47849465 9 +C 0.55445656 7.20176031 14.53209465 9 +C 2.11794344 1.07416031 14.53209465 9 +C 0.55445656 11.18103969 30.47849465 9 +C 3.22685656 7.20176031 1.41430535 9 +C 4.79034344 5.05343969 17.36070535 9 +C 0.44864294 9.13159181 21.14746634 10 +C 2.22375706 3.12360819 5.20106634 10 +C 4.89615706 3.00399181 26.69173366 10 +C 3.12104294 9.25120819 10.74533366 10 +C 4.89615706 3.12360819 10.74533366 10 +C 3.12104294 9.13159181 26.69173366 10 +C 0.44864294 9.25120819 5.20106634 10 +C 2.22375706 3.00399181 21.14746634 10 +C 0.46088146 8.97425489 18.67794050 11 +C 2.21151854 3.28094511 2.73154050 11 +C 4.88391854 2.84665489 29.16125950 11 +C 3.13328146 9.40854511 13.21485950 11 +C 4.88391854 3.28094511 13.21485950 11 +C 3.13328146 8.97425489 29.16125950 11 +C 0.46088146 9.40854511 2.73154050 11 +C 2.21151854 2.84665489 18.67794050 11 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0.05776467 2.35285685 30.11702612 18 +O 2.61463533 9.90234315 14.17062612 18 +O 0.05776467 3.77474315 14.17062612 18 +O 2.61463533 8.48045685 30.11702612 18 +O 5.28703533 9.90234315 1.77577388 18 +O 2.73016467 2.35285685 17.72217388 18 +O 5.26633834 8.76119665 22.15319080 19 +O 2.75086166 3.49400335 6.20679080 19 +O 0.07846166 2.63359665 25.68600920 19 +O 2.59393834 9.62160335 9.73960920 19 +O 0.07846166 3.49400335 9.73960920 19 +O 2.59393834 8.76119665 25.68600920 19 +O 5.26633834 9.62160335 6.20679080 19 +O 2.75086166 2.63359665 22.15319080 19 +O 5.31557592 8.65279340 19.93582953 20 +O 2.70162408 3.60240660 3.98942953 20 +O 0.02922408 2.52519340 27.90337047 20 +O 2.64317592 9.73000660 11.95697047 20 +O 0.02922408 3.60240660 11.95697047 20 +O 2.64317592 8.65279340 27.90337047 20 +O 5.31557592 9.73000660 3.98942953 20 +O 2.70162408 2.52519340 19.93582953 20 +O 0.03253952 0.86696251 19.67811402 21 +O 2.63986048 11.38823749 3.73171402 21 +O 5.31226048 6.99456251 28.16108598 21 +O 2.70493952 5.26063749 12.21468598 21 +O 5.31226048 11.38823749 12.21468598 21 +O 2.70493952 0.86696251 28.16108598 21 +O 0.03253952 5.26063749 3.73171402 21 +O 2.63986048 6.99456251 19.67811402 21 +O 0.08177720 0.75846906 17.46043222 22 +O 2.59062280 11.49673094 1.51403222 22 +O 5.26302280 6.88606906 30.37876778 22 +O 2.75417720 5.36913094 14.43236778 22 +O 5.26302280 11.49673094 14.43236778 22 +O 2.75417720 0.75846906 30.37876778 22 +O 0.08177720 5.36913094 1.51403222 22 +O 2.59062280 6.88606906 17.46043222 22 +O 0.06092393 1.03952381 21.89147402 23 +O 2.61147607 11.21567619 5.94507402 23 +O 5.28387607 7.16712381 25.94772598 23 +O 2.73332393 5.08807619 10.00132598 23 +O 5.28387607 11.21567619 10.00132598 23 +O 2.73332393 1.03952381 25.94772598 23 +O 0.06092393 5.08807619 5.94507402 23 +O 2.61147607 7.16712381 21.89147402 23 +96 +Lattice="26.5326 0.0 0.0 0.0 4.8183 0.0 0.0 0.0 8.2481" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21 21 21" unit_cell=conventional pbc="T T T" +C 11.50349502 1.94210756 1.10837704 0 +C 1.76280498 2.87619244 5.23242704 0 +C 15.02910498 4.35125756 3.01567296 0 +C 24.76979502 0.46704244 7.13972296 0 +C 11.48498959 2.44882706 8.07028672 1 +C 1.78131041 2.36947294 3.94623672 1 +C 15.04761041 0.03967706 4.30186328 1 +C 24.75128959 4.77862294 0.17781328 1 +C 10.54859125 1.97088639 7.12718766 2 +C 2.71770875 2.84741361 3.00313766 2 +C 15.98400875 4.38003639 5.24496234 2 +C 23.81489125 0.43826361 1.12091234 2 +C 9.62676807 0.96517839 7.51323215 3 +C 3.63953193 3.85312161 3.38918215 3 +C 16.90583193 3.37432839 4.85891785 3 +C 22.89306807 1.44397161 0.73486785 3 +C 9.66440748 0.46257405 0.58429615 4 +C 3.60189252 4.35572595 4.70834615 4 +C 16.86819252 2.87172405 3.53975385 4 +C 22.93070748 1.94657595 7.66380385 4 +C 10.59004022 0.94550426 1.49077933 5 +C 2.67625978 3.87279574 5.61482933 5 +C 15.94255978 3.35465426 2.63327067 5 +C 23.85634022 1.46364574 6.75732067 5 +C 10.51083271 2.47346033 5.80812429 6 +C 2.75546729 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8.65134426 3.73821445 2.08001081 19 +O 4.61495574 1.08008555 6.20406081 19 +O 17.88125574 1.32906445 2.04403919 19 +O 21.91764426 3.48923555 6.16808919 19 +O 7.80579089 3.79675689 0.02750964 20 +O 5.46050911 1.02154311 4.15155964 20 +O 18.72680911 1.38760689 4.09654036 20 +O 21.07209089 3.43069311 8.22059036 20 +O 12.36972312 3.95763150 6.36499971 21 +O 0.89657688 0.86066850 2.24094971 21 +O 14.16287688 1.54848150 6.00715029 21 +O 25.63602312 3.26981850 1.88310029 21 +O 11.52410289 4.01598111 4.31236146 22 +O 1.74219711 0.80231889 0.18831146 22 +O 15.00849711 1.60683111 8.05978854 22 +O 24.79040289 3.21146889 3.93573854 22 +O 13.28069314 3.97078512 0.14174401 23 +O 26.51820686 0.84751488 4.26579401 23 +O 13.25190686 1.56163512 3.98230599 23 +O 0.01439314 3.25666488 8.10635599 23 +96 +Lattice="8.483 0.0 0.0 0.0 12.0678 0.0 4.409807042448478 0.0 10.145784008068167" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21/c" unit_cell=conventional pbc="T T T" +C 8.31961689 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6.70101587 5.39073129 4.28816486 20 +O 4.11194307 13.26801027 2.22721519 21 +O 3.83618055 5.39076027 1.03049135 21 +O 1.61780417 2.48648973 4.28819789 21 +O 1.89356669 10.36373973 5.48492173 21 +O 2.46373419 14.74342345 2.03225377 22 +O 5.48438942 6.86617345 1.22545277 22 +O 3.26601304 1.01107655 4.48315932 22 +O 0.24535781 8.88832655 5.28996031 22 +O 5.69108902 11.72139322 2.43938382 23 +O 2.25703460 3.84414322 0.81832272 23 +O 0.03865822 4.03310678 4.07602927 23 +O 3.47271263 11.91035678 5.69709036 23 +96 +Lattice="8.4939 0.0 0.0 0.0 16.2509 0.0 -2.089288613119235 0.0 7.464728772774689" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21/c" unit_cell=conventional pbc="T T T" +C 0.09808562 2.75817864 2.78233134 0 +C 7.35117008 10.88362864 0.95003305 0 +C 6.30652577 13.49272136 4.68239743 0 +C -0.94655869 5.36727136 6.51469573 0 +C 1.06764516 3.01718288 3.73312519 1 +C 4.29232192 11.14263288 7.46396797 1 +C 5.33696622 13.23371712 3.73160358 1 +C 2.11228947 5.10826712 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10.46101448 6.84556005 0.48969111 22 +O 0.25731248 14.92171005 2.01321746 22 +O -1.85706055 9.30673995 4.51612602 22 +O 8.34664145 1.23058995 2.99259967 22 +O 0.58233396 3.93387748 2.07374289 23 +O 10.13599300 12.01002748 0.42916567 23 +O 8.02161997 12.21842252 2.93207424 23 +O -1.53203907 4.14227252 4.57665146 23 +192 +Lattice="13.7062 0.0 0.0 0.0 16.0416 0.0 0.0 0.0 9.5791" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P b c a" unit_cell=conventional pbc="T T T" +C 1.18671487 9.60630779 8.86530637 0 +C 5.66638513 6.43529221 4.07575637 0 +C 12.51948513 1.58550779 5.50334363 0 +C 8.03981487 14.45609221 0.71379363 0 +C 12.51948513 6.43529221 0.71379363 0 +C 8.03981487 9.60630779 5.50334363 0 +C 1.18671487 14.45609221 4.07575637 0 +C 5.66638513 1.58550779 8.86530637 0 +C 0.69496999 10.79984358 9.36029640 1 +C 6.15813001 5.24175642 4.57074640 1 +C 13.01123001 2.77904358 5.00835360 1 +C 7.54806999 13.26255642 0.21880360 1 +C 13.01123001 5.24175642 0.21880360 1 +C 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0.0 0.0 0.0 31.4983 0.0 2.256391326223757 0.0 8.333117089237508" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C c" unit_cell=conventional pbc="T T T" +C 2.05738202 29.94577746 5.29789802 0 +C 0.92918635 1.55252254 1.13133948 0 +C 4.04478202 14.19662746 5.29789802 0 +C 2.91658635 17.30167254 1.13133948 0 +C 2.38747409 28.82434758 4.55991342 1 +C 1.25927842 2.67395242 0.39335488 1 +C 4.37487409 13.07519758 4.55991342 1 +C 3.24667842 18.42310242 0.39335488 1 +C 1.99392268 27.54032536 4.99655801 2 +C 0.86572702 3.95797464 0.82999946 2 +C 3.98132268 11.79117536 4.99655801 2 +C 2.85312702 19.70712464 0.82999946 2 +C 5.23071193 27.41274906 6.20036752 3 +C 4.10251627 4.08555094 2.03380897 3 +C 3.24331193 11.66359906 6.20036752 3 +C 2.11511627 19.83470094 2.03380897 3 +C 4.90508048 28.57255363 6.93745072 4 +C 3.77688482 2.92574637 2.77089218 4 +C 2.91768048 12.82340363 6.93745072 4 +C 1.78948482 18.67489637 2.77089218 4 +C 5.30099338 29.81960251 6.49083715 5 +C 4.17279772 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15.31075531 11.34738204 7.54495116 20 +O 8.98159469 1.84531796 2.63175116 20 +O 0.88414469 4.75103204 7.19464884 20 +O 7.21330531 8.44166796 2.28144884 20 +O 11.78307109 1.44836585 7.51800638 21 +O 12.50927891 11.74433415 2.60480638 21 +O 4.41182891 8.04471585 7.22159362 21 +O 3.68562109 5.14798415 2.30839362 21 +O 4.41182891 11.74433415 2.30839362 21 +O 3.68562109 1.44836585 7.22159362 21 +O 11.78307109 5.14798415 2.60480638 21 +O 12.50927891 8.04471585 7.51800638 21 +O 13.20221253 1.33697500 5.81351069 22 +O 11.09013747 11.85572500 0.90031069 22 +O 2.99268747 7.93332500 8.92608931 22 +O 5.10476253 5.25937500 4.01288931 22 +O 2.99268747 11.85572500 4.01288931 22 +O 5.10476253 1.33697500 8.92608931 22 +O 13.20221253 5.25937500 0.90031069 22 +O 11.09013747 7.93332500 5.81351069 22 +O 10.28812424 1.55424637 9.15639753 23 +O 14.00422576 11.63845363 4.24319753 23 +O 5.90677576 8.15059637 5.58320247 23 +O 2.19067424 5.04210363 0.67000247 23 +O 5.90677576 11.63845363 0.67000247 23 +O 2.19067424 1.55424637 5.58320247 23 +O 10.28812424 5.04210363 4.24319753 23 +O 14.00422576 8.15059637 9.15639753 23 +192 +Lattice="9.9173 0.0 0.0 0.0 6.8699 0.0 0.0 0.0 30.9746" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P b c a" unit_cell=conventional pbc="T T T" +C 2.31022373 3.43948853 4.78969904 0 +C 2.64842627 3.43041147 20.27699904 0 +C 7.60707627 0.00453853 10.69760096 0 +C 7.26887373 6.86536147 26.18490096 0 +C 7.60707627 3.43041147 26.18490096 0 +C 7.26887373 3.43948853 10.69760096 0 +C 2.31022373 6.86536147 20.27699904 0 +C 2.64842627 0.00453853 4.78969904 0 +C 1.83619514 3.02902540 3.55711377 1 +C 3.12245486 3.84087460 19.04441377 1 +C 8.08110486 6.46397540 11.93018623 1 +C 6.79484514 0.40592460 27.41748623 1 +C 8.08110486 3.84087460 27.41748623 1 +C 6.79484514 3.02902540 11.93018623 1 +C 1.83619514 0.40592460 19.04441377 1 +C 3.12245486 6.46397540 3.55711377 1 +C 0.44766603 2.91558570 3.32752415 2 +C 4.51098397 3.95431430 18.81482415 2 +C 9.46963397 6.35053570 12.15977585 2 +C 5.40631603 0.51936430 27.64707585 2 +C 9.46963397 3.95431430 27.64707585 2 +C 5.40631603 2.91558570 12.15977585 2 +C 0.44766603 0.51936430 18.81482415 2 +C 4.51098397 6.35053570 3.32752415 2 +C 9.46150288 3.22735845 4.37476887 3 +C 5.41444712 3.64254155 19.86206887 3 +C 0.45579712 6.66230845 11.11253113 3 +C 4.50285288 0.20759155 26.59983113 3 +C 0.45579712 3.64254155 26.59983113 3 +C 4.50285288 3.22735845 11.11253113 3 +C 9.46150288 0.20759155 19.86206887 3 +C 5.41444712 6.66230845 4.37476887 3 +C 0.05158930 3.64481088 5.62497838 4 +C 4.90706070 3.22508912 21.11227838 4 +C 9.86571070 0.20986088 9.86232162 4 +C 5.01023930 6.66003912 25.34962162 4 +C 9.86571070 3.22508912 25.34962162 4 +C 5.01023930 3.64481088 9.86232162 4 +C 0.05158930 6.66003912 21.11227838 4 +C 4.90706070 0.20986088 5.62497838 4 +C 1.41469789 3.74864269 5.82713287 5 +C 3.54395211 3.12125731 21.31443287 5 +C 8.50260211 0.31369269 9.66016713 5 +C 6.37334789 6.55620731 25.14746713 5 +C 8.50260211 3.12125731 25.14746713 5 +C 6.37334789 3.74864269 9.66016713 5 +C 1.41469789 6.55620731 21.31443287 5 +C 3.54395211 0.31369269 5.82713287 5 +C 9.85777646 2.49812963 2.07730876 6 +C 5.01817354 4.37177037 17.56460876 6 +C 0.05952354 5.93307963 13.40999124 6 +C 4.89912646 0.93682037 28.89729124 6 +C 0.05952354 4.37177037 28.89729124 6 +C 4.89912646 2.49812963 13.40999124 6 +C 9.85777646 0.93682037 17.56460876 6 +C 5.01817354 5.93307963 2.07730876 6 +C 8.07307483 3.11405615 4.14517987 7 +C 6.80287517 3.75584385 19.63247987 7 +C 1.84422517 6.54900615 11.34212013 7 +C 3.11442483 0.32089385 26.82942013 7 +C 1.84422517 3.75584385 26.82942013 7 +C 3.11442483 3.11405615 11.34212013 7 +C 8.07307483 0.32089385 19.63247987 7 +C 6.80287517 6.54900615 4.14517987 7 +C 7.59914332 2.70352164 2.91258996 8 +C 7.27680668 4.16637836 18.39988996 8 +C 2.31815668 6.13847164 12.57471004 8 +C 2.64049332 0.73142836 28.06201004 8 +C 2.31815668 4.16637836 28.06201004 8 +C 2.64049332 2.70352164 12.57471004 8 +C 7.59914332 0.73142836 18.39988996 8 +C 7.27680668 6.13847164 2.91258996 8 +C 8.49446963 2.39423180 1.87515799 9 +C 6.38148037 4.47566820 17.36245799 9 +C 1.42283037 5.82918180 13.61214201 9 +C 3.53581963 1.04071820 29.09944201 9 +C 1.42283037 4.47566820 29.09944201 9 +C 3.53581963 2.39423180 13.61214201 9 +C 8.49446963 1.04071820 17.36245799 9 +C 6.38148037 5.82918180 1.87515799 9 +C 9.02896450 3.97217144 6.72216933 10 +C 5.84698550 2.89772856 22.20946933 10 +C 0.88833550 0.53722144 8.76513067 10 +C 4.07031450 6.33267856 24.25243067 10 +C 0.88833550 2.89772856 24.25243067 10 +C 4.07031450 3.97217144 8.76513067 10 +C 9.02896450 6.33267856 22.20946933 10 +C 5.84698550 0.53722144 6.72216933 10 +C 7.12451444 3.43827510 5.23548238 11 +C 7.75143556 3.43162490 20.72278238 11 +C 2.79278556 0.00332510 10.25181762 11 +C 2.16586444 6.86657490 25.73911762 11 +C 2.79278556 3.43162490 25.73911762 11 +C 2.16586444 3.43827510 10.25181762 11 +C 7.12451444 6.86657490 20.72278238 11 +C 7.75143556 0.00332510 5.23548238 11 +C 0.88030279 2.17077086 0.98012059 12 +C 4.07834721 4.69912914 16.46742059 12 +C 9.03699721 5.60572086 14.50717941 12 +C 5.83895279 1.26417914 29.99447941 12 +C 9.03699721 4.69912914 29.99447941 12 +C 5.83895279 2.17077086 14.50717941 12 +C 0.88030279 1.26417914 16.46742059 12 +C 4.07834721 5.60572086 0.98012059 12 +C 2.78484865 2.70452609 2.46680135 13 +C 2.17380135 4.16537391 17.95410135 13 +C 7.13245135 6.13947609 13.02049865 13 +C 7.74349865 0.73042391 28.50779865 13 +C 7.13245135 4.16537391 28.50779865 13 +C 7.74349865 2.70452609 13.02049865 13 +C 2.78484865 0.73042391 17.95410135 13 +C 2.17380135 6.13947609 2.46680135 13 +H 3.37906659 3.51782236 4.93805870 14 +H 1.57958341 3.35207764 20.42535870 14 +H 6.53823341 0.08287236 10.54924130 14 +H 8.33771659 6.78702764 26.03654130 14 +H 6.53823341 3.35207764 26.03654130 14 +H 8.33771659 3.51782236 10.54924130 14 +H 3.37906659 6.78702764 20.42535870 14 +H 1.57958341 0.08287236 4.93805870 14 +H 1.77612863 4.07099447 6.79496677 15 +H 3.18252137 2.79890553 22.28226677 15 +H 8.14117137 0.63604447 8.69233323 15 +H 6.73477863 6.23385553 24.17963323 15 +H 8.14117137 2.79890553 24.17963323 15 +H 6.73477863 4.07099447 8.69233323 15 +H 1.77612863 6.23385553 22.28226677 15 +H 3.18252137 0.63604447 6.79496677 15 +H 6.53030175 2.62525740 2.76423216 16 +H 8.34564825 4.24464260 18.25153216 16 +H 3.38699825 6.06020740 12.72306784 16 +H 1.57165175 0.80969260 28.21036784 16 +H 3.38699825 4.24464260 28.21036784 16 +H 1.57165175 2.62525740 12.72306784 16 +H 6.53030175 0.80969260 18.25153216 16 +H 8.34564825 6.06020740 2.76423216 16 +H 8.13323981 2.07208529 0.90732409 17 +H 6.74271019 4.79781471 16.39462409 17 +H 1.78406019 5.50703529 14.57997591 17 +H 3.17458981 1.36286471 30.06727591 17 +H 1.78406019 4.79781471 30.06727591 17 +H 3.17458981 2.07208529 14.57997591 17 +H 8.13323981 1.36286471 16.39462409 17 +H 6.74271019 5.50703529 0.90732409 17 +O 5.93546398 3.37698247 5.14598252 18 +O 8.94048602 3.49291753 20.63328252 18 +O 3.98183602 6.81193247 10.34131748 18 +O 0.97681398 0.05796753 25.82861748 18 +O 3.98183602 3.49291753 25.82861748 18 +O 0.97681398 3.37698247 10.34131748 18 +O 5.93546398 0.05796753 20.63328252 18 +O 8.94048602 6.81193247 5.14598252 18 +O 9.35279419 4.33233818 7.81420301 19 +O 5.52315581 2.53756182 23.30150301 19 +O 0.56450581 0.89738818 7.67309699 19 +O 4.39414419 5.97251182 23.16039699 19 +O 0.56450581 2.53756182 23.16039699 19 +O 4.39414419 4.33233818 7.67309699 19 +O 9.35279419 5.97251182 23.30150301 19 +O 5.52315581 0.89738818 7.81420301 19 +O 7.67611655 3.84350666 6.44266600 20 +O 7.19983345 3.02639334 21.92996600 20 +O 2.24118345 0.40855666 9.04463400 20 +O 2.71746655 6.46134334 24.53193400 20 +O 2.24118345 3.02639334 24.53193400 20 +O 2.71746655 3.84350666 9.04463400 20 +O 7.67611655 6.46134334 21.92996600 20 +O 7.19983345 0.40855666 6.44266600 20 +O 2.23314191 2.29944367 1.25931790 21 +O 2.72550809 4.57045633 16.74661790 21 +O 7.68415809 5.73439367 14.22798210 21 +O 7.19179191 1.13550633 29.71528210 21 +O 7.68415809 4.57045633 29.71528210 21 +O 7.19179191 2.29944367 14.22798210 21 +O 2.23314191 1.13550633 16.74661790 21 +O 2.72550809 5.73439367 1.25931790 21 +O 0.55647041 1.81046494 30.86268350 22 +O 4.40217959 5.05943506 15.37538350 22 +O 9.36082959 5.24541494 15.59921650 22 +O 5.51512041 1.62448506 0.11191650 22 +O 9.36082959 5.05943506 0.11191650 22 +O 5.51512041 1.81046494 15.59921650 22 +O 0.55647041 1.62448506 15.37538350 22 +O 4.40217959 5.24541494 30.86268350 22 +O 3.97379854 2.76617678 2.55600665 23 +O 0.98485146 4.10372322 18.04330665 23 +O 5.94350146 6.20112678 12.93129335 23 +O 8.93244854 0.66877322 28.41859335 23 +O 5.94350146 4.10372322 28.41859335 23 +O 8.93244854 2.76617678 12.93129335 23 +O 3.97379854 0.66877322 18.04330665 23 +O 0.98485146 6.20112678 2.55600665 23 +96 +Lattice="7.0108 0.0 0.0 0.0 9.9148 0.0 0.0 0.0 15.2777" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P c a 21" unit_cell=conventional pbc="T T T" +C 0.81154707 8.87208170 1.58639756 0 +C 6.19925293 1.04271830 9.22524756 0 +C 4.31694707 1.04271830 1.58639756 0 +C 2.69385293 8.87208170 9.22524756 0 +C 0.69895615 7.50656825 1.77083347 1 +C 6.31184385 2.40823175 9.40968347 1 +C 4.20435615 2.40823175 1.77083347 1 +C 2.80644385 7.50656825 9.40968347 1 +C 0.19520079 6.98843379 2.98423668 2 +C 6.81559921 2.92636621 10.62308668 2 +C 3.70060079 2.92636621 2.98423668 2 +C 3.31019921 6.98843379 10.62308668 2 +C 6.81614374 7.88379952 4.01195855 3 +C 0.19465626 2.03100048 11.65080855 3 +C 3.31074374 2.03100048 4.01195855 3 +C 3.70005626 7.88379952 11.65080855 3 +C 6.94000859 9.27454148 3.80098589 4 +C 0.07079141 0.64025852 11.43983589 4 +C 3.43460859 0.64025852 3.80098589 4 +C 3.57619141 9.27454148 11.43983589 4 +C 0.42518693 9.75919138 2.60499284 5 +C 6.58561307 0.15560862 10.24384284 5 +C 3.93058693 0.15560862 2.60499284 5 +C 3.08021307 9.75919138 10.24384284 5 +C 0.07133601 5.59769174 3.19520934 6 +C 6.93946399 4.31710826 10.83405934 6 +C 3.57673601 4.31710826 3.19520934 6 +C 3.43406399 5.59769174 10.83405934 6 +C 6.31216172 7.36574607 5.22527132 7 +C 0.69863828 2.54905393 12.86412132 7 +C 2.80676172 2.54905393 5.22527132 7 +C 4.20403828 7.36574607 12.86412132 7 +C 6.19963796 6.00015231 5.40979858 8 +C 0.81116204 3.91464769 13.04864858 8 +C 2.69423796 3.91464769 5.40979858 8 +C 4.31656204 6.00015231 13.04864858 8 +C 6.58599768 5.11295072 4.39121737 9 +C 0.42480232 4.80184928 12.03006737 9 +C 3.08059768 4.80184928 4.39121737 9 +C 3.93020232 5.11295072 12.03006737 9 +C 6.53391613 0.29961861 4.87152992 10 +C 0.47688387 9.61518139 12.51037992 10 +C 3.02851613 9.61518139 4.87152992 10 +C 3.98228387 0.29961861 12.51037992 10 +C 5.90389206 8.29663910 6.30277251 11 +C 1.10690794 1.61816090 13.94162251 11 +C 2.39849206 1.61816090 6.30277251 11 +C 4.61230794 8.29663910 13.94162251 11 +C 0.47742882 4.65790651 2.12465125 12 +C 6.53337118 5.25689349 9.76350125 12 +C 3.98282882 5.25689349 2.12465125 12 +C 3.02797118 4.65790651 9.76350125 12 +C 1.10761217 6.57559342 0.69342180 13 +C 5.90318783 3.33920658 8.33227180 13 +C 4.61301217 3.33920658 0.69342180 13 +C 2.39778783 6.57559342 8.33227180 13 +H 1.20072597 9.24165548 0.64659351 14 +H 5.81007403 0.67314452 8.28544351 14 +H 4.70612597 0.67314452 0.64659351 14 +H 2.30467403 9.24165548 8.28544351 14 +H 0.50937949 0.91480389 2.46989336 15 +H 6.50142051 8.99999611 10.10874336 15 +H 4.01477949 8.99999611 2.46989336 15 +H 2.99602051 0.91480389 10.10874336 15 +H 5.81032438 5.63064724 6.34943381 16 +H 1.20047562 4.28415276 13.98828381 16 +H 2.30492438 4.28415276 6.34943381 16 +H 4.70587562 5.63064724 13.98828381 16 +H 6.50183015 4.04260642 4.52614696 17 +H 0.50896985 5.87219358 12.16499696 17 +H 2.99643015 5.87219358 4.52614696 17 +H 4.01436985 4.04260642 12.16499696 17 +O 5.46555371 7.96374077 7.36281909 18 +O 1.54524629 1.95105923 15.00166909 18 +O 1.96015371 1.95105923 7.36281909 18 +O 5.05064629 7.96374077 15.00166909 18 +O 6.59869880 1.48983235 4.79563932 19 +O 0.41210120 8.42496765 12.43448932 19 +O 3.09329880 8.42496765 4.79563932 19 +O 3.91750120 1.48983235 12.43448932 19 +O 6.04604697 9.65224807 6.04275797 20 +O 0.96475303 0.26255193 13.68160797 20 +O 2.54064697 0.26255193 6.04275797 20 +O 4.47015303 9.65224807 13.68160797 20 +O 0.96529742 5.21989344 0.95345116 21 +O 6.04550258 4.69490656 8.59230116 21 +O 4.47069742 4.69490656 0.95345116 21 +O 2.54010258 5.21989344 8.59230116 21 +O 0.41271360 3.46770418 2.20061946 22 +O 6.59808640 6.44709582 9.83946946 22 +O 3.91811360 6.44709582 2.20061946 22 +O 3.09268640 3.46770418 9.83946946 22 +O 1.54540382 6.90839062 14.91101442 23 +O 5.46539618 3.00640938 7.27216442 23 +O 5.05080382 3.00640938 14.91101442 23 +O 1.95999618 6.90839062 7.27216442 23 +192 +Lattice="10.2858 0.0 0.0 0.0 15.9597 0.0 1.0508832375358639 0.0 12.990061611519252" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C 2/c" unit_cell=conventional pbc="T T T" +C 1.39458045 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7.91728446 22 +O 3.71941544 7.03751334 11.56780795 22 +O 8.14270942 7.03751334 7.91728446 22 +O 2.47436780 0.94233666 1.42225366 22 +O 8.33687382 0.94233666 5.07277715 22 +O 7.61726780 8.92218666 1.42225366 22 +O 3.19397382 8.92218666 5.07277715 22 +O 8.82732473 10.57776725 11.51471445 23 +O 3.03480013 10.57776725 7.97037796 23 +O 3.68442473 2.59791725 11.51471445 23 +O 8.17770013 2.59791725 7.97037796 23 +O 2.50935851 5.38193275 1.47534716 23 +O 8.30188311 5.38193275 5.01968365 23 +O 7.65225851 13.36178275 1.47534716 23 +O 3.15898311 13.36178275 5.01968365 23 +96 +Lattice="11.554 0.0 0.0 0.0 7.0968 0.0 0.0 0.0 13.605" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21 21 21" unit_cell=conventional pbc="T T T" +C 4.19062436 2.56859521 1.70240453 0 +C 1.58637564 4.52820479 8.50490453 0 +C 7.36337564 6.11699521 5.10009547 0 +C 9.96762436 0.97980479 11.90259547 0 +C 5.49949649 3.00993307 1.76337861 1 +C 0.27750351 4.08686693 8.56587861 1 +C 6.05450351 6.55833307 5.03912139 1 +C 11.27649649 0.53846693 11.84162139 1 +C 6.13594870 3.52061596 0.61072899 2 +C 11.19505130 3.57618404 7.41322899 2 +C 5.41805130 7.06901596 6.19177101 2 +C 0.35894870 0.02778404 12.99427101 2 +C 5.41825015 3.57618844 12.99431019 3 +C 0.35874985 3.52061156 6.19181019 3 +C 6.13574985 0.02778844 7.41318981 3 +C 11.19525015 7.06901156 0.61068981 3 +C 4.08245905 3.11979920 12.95588205 4 +C 1.69454095 3.97700080 6.15338205 4 +C 7.47154095 6.66819920 7.45161795 4 +C 9.85945905 0.42860080 0.64911795 4 +C 3.47973124 2.62368164 0.49193857 5 +C 2.29726876 4.47311836 7.29443857 5 +C 8.07426876 6.17208164 6.31056143 5 +C 9.25673124 0.92471836 13.11306143 5 +C 7.47157041 3.97706773 0.64902149 6 +C 9.85942959 3.11973227 7.45152149 6 +C 4.08242959 0.42866773 6.15347851 6 +C 1.69457041 6.66813227 12.95597851 6 +C 6.05468433 4.08699333 11.84158371 7 +C 11.27631567 3.00980667 5.03908371 7 +C 5.49931567 0.53859333 8.56591629 7 +C 0.27768433 6.55820667 1.76341629 7 +C 7.36331533 4.52833821 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7.82633887 5.73061504 4.20153392 14 +H 9.50466113 1.36618496 11.00403392 14 +H 2.45493707 2.28079563 0.43429282 15 +H 3.32206293 4.81600437 7.23679282 15 +H 9.09906293 5.82919563 6.36820718 15 +H 8.23193707 1.26760437 13.17070718 15 +H 7.82639399 4.91484058 11.00418902 16 +H 9.50460601 2.18195942 4.20168902 16 +H 3.72760601 1.36644058 9.40331098 16 +H 2.04939399 5.73035942 2.60081098 16 +H 9.09917200 4.81607541 13.17091016 17 +H 8.23182800 2.28072459 6.36841016 17 +H 2.45482800 1.26767541 7.23658984 17 +H 3.32217200 5.82912459 0.43408984 17 +O 5.75250610 4.56051829 9.53337533 18 +O 0.02449390 2.53628171 2.73087533 18 +O 5.80149390 1.01211829 10.87412467 18 +O 11.52950610 6.08468171 4.07162467 18 +O 2.19802822 2.81571948 11.54191671 19 +O 3.57897178 4.28108052 4.73941671 19 +O 9.35597178 6.36411948 8.86558329 19 +O 7.97502822 0.73268052 2.06308329 19 +O 4.00086586 3.68623086 10.58100209 20 +O 1.77613414 3.41056914 3.77850209 20 +O 7.55313414 0.13783086 9.82649791 20 +O 9.77786586 6.95896914 3.02399791 20 +O 7.55326112 3.41069923 3.02409505 21 +O 9.77773888 3.68610077 9.82659505 21 +O 4.00073888 6.95909923 3.77840495 21 +O 1.77626112 0.13770077 10.58090495 21 +O 9.35612672 4.28083702 2.06297690 22 +O 7.97487328 2.81596298 8.86547690 22 +O 2.19787328 0.73243702 4.73952310 22 +O 3.57912672 6.36436298 11.54202310 22 +O 5.80139777 2.53647786 4.07172100 23 +O 11.52960223 4.56032214 10.87422100 23 +O 5.75260223 6.08487786 2.73077900 23 +O 0.02439777 1.01192214 9.53327900 23 +96 +Lattice="4.0903 0.0 0.0 0.0 16.2479 0.0 -0.9458004461835553 0.0 15.809634338782127" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C c" unit_cell=conventional pbc="T T T" +C 0.46827926 5.72842673 5.15664566 0 +C -0.00462096 10.51947327 13.06146283 0 +C 2.51342926 13.85237673 5.15664566 0 +C 2.04052904 2.39552327 13.06146283 0 +C 0.82584223 5.00831996 6.28144249 1 +C 0.35294200 11.23958004 14.18625966 1 +C 2.87099223 13.13226996 6.28144249 1 +C 2.39809200 3.11563004 14.18625966 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9.46372653 1.70270999 9.11851213 19 +O 16.94032701 0.20554001 23.82972383 19 +O 14.69387444 2.11379001 20.30391126 19 +O 7.57206593 0.48381381 3.51155329 20 +O 9.10893455 2.39206381 11.19965841 20 +O 16.58553504 3.33268619 25.91087011 20 +O 15.04866641 1.42443619 18.22276499 20 +O 5.08595411 2.28976085 3.82119811 21 +O 11.59504637 0.38151085 10.89001359 21 +O 19.07164685 1.52673915 25.60122529 21 +O 12.56255460 3.43498915 18.53240981 21 +O 5.44055991 2.97903686 1.74034311 22 +O 11.24044057 1.07078686 12.97086859 22 +O 18.71704105 0.83746314 27.68208029 22 +O 12.91716039 2.74571314 16.45155481 22 +O 4.82770096 1.57181419 5.90656356 23 +O 11.85329952 3.48006419 8.80464814 23 +O 19.32990001 2.24468581 23.51585984 23 +O 12.30430144 0.33643581 20.61777526 23 +192 +Lattice="14.0753 0.0 0.0 0.0 12.3063 0.0 0.0 0.0 12.5102" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P b c a" unit_cell=conventional pbc="T T T" +C 2.10918385 5.48706278 4.38788572 0 +C 4.92846615 6.81923722 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15.90436183 1.02716735 1.89607915 23 +O 1.68173817 2.99503265 9.39697915 23 +192 +Lattice="13.7608 0.0 0.0 0.0 9.7711 0.0 8.497945539193788 0.0 15.672462194017134" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C 2/c" unit_cell=conventional pbc="T T T" +C 3.94362199 8.31838601 3.91395921 0 +C 14.06615078 8.31838601 3.92227189 0 +C 10.82402199 3.43283601 3.91395921 0 +C 7.18575078 3.43283601 3.92227189 0 +C 18.31512355 1.45271399 11.75850298 0 +C 8.19259476 1.45271399 11.75019031 0 +C 11.43472355 6.33826399 11.75850298 0 +C 15.07299476 6.33826399 11.75019031 0 +C 3.89011227 9.68855736 4.09031453 1 +C 14.11966050 9.68855736 3.74591656 1 +C 10.77051227 4.80300736 4.09031453 1 +C 7.23926050 4.80300736 3.74591656 1 +C 18.36863327 0.08254264 11.58214766 1 +C 8.13908504 0.08254264 11.92654563 1 +C 11.48823327 4.96809264 11.58214766 1 +C 15.01948504 4.96809264 11.92654563 1 +C 3.42240056 0.46399974 5.30560364 2 +C 14.58737221 0.46399974 2.53062746 2 +C 10.30280056 5.34954974 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17.69728720 2.53773687 4.42212609 23 +O 27.44806280 2.53773687 0.29267609 23 +O 2.64883720 1.77936313 4.42212609 23 +96 +Lattice="7.5428 0.0 0.0 0.0 12.385 0.0 3.987044136919957 0.0 11.542490889762583" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21/c" unit_cell=conventional pbc="T T T" +C 4.88539631 4.15868335 2.04159978 0 +C 4.65092575 10.35118335 3.72964567 0 +C 6.64444782 8.22631665 9.50089111 0 +C 6.87891838 2.03381665 7.81284522 0 +C 5.66204459 5.13330458 2.64009744 1 +C 3.87427748 11.32580458 3.13114801 1 +C 5.86779955 7.25169542 8.90239345 1 +C 7.65556666 1.05919542 8.41134288 1 +C 6.96174741 5.40620979 2.15961886 2 +C 2.57457466 11.59870979 3.61162659 2 +C 4.56809673 6.97879021 9.38287203 2 +C 8.95526947 0.78629021 7.93086430 2 +C 7.46236547 4.66994173 1.05630955 3 +C 2.07395660 10.86244173 4.71493589 3 +C 4.06747867 7.71505827 10.48618134 3 +C 9.45588754 1.52255827 6.82755500 3 +C 6.65083993 3.67932490 0.46109227 4 +C 2.88548214 9.87182490 5.31015318 4 +C 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0.00988325 6.35511330 22 +O 3.21362392 13.72245533 5.84740664 23 +O 1.38588800 29.84100533 6.89010846 23 +O 1.14265069 18.51464467 2.64427009 23 +O 2.97038662 2.39609467 1.60156828 23 +192 +Lattice="15.8805 0.0 0.0 0.0 10.2734 0.0 -6.124493688348531 0.0 13.00095537840889" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="C 2/c" unit_cell=conventional pbc="T T T" +C -0.07021490 9.58515689 11.14293463 0 +C 6.76397436 9.58515689 8.35849844 0 +C 7.87003510 4.44845689 11.14293463 0 +C -1.17627564 4.44845689 8.35849844 0 +C 9.82622121 0.68824311 1.85802075 0 +C 2.99203195 0.68824311 4.64245694 0 +C 1.88597121 5.82494311 1.85802075 0 +C 10.93228195 5.82494311 4.64245694 0 +C 1.10288601 0.03762468 11.23231490 1 +C 5.59087345 0.03762468 8.26911817 1 +C 9.04313601 5.17432468 11.23231490 1 +C -2.34937655 5.17432468 8.26911817 1 +C 8.65312030 10.23577532 1.76864048 1 +C 4.16513286 10.23577532 4.73183721 1 +C 0.71287030 5.09907532 1.76864048 1 +C 12.10538286 5.09907532 4.73183721 1 +C 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0.11454406 21 +O 5.17970347 1.92742470 2.69824849 22 +O 26.40869653 1.83607530 7.12844849 22 +O 20.97390347 1.83607530 2.69824849 22 +O 10.61449653 1.92742470 7.12844849 22 +O 7.71762166 2.09404919 6.33760498 23 +O 23.87077834 1.66945081 1.90740498 23 +O 23.51182166 1.66945081 6.33760498 23 +O 8.07657834 2.09404919 1.90740498 23 +48 +Lattice="4.3762 0.0 0.0 0.0 8.1467 0.0 2.2044090934621177 0.0 15.299809194518131" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 21" unit_cell=conventional pbc="T T T" +C 1.62717964 6.47440278 1.70774910 0 +C 4.95342945 2.40105278 13.59206010 0 +C 0.72237430 5.46382428 1.97466727 1 +C 5.85823479 1.39047428 13.32514192 1 +C 4.67240224 5.21739817 3.29839927 2 +C 1.90820686 1.14404817 12.00140993 2 +C 0.80606252 6.01782089 4.35166322 3 +C 5.77454657 1.94447089 10.94814597 3 +C 1.72919777 7.04439373 4.05497850 4 +C 4.85141133 2.97104373 11.24483069 4 +C 2.13235538 7.26755302 2.75159985 5 +C 4.44825371 3.19420302 12.54820935 5 +C 3.74920538 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3.47946555 5.94162929 9 +C 21.03268379 3.47946555 2.17097723 9 +C 16.04712578 1.52486555 5.94162929 9 +C 4.29823379 1.52486555 2.17097723 9 +C 31.37512452 3.59294439 1.01544092 10 +C -11.02976495 3.59294439 7.09716559 10 +C 14.64067452 1.63834439 1.01544092 10 +C 5.70468505 1.63834439 7.09716559 10 +C -0.15454151 0.49613581 2.32033681 11 +C 20.49990108 0.49613581 5.79226971 11 +C 16.57990849 2.45073581 2.32033681 11 +C 3.76545108 2.45073581 5.79226971 11 +C -2.50779961 2.28834592 7.13579158 12 +C 22.85315918 2.28834592 0.97681494 12 +C 14.22665039 0.33374592 7.13579158 12 +C 6.11870918 0.33374592 0.97681494 12 +C -4.44703404 1.47595454 5.83089578 13 +C 24.79239361 1.47595454 2.28171074 13 +C 12.28741596 3.43055454 5.83089578 13 +C 8.05794361 3.43055454 2.28171074 13 +H 28.02635419 1.37702622 3.35747165 14 +H -7.68099463 1.37702622 4.75513487 14 +H 11.29190419 3.33162622 3.35747165 14 +H 9.05345537 3.33162622 4.75513487 14 +H 29.05327548 2.30085008 1.25598165 15 +H -8.70791591 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3.60588427 7.00830643 21 +O 7.34490035 3.60588427 1.10430009 21 +O 11.10842027 2.36261689 0.10868175 22 +O 9.23693930 2.36261689 8.00392477 22 +O 27.84287027 0.40801689 0.10868175 22 +O -7.49751070 0.40801689 8.00392477 22 +O -5.49381811 0.90309568 5.87979760 23 +O 25.83917767 0.90309568 2.23280892 23 +O 11.24063189 2.85769568 5.87979760 23 +O 9.10472767 2.85769568 2.23280892 23 +96 +Lattice="29.9868 0.0 0.0 0.0 9.2208 0.0 0.0 0.0 3.7913" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P n a 21" unit_cell=conventional pbc="T T T" +C 9.03707034 5.65784314 2.03587134 0 +C 20.94972966 3.56295686 0.14022134 0 +C 24.03047034 8.17335686 2.03587134 0 +C 5.95632966 1.04744314 0.14022134 0 +C 10.18637532 5.12909102 2.59341753 1 +C 19.80042468 4.09170898 0.69776753 1 +C 25.17977532 8.70210898 2.59341753 1 +C 4.80702468 0.51869102 0.69776753 1 +C 11.32379294 5.94237222 2.79239444 2 +C 18.66300706 3.27842778 0.89674444 2 +C 26.31719294 7.88882778 2.79239444 2 +C 3.66960706 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6.66733134 4.16271329 14.95252572 12 +C 4.18432470 15.16614701 16.52352951 13 +C 6.30397530 3.08685299 8.24337951 13 +C 2.80787530 6.03964701 8.31692049 13 +C 0.68822470 12.21335299 0.03677049 13 +C 2.80787530 3.08685299 0.03677049 13 +C 0.68822470 15.16614701 8.31692049 13 +C 4.18432470 12.21335299 8.24337951 13 +C 6.30397530 6.03964701 16.52352951 13 +H 4.72725301 17.77684129 0.05292473 14 +H 5.76104699 0.47615871 8.33307473 14 +H 2.26494699 8.65034129 8.22722527 14 +H 1.23115301 9.60265871 16.50737527 14 +H 2.26494699 0.47615871 16.50737527 14 +H 1.23115301 17.77684129 8.22722527 14 +H 4.72725301 9.60265871 8.33307473 14 +H 5.76104699 8.65034129 0.05292473 14 +H 5.08766743 1.07975987 14.67072555 15 +H 5.40063257 17.17324013 6.39057555 15 +H 1.90453257 10.20625987 10.16972445 15 +H 1.59156743 8.04674013 1.88957445 15 +H 1.90453257 17.17324013 1.88957445 15 +H 1.59156743 1.07975987 10.16972445 15 +H 5.08766743 8.04674013 6.39057555 15 +H 5.40063257 10.20625987 14.67072555 15 +H 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9.66115542 10.46586407 21 +O 3.41308919 6.61954458 2.85446407 21 +O 0.69467404 0.67886628 2.90260815 22 +O 3.71407596 15.60183372 10.51400815 22 +O 8.12282596 8.81921628 4.70879185 22 +O 5.10342404 7.46148372 12.32019185 22 +O 8.12282596 15.60183372 12.32019185 22 +O 5.10342404 0.67886628 4.70879185 22 +O 0.69467404 7.46148372 10.51400815 22 +O 3.71407596 8.81921628 2.90260815 22 +O 1.20097921 12.54895907 2.83606594 23 +O 3.20777079 3.73174093 10.44746594 23 +O 7.61652079 4.40860907 4.77533406 23 +O 5.60972921 11.87209093 12.38673406 23 +O 7.61652079 3.73174093 12.38673406 23 +O 5.60972921 12.54895907 4.77533406 23 +O 1.20097921 11.87209093 10.44746594 23 +O 3.20777079 4.40860907 2.83606594 23 +96 +Lattice="9.4751 0.0 0.0 0.0 30.44 0.0 0.0 0.0 3.6951" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P n a 21" unit_cell=conventional pbc="T T T" +C 2.99276662 21.54842760 2.31666201 0 +C 6.48233338 8.89157240 0.46911201 0 +C 7.73031662 24.11157240 2.31666201 0 +C 1.74478338 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25.29763291 3.10887974 13 +C 9.18918867 5.14236709 1.26132974 13 +H 3.50429003 22.47798636 2.53020276 14 +H 5.97080997 7.96201364 0.68265276 14 +H 8.24184003 23.18201364 2.53020276 14 +H 1.23325997 7.25798636 0.68265276 14 +H 1.16698364 22.47606194 1.60234852 15 +H 8.30811636 7.96393806 3.44989852 15 +H 5.90453364 23.18393806 1.60234852 15 +H 3.57056636 7.25606194 3.44989852 15 +H 1.19783864 15.76807433 1.53807215 16 +H 8.27726136 14.67192567 3.38562215 16 +H 5.93538864 29.89192567 1.53807215 16 +H 3.53971136 0.54807433 3.38562215 16 +H 3.53521732 15.76981154 2.46606255 17 +H 5.93988268 14.67018846 0.61851255 17 +H 8.27276732 29.89018846 2.46606255 17 +H 1.20233268 0.54981154 0.61851255 17 +O 8.52774094 16.90054096 0.69863825 18 +O 0.94735906 13.53945904 2.54618825 18 +O 3.79019094 28.75945904 0.69863825 18 +O 5.68490906 1.68054096 2.54618825 18 +O 8.50685460 21.34023840 0.74261105 19 +O 0.96824540 9.09976160 2.59016105 19 +O 3.76930460 24.31976160 0.74261105 19 +O 5.70579540 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zy+_!bw+|2w&_e7^Bq#@MBEjZ(KSDS_5V?P>h4Vsd{j)hjPq=UsM9JB^9o73_V;ehR8S42iRXoXrfC*%#n0ps~ky;>B6 zmK0@!gx?_`7_hPnjG`d4-Xj}SHH3h`%-Gc*Q4U(AkIgargm8c$vTOFC9JGEKn=?9$ zaG*wHS5relXt66c=;${D^xx7~C Date: Thu, 1 Sep 2022 13:35:19 +0200 Subject: [PATCH 3/4] A few typos fixed in README, cleaned files that shouldn't have been there --- .gitignore | 4 ++++ folder_of_examples/README.txt | 4 +--- folder_of_examples/example_set.zip | Bin 148183 -> 0 bytes gch_utils.pyc | Bin 4422 -> 0 bytes lib_gch.pyc | Bin 17101 -> 0 bytes 5 files changed, 5 insertions(+), 3 deletions(-) create mode 100644 .gitignore delete mode 100644 folder_of_examples/example_set.zip delete mode 100644 gch_utils.pyc delete mode 100644 lib_gch.pyc diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..0ba86d3 --- /dev/null +++ b/.gitignore @@ -0,0 +1,4 @@ +# Python stuff +__pycache__ +*.egg-info/ +*.pyc diff --git a/folder_of_examples/README.txt b/folder_of_examples/README.txt index c8b05ab..f82d265 100644 --- a/folder_of_examples/README.txt +++ b/folder_of_examples/README.txt @@ -24,13 +24,11 @@ Starting in a directory containing atleast the files 'gch_init.py', 'gch_run.py' Copy files 2-4 and file 6 into your starting directory and run the command: -python gch_init.py example_kernel.ker -ixyz example_set.xyz -nrg exanple_energies.txt --nshake 10 --nref 10 -wdir [output folder name] +python3 gch_init.py example_kernel.ker -ixyz example_set.xyz -nrg example_energies.txt --nshake 10 --nref 10 -wdir [output folder name] ([output folder name] is the name you wish to give to your output folder. This can be whatever you choose, but must not already be an existing sub-directory.) - -:wq:wq When this has finished, go to the output folder to check that it is generating the expected files - it should have the appearance of 5) Return to your starting directory and run the command: python gch_run.py example_shaken_kernel.ker -wdir [output folder name] diff --git a/folder_of_examples/example_set.zip b/folder_of_examples/example_set.zip deleted file mode 100644 index a5247c448eb2c9e0fa8f91aca8376b3321c825f2..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 148183 zcmaI8Wn9$l+Wk#;N(~^A(lJAK2#knyNlSNkOAg&Nba$6D0z-F~G}0wfBBIZ@_qF%^ z?Cak5|1B?g!RO05*0GLt{#4!~qYxt?AYdS{s+?)WtLxbtAt4|zpd%nqz<;WwAuS{I z-qFd8LsgA~mjeV8;1}fJ;dC)~HAopxnwP|pz5j)ENlw{KJzjypr(rIKxLUtUWYmZB z-RH~7gv>^*yxPh4=8M#Y<@n|6pT|Bv_urp}r{9ksaz(RaI5d3i${(uS<*9Ypoj-nh z5QUw%R)@wkEu}AV){Gsw_Mg=U0~V)`e|mM38vpol{@`sGAhE6IbA4$1Amab@)hko^ z+B_grNpQKte<67BncyVArW;L_S27)nr5o!yD6u@AMwKN70vg& 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z0#5ITB??wVxf4|1M1PVQ*4^vy3>XsSwDNGTv0p*gpg=%x*aW?yNznD)vJrvbM3Gy* z^|*l#>ez>q6vw%k7rFD`MXectqJ-x``<-r#0lAs{K z^)BDR<(b9H6<;zjS$H5}L!n$m+gPvvjmblESGs0LeA{`^@3e2b2lUMOIYr$8MX^T4 z_D4XqbD&x}g&vG*g<%D=fyDTlEcC(--yX@AJ!q3|M!8PaLFXl0>nof_p0?7uS><4PCLi16sCneKnI?7{`$Rj;{#8V<=74#?wjU1( zihw})OZ9q1v!&Cpe}k1j#^NO8Ql$=lCd=w;UBAQF?=tuZf`Y}E46d6{ghezhLl}2xOq(Ec+ck^da~k;3 Date: Tue, 27 Sep 2022 11:45:25 +0100 Subject: [PATCH 4/4] Set kernel generations script to read directly from xyz --- folder_of_examples/kernel_generation.py | 74 +------------------------ 1 file changed, 2 insertions(+), 72 deletions(-) diff --git a/folder_of_examples/kernel_generation.py b/folder_of_examples/kernel_generation.py index 20fe99d..d9818de 100644 --- a/folder_of_examples/kernel_generation.py +++ b/folder_of_examples/kernel_generation.py @@ -14,85 +14,15 @@ from skcosmo.decomposition import PCovR from sklearn.decomposition import PCA from skcosmo.preprocessing import StandardFlexibleScaler -from zipfile import ZipFile import os - - - -#establish lists to hold the atoms objects and the energies -struct=[] -atom_energy=[] - -#establish variables needed to convert from kJ/mol structure energies to a.u energy per atom -avagadro = 6.0221409E23 -molecule_atoms=24 -conversion = 6.242E24 - ######################################################################################################################################## -#This section is used to convert our group's style res files into atoms objects, create the extended xyz file and get the atom energies +#This section is used to read the xyz file into a list of ase atoms objects ######################################################################################################################################### -with ZipFile('example_set.zip','r') as structures_zip: - #get list of filenames - structure_list = structures_zip.namelist() - - - for structure in structure_list: - #extract the spacegroup info from the filename - spacegroup = structure.split('-') - spacegrp = int(spacegroup[2]) - - #unzip and open the file to be worked with - structures_zip.extract(structure) - file = open(structure, "r") - - #read the file and edit the lines to add zeros columns and remove the numbers from the element coloumn - lines = file.readlines() - #Read in total energy from top line, convert to meV per atom and add to list - energy_line = lines[0].split() - total_energy = energy_line[2] - atoms_energy = (float(total_energy)/((avagadro)*(molecule_atoms)))*conversion - atom_energy.append(atoms_energy) - #identify where co-ordinate part begins-i.e which lines to edit - search = 'SFAC' - one_less = [lines.index(line) for line in lines if search in line] - start = one_less[0] + 1 - #looping over coordinate section of lines to be edited - for i in range(start,(len(lines))): - - col_list = (lines[i]).split() - #take only the first character from column 1 - to get rid of the numbers - col_list[0]= (col_list[0])[0:1] - #add two columns of zeros - col_list.append(0) - col_list.append(0) - #make a complete line again - str_col_list = [str(element) for element in col_list] - lines[i]= " ".join(str_col_list) + "\n" - #write the new edited file content back into the original file - file = open(structure, "w") - file.writelines(lines) - file.close() - - - #Read the structure into ase to get atoms object - atom_struc = aseio.read(structure) - #add the spacegroup info and use crystal structure to apply bulk/crystal info to the releavant atoms object - atom_struc = crystal(symbols=atom_struc,spacegroup=spacegrp,pbc=True) - #write atoms object to the list of structures and to the main file - struct.append(atom_struc) - ase.io.write('test_set.xyz',images=atom_struc,append=True) - #remove the extracted file to save space - os.remove(structure) - -structures_zip.close() - -#Save the per atom energies to file -energy_array = np.array(atom_energy) -np.savetxt('test_energies.txt',energy_array) +struct = aseio.read('example_set.xyz',index=':') ####################################################################################################################################