Changeset 1565 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Nov 9, 2014 3:22:13 PM (8 years ago)
Author:
vondreele
Message:

super symmetry stuff - all complete except orthorhombic

File:
1 edited

Legend:

Unmodified
Added
Removed

  • trunk/GSASIIspc.py

    r1564 r1565  
    525525    def extendSSGOps(SSGOps):
    526526        nOps = len(SSGOps)
    527         for OpA in SSGOps[1:]:
     527        for OpA in SSGOps:
    528528            OpAtxt = SSMT2text(OpA)
    529529            if 't' not in OpAtxt:
    530530                continue
    531             for OpB in SSGOps[1:]:
     531            for OpB in SSGOps:
    532532                OpBtxt = SSMT2text(OpB)
    533533                if 't' not in OpBtxt:
    534534                    continue
    535                 OpC = list(SGProd(OpA,OpB))
     535                OpC = list(SGProd(OpB,OpA))
    536536                OpC[1] %= 1.
    537537                OpCtxt = SSMT2text(OpC)
    538 #                print OpAtxt.replace(' ','')+'*'+OpBtxt.replace(' ','')+'='+OpCtxt.replace(' ','')
    539                 for k,OpD in enumerate(SSGOps[1:]):
     538#                print OpAtxt.replace(' ','')+' * '+OpBtxt.replace(' ','')+' = '+OpCtxt.replace(' ','')
     539                for k,OpD in enumerate(SSGOps):
    540540                    OpDtxt = SSMT2text(OpD)
    541541                    if 't' in OpDtxt:
    542542                        continue
    543 #                    print '    ('+OpCtxt.replace(' ','')+'=? '+OpDtxt.replace(' ','')+')'
     543#                    print '    ('+OpCtxt.replace(' ','')+' = ? '+OpDtxt.replace(' ','')+')'
    544544                    if OpCtxt == OpDtxt:
    545545                        continue
    546546                    elif OpCtxt.split(',')[:3] == OpDtxt.split(',')[:3]:
    547547                        if 't' not in OpDtxt:
    548                             SSGOps[k+1] = OpC
    549 #                            print k+1,'   new:',OpCtxt.replace(' ','')
     548                            SSGOps[k] = OpC
     549#                            print k,'   new:',OpCtxt.replace(' ','')
     550                            break
    550551                        else:
    551552                            OpCtxt = OpCtxt.replace(' ','')
    … …  
    558559    def genSSGOps():
    559560        SSGOps = SSGData['SSGOps'][:]
     561        OrthOp = {'g':[1,2,3],'a':[3,1,2],'b':[2,3,1]}
    560562        iFrac = {}
    561563        for i,frac in enumerate(SSGData['modSymb']):
    562564            if frac in ['1/2','1/3','1/4','1/6','1']:
    563                 iFrac[i] = frac
     565                iFrac[i] = frac+'.'
    564566        print SGData['SpGrp']+SSymbol
    565567        print 'SSGKl',SSGKl,'genQ',genQ,'iFrac',iFrac,'modSymb',SSGData['modSymb']
    566568# set identity & 1,-1; triclinic
    567569        SSGOps[0][0][3,3] = 1.
    568 # expand if centrosymmetric
    569         if SGData['SGInv']:
    570             SSGOps += [[-1*M,V] for M,V in SSGOps[:]]
     570## expand if centrosymmetric
     571#        if SGData['SGInv']:
     572#            SSGOps += [[-1*M,V] for M,V in SSGOps[:]]
    571573# monoclinic - all done & all checked
    572574        if SGData['SGPtGrp'] in ['2','m']:  #OK
    … …  
    576578                SSGOps[1][0][3,i] = -SSGKl[0]
    577579        elif SGData['SGPtGrp'] == '2/m':    #OK
    578             for i,j in enumerate([1,3]):
    579                 SSGOps[j][0][3,3] = -SSGKl[i]
    580                 if genQ[i]:
    581                     SSGOps[j][1][3] = genQ[i]
    582                 for k in iFrac:
    583                     SSGOps[j][0][3,k] = SSGKl[i]
     580            SSGOps[1][0][3,3] = SSGKl[1]
     581            if gensym:
     582                SSGOps[1][1][3] = 0.5
     583            for i in iFrac:
     584                SSGOps[1][0][3,i] = SSGKl[0]
    584585           
    585586# orthorhombic
    586587        elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm','mmm']:
     588            for a in ['a','b','g']:
     589                if a in SSGData['modSymb']:
     590                    Gens = OrthOp[a]
     591            for j in iFrac:
     592                for i in Gens:
     593                    if i != j:
     594                        SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSGKl[i-1]
    587595            for i in [0,1,2]:
    588                 SSGOps[i+1][0][3,3] = SSGKl[i]
    589                 SSGOps[i+1][1][3] = genQ[i]
    590             for i in iFrac:
    591                 SSGOps[1][0][3,i] = -1
    592             print SSMT2text(SSGOps[1]).replace(' ',''),SSMT2text(SSGOps[2]).replace(' ',''), \
    593                 SSMT2text(SSGOps[3]).replace(' ','')
     596                SSGOps[(i+1)%3+1][0][3,3] = SSGKl[(i+1)%3]  #OK
     597                SSGOps[(i+1)%3+1][1][3] = genQ[(i+1)%3]     #OK
     598                E,SSGOps = extendSSGOps(SSGOps)
     599                if not E:
     600                    return E,SSGOps
     601        elif SGData['SGPtGrp'] == 'mmm':
     602            for i in [1,2,8]:
     603                for j in iFrac:
     604                    if i-1 != j:
     605                        SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSGKl[i-1]
     606            for i in [0,1,7]:
     607                SSGOps[(i+1)%3+1][0][3,3] = SSGKl[(i+1)%3]
     608                SSGOps[(i+1)%3+1][1][3] = genQ[(i+1)%3]
     609                E,SSGOps = extendSSGOps(SSGOps)
     610                if not E:
     611                    return E,SSGOps
    594612               
    595 # tetragonal
     613# tetragonal - all done & checked
    596614        elif SGData['SGPtGrp'] == '4':  #OK
    597615            SSGOps[1][0][3,3] = SSGKl[0]
    … …  
    606624            if '1/2' in SSGData['modSymb']:
    607625                SSGOps[1][0][3,1] = -SSGKl[0]
    608             for i,j in enumerate([1,6]):
    609                 SSGOps[j][0][3,3] = SSGKl[i]
     626            for i,j in enumerate([1,3]):
     627                SSGOps[j][0][3,3] = 1
    610628                if genQ[i]:
    611629                    SSGOps[j][1][3] = genQ[i]
    … …  
    613631                if not E:
    614632                    return E,SSGOps
    615         elif SGData['SGPtGrp'] in ['422','4mm','-42m','-4m2',]:
    616             for i,j in enumerate([1,4,5]):
    617                 if '1/2' in SSGData['modSymb']:
     633        elif SGData['SGPtGrp'] in ['422','4mm','-42m','-4m2',]: #OK
     634            iGens = [1,4,5]
     635            if SGData['SGPtGrp'] in ['4mm','-4m2',]:
     636                iGens = [1,6,7]
     637            for i,j in enumerate(iGens):
     638                if '1/2' in SSGData['modSymb'] and i < 2:
    618639                    SSGOps[j][0][3,1] = -SSGKl[i]
    619                 if SGData['SGPtGrp'] in ['422','-42m','-4m2',]:
    620                     SSGOps[j][0][3,3] = SSGKl[i]
    621                     if i and genQ[2]:
    622                         SSGOps[j][1][3] = genQ[i]
    623                 else:     #4mm               
    624                     SSGOps[j][0][3,3] = -SSGKl[i]
    625                     if genQ[i]:
    626                         SSGOps[j][1][3] = genQ[i]
     640                SSGOps[j][0][3,3] = SSGKl[i]
     641                if genQ[i]:
     642                    SSGOps[j][1][3] = -genQ[i]
    627643                E,SSGOps = extendSSGOps(SSGOps)
    628644                if not E:
    629645                    return E,SSGOps
    630         elif SGData['SGPtGrp'] in ['4/mmm',]:
     646        elif SGData['SGPtGrp'] in ['4/mmm',]:#OK
    631647            if '1/2' in SSGData['modSymb']:
    632648                SSGOps[1][0][3,1] = -SSGKl[0]
    633649                SSGOps[6][0][3,1] = SSGKl[1]
    634             for i,j in enumerate([1,10,6,7]):
    635                 SSGOps[j][0][3,3] = SSGKl[i]
    636                 if genQ[i]:
    637                     SSGOps[j][1][3] = genQ[i]
     650                if modsym:
     651                   SSGOps[1][1][3]  = -genQ[3]
     652            for i,j in enumerate([1,2,6,7]):
     653                SSGOps[j][0][3,3] = 1
     654                SSGOps[j][1][3] = genQ[i]
    638655                E,Result = extendSSGOps(SSGOps)
    639656                if not E:
    640                     for Op in SSGOps:
    641                         print SSMT2text(Op)
    642657                    return E,Result
    643658                else:
    644659                    SSGOps = Result
    645660               
    646 # trigonal - all done
     661# trigonal - all done & checked
    647662        elif SGData['SGPtGrp'] == '3':  #OK
    648663            SSGOps[1][0][3,3] = SSGKl[0]
    … …  
    673688            ids = [1,3]
    674689            if SGData['SGPtGrp'] == '-31m':
    675                 ids = [7,3]
     690                ids = [1,3]
    676691            if '1/3' in SSGData['modSymb']:
    677692                SSGOps[ids[0]][0][3,1] = -SSGKl[0]
    678693            for i,j in enumerate(ids):
    679                 SSGOps[j][0][3,3] = SSGKl[i]
     694                SSGOps[j][0][3,3] = 1
    680695                if genQ[i+1]:
    681696                    SSGOps[j][1][3] = genQ[i+1]
    682697                     
    683 # hexagonal
     698# hexagonal all done & checked
    684699        elif SGData['SGPtGrp'] == '6':  #OK
    685700            SSGOps[1][0][3,3] = SSGKl[0]
    … …  
    691706            SSGOps[1][1][3] = genQ[0]
    692707            SSGOps[2][1][3] = genQ[1]
    693         elif SGData['SGPtGrp'] in ['622','6mm','-62m','-6m2',]: #OK
    694             for i,j in enumerate([1,10,11]):
     708        elif SGData['SGPtGrp'] in ['622',]: #OK
     709            for i,j in enumerate([1,8,9]):
    695710                SSGOps[j][0][3,3] = SSGKl[i]
    696711                if genQ[i]:
    697712                    SSGOps[j][1][3] = genQ[i]
    698713                E,SSGOps = extendSSGOps(SSGOps)
    699         elif SGData['SGPtGrp'] in ['6/mmm',]: #not OK
    700             for i,j in enumerate([1,15,10,11]):
     714           
     715        elif SGData['SGPtGrp'] in ['6mm','-62m','-6m2',]: #OK
     716            for i,j in enumerate([1,6,7]):
    701717                SSGOps[j][0][3,3] = SSGKl[i]
     718                if genQ[i]:
     719                    SSGOps[j][1][3] = genQ[i]
     720                E,SSGOps = extendSSGOps(SSGOps)
     721        elif SGData['SGPtGrp'] in ['6/mmm',]: # OK
     722            for i,j in enumerate([1,2,10,11]):
     723                SSGOps[j][0][3,3] = 1
    702724                if genQ[i]:
    703725                    SSGOps[j][1][3] = genQ[i]
    … …  
    738760        elif SGData['SGPtGrp'] in ['222',] and sym not in ['','s00','0s0','00s']:
    739761            return False
    740         elif SGData['SGPtGrp'] in ['2mm','m2m','mm2','mmm'] and sym not in GenSymList[4:15]:
     762        elif SGData['SGPtGrp'] in ['2mm','m2m','mm2','mmm'] and sym not in ['',]+GenSymList[4:15]:
    741763            return False
    742764#tetragonal - all done
    … …  
    749771        elif SGData['SGPtGrp'] in ['422',] and sym not in ['','q00','s00']:
    750772            return False         
    751         elif SGData['SGPtGrp'] in ['4mm',] and sym not in ['','ss0','s0s','0ss','qq0','qqs']:
     773        elif SGData['SGPtGrp'] in ['4mm',] and sym not in ['','ss0','s0s','0ss','00s',]:
    752774            return False
    753775        elif SGData['SGPtGrp'] in ['-4m2',] and sym not in ['','0s0','0q0']:
    754776            return False
    755         elif SGData['SGPtGrp'] in ['-42m',] and sym not in ['','00s','00q']:
     777        elif SGData['SGPtGrp'] in ['-42m',] and sym not in ['','0ss','00q']:
    756778            return False
    757         elif SGData['SGPtGrp'] in ['4/mmm',] and sym not in ['','s00s','s0s0','00ss','000s',]:
     779        elif SGData['SGPtGrp'] in ['4/mmm',] and sym not in ['','s00s','s0s0','00ss',]:
    758780            return False
    759781#trigonal/rhombohedral - all done
    … …  
    797819    LaueList = ['-1','2/m','mmm','4/m','4/mmm','3R','3mR','3','3m1','31m','6/m','6/mmm','m3','m3m']
    798820    GenSymList = ['','s','0s','s0', '00s','0s0','s00','s0s','ss0','0ss','q00','0q0','00q','qq0','q0q', '0qq',
    799         'q','qqs','s0s0','00ss','s00s','000s','t','t00','t0','h','h00']
     821        'q','qqs','s0s0','00ss','s00s','t','t00','t0','h','h00']
    800822    Fracs = {'1/2':0.5,'1/3':1./3,'1':1.0,'0':0.,'s':.5,'t':1./3,'q':.25,'h':1./6,'a':0.,'b':0.,'g':0.}
    801823    LaueId = LaueList.index(SGData['SGLaue'])
    … …  
    10011023    A,U = OpA
    10021024    B,V = OpB
    1003     M = np.inner(B,A)
     1025    M = np.inner(B,A.T)
    10041026    W = np.inner(B,U)+V
    10051027    return M,W
    … …  
    18401862    'C 2/n':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',],
    18411863    #orthorhombic   
    1842     'P 2 2 2':['(a00)','(0b0)','(00g)','(a00)s00','(0b0)0s0','(00g)00s',
    1843         '(a1/20)','(a01/2)','(0b1/2)','(1/2b0)','(01/2g)','(1/20g)',
    1844         '(a1/21/2)','(1/2b1/2)','(1/21/2g)',],
    1845        
    1846     'P 2 2 21':['(a00)','(0b0)','(00g)','(a00)s00','(0b0)0s0',
    1847         '(a1/20)','(1/2b0)','(01/2g)','(1/20g)','(1/21/2g)',],
    1848     'P 2 21 2':['(a00)','(0b0)','(00g)','(a00)s00','(00g)00s',
    1849         '(a01/2)','(1/20g)','(0b1/2)','(1/2b0)','(1/2b1/2)',],
    1850     'P 21 2 2':['(a00)','(0b0)','(00g)','(0b0)0s0','(00g)00s',
    1851         '(01/2g)','(0b1/2)','(a01/2)','(a1/20)','(a1/21/2)',],
    1852        
    1853     'P 21 21 2':['(a00)','(0b0)','(00g)','(00g)00s','(a01/2)','(0b1/2)',],
    1854     'P 21 2 21':['(a00)','(0b0)','(00g)','(0b0)0s0','(a1/20)','(01/2g)',],
    1855     'P 2 21 21':['(a00)','(0b0)','(00g)','(a00)s00','(1/2b0)','(1/20g)',],
    1856        
    1857     'P 21 21 21':['(a00)','(0b0)','(00g)',],
     1864    'P 2 2 2':['(00g)','(00g)00s','(01/2g)','(01/2g)00s','(1/20g)','(1/20g)00s','(1/21/2g)','(1/21/2g)00s',
     1865        '(a00)','(a00)s00','(a01/2)','(a01/2)s00','(a1/20)','(a1/20)s00','(a1/21/2)','(a1/21/2)s00',
     1866        '(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0','(1/2b0)','(1/2b0)0s0','(1/2b1/2)','(1/2b1/2)0s0',],
     1867       
     1868    'P 2 2 21':['(00g)','(00g)00s','(01/2g)','(01/2g)00s','(1/20g)','(1/20g)00s','(1/21/2g)','(1/21/2g)00s',
     1869        '(a00)','(a00)s00','(a1/20)','(a1/20)s00','(0b0)','(0b0)0s0','(1/2b0)','(1/2b0)0s0',],
     1870    'P 2 21 2':['(a00)','(a00)s00','(a01/2)','(a01/2)s00','(a1/20)','(a1/20)s00','(a1/21/2)','(a1/21/2)s00',
     1871        '(00g)','(00g)00s','(01/2g)','(01/2g)00s','(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0',],
     1872    'P 21 2 2':['(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0','(1/2b0)','(1/2b0)0s0','(1/2b1/2)','(1/2a1/2)0s0',
     1873        '(00g)','(00g)00s','(1/20g)','(1/20g)00s','(a00)','(a00)s00','(a01/2)','(a01/2)s00',],
     1874       
     1875    'P 21 21 2':['(00g)','(00g)00s','(a00)','(a00)s00','(a01/2)','(a01/2)s00',
     1876        '(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0',],
     1877    'P 21 2 21':['(0b0)','(0b0)0s0','(00g)','(00g)00s','(01/2g)','(01/2g)00s',
     1878        '(a00)','(a00)s00','(a1/20)','(a1/20)s00',],
     1879    'P 2 21 21':['(a00)','(a00)s00','(00g)','(00g)00s','(1/20g)','(1/20g)00s',
     1880        '(0b0)','(0b0)0s0','(1/2b0)','(1/2b0)0s0',],
     1881       
     1882    'P 21 21 21':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
     1883       
     1884    'C 2 2 21':['(00g)','(00g)00s','(10g)','(10g)00s','(01g)','(01g)00s','(a00)',
     1885        '(a00)s00','(0b0)','(0b0)0s0',],
     1886    'A 21 2 2':['(a00)','(a00)s00','(a10)','(a10)s00','(a01)','(a01)s00','(0b0)',
     1887        '(0b0)0s0','(00g)','(00g)00s',],
     1888    'B 2 21 2':['(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0','(a00)',
     1889        '(a00)s00','(00g)','(00g)00s',],
     1890       
     1891    'C 2 2 2':['(00g)','(00g)00s','(10g)','(10g)00s','(a00)','(a00)s00','(a01/2)',
     1892        '(a01/2)s00','(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0',],
     1893    'A 2 2 2':['(a00)','(a00)s00','(a10)','(a10)s00','(0b0)','(0b0)0s0','(1/2b0)',
     1894        '(1/2b0)0s0','(00g)','(00g)00s','(1/20g)','(1/20g)00s',],
     1895    'B 2 2 2':['(0b0)','(0b0)0b0','(1b0)','(1b0)0s0','(a00)','(a00)s00','(a1/20)',
     1896        '(a1/20)0s0','(00g)','(00g)00s','(01/2g)','(01/2g)00s',],
     1897       
     1898    'F 2 2 2':['(00g)','(00g)00s','(10g)','(10g)00s','(01g)','(01g)00s','(a00)','(a00)s00',
     1899        '(a10)','(a10)s00','(a01)','(a01)s00','(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0',],
     1900       
     1901    'I 2 2 2':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
     1902       
     1903    'I 21 21 21':['(00g)','(00g)00s','(a00','(a00)s00','(0b0)','(0b0)0s0',],
    18581904       
    18591905    'P m m 2':['(a00)','(0b0)','(00g)',
    … …  
    19181964    'P n 2 n':[],
    19191965       
    1920     'P m m m':[],
    1921        
    1922     'P n n n':[],
    1923        
    1924     'P c c m':[],
     1966    'P m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(01/2g)0s0','(01/2g)ss0',
     1967                    '(1/20g)','(1/20g)s00','(1/20g)0s0','(1/20g)ss0','(1/21/2g)','(1/21/2g)s00','(1/21/2g)0s0','(1/21/2g)ss0',
     1968                    '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a01/2)00s','(a01/2)0ss',
     1969                    '(a1/20)','(a1/20)0s0','(a1/20)00s','(a1/20)0ss','(a1/21/2)','(a1/21/2)0s0','(a1/21/2)00s','(a1/21/2)0ss',
     1970                    '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(0b1/2)','(0b1/2)s00','(0b1/2)00s','(0g1/2)s0s',
     1971                    '(1/2b0)','(1/2b0)s00','(1/2b0)00s','(1/2b0)s0s','(1/2b1/2)','(1/2b1/2)s00','(1/2b1/2)00s','(1/2b1/2)s0s',],
     1972       
     1973    'P n n n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0','(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s',
     1974                    '(1/21/2g)','(1/21/2g)00s','(a1/21/2)','(a1/21/2)s00','(1/2b1/2)','(1/2b1/2)0s0',],
     1975       
     1976    'P c c m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(01/2g)0s0','(01/2g)ss0',
     1977                    '(1/20g)','(1/20g)s00','(1/20g)0s0','(1/20g)ss0','(1/21/2g)','(1/21/2g)s00','(1/21/2g)0s0','(1/21/2g)ss0',
     1978                    '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a1/20)','(a1/20)0s0','(a1/20)00s','(a1/20)0ss',
     1979                    '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)s00','(1/2b0)00s','(1/2b0)s0s',],
    19251980    'P m a a':[],
    19261981    'P b m b':[],
    … …  
    20162071        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    20172072       
    2018     'C 2 2 21':['(a00)','(0b0)','(00g)','(10g)','(01g)',],
    2019     'C 2 2 2':[],
    20202073    'C m m 2':[],
    20212074    'C m c 21':[],
    … …  
    20382091    'C c c a':[],
    20392092    'C m c m':[],
    2040     'I 2 2 2':[],
    2041     'I 21 21 21':[],
    20422093    'I m m m':[],
    20432094       
    … …  
    20822133    'I m a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    20832134        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2084        
    2085     'F 2 2 2':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2086         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s',
    2087         '(10g)','(10g)s00','(10g)0s0','(10g)ss0','(a10)','(a10)0s0',
    2088         '(a10)00s','(a10)0ss','(0b1)','(0b1)s00','(0b1)00s','(0b1)s0s',
    2089         '(01g)','(01g)s00','(01g)0s0','(01g)ss0','(a01)','(a01)0s0',
    2090         '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
    20912135       
    20922136    'F m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    … …  
    21412185    'P 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21422186        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2143     'P 4 b m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs',],
     2187    'P 4 b m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)00s',],
    21442188    'P 42 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21452189        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2146     'P 42 n m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs',],
     2190    'P 42 n m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)00s',],
    21472191    'P 4 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21482192        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2149     'P 4 n c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs'],
     2193    'P 4 n c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)00s'],
    21502194    'P 42 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21512195        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2152     'P 42 b c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs'],
    2153     'P -4 2 m':['(00g)','(00g)00s','(1/21/2g)','(1/21/2g)00s',],
    2154     'P -4 2 c':['(00g)','(00g)00s',],
    2155     'P -4 21 m':['(00g)','(00g)00s',],
    2156     'P -4 21 c':['(00g)','(00g)00s',],
     2196    'P 42 b c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)00s'],
     2197    'P -4 2 m':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
     2198    'P -4 2 c':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
     2199    'P -4 21 m':['(00g)','(00g)0ss',],
     2200    'P -4 21 c':['(00g)','(00g)0ss',],
    21572201    'P -4 m 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0s0',],
    21582202    'P -4 c 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0s0',],
    2159     'P -4 b 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0q0',],
    2160     'P -4 n 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0q0',],
     2203    'P -4 b 2':['(00g)','(00g)0s0','(1/21/2g)0q0',],
     2204    'P -4 n 2':['(00g)','(00g)0s0','(1/21/2g)0q0',],
    21612205    'P 4/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    21622206        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    21632207    'P 4/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    21642208        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    2165     'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2166         '(1/21/2g)','(1/21/2g)000s',],
    2167     'P 4/n n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2168         '(1/21/2g)','(1/21/2g)000s',],
     2209    'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
     2210    'P 4/n n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
    21692211    'P 4/m b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    21702212    'P 4/m n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    … …  
    21752217    'P 42/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    21762218        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    2177     'P 42/n b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2178         '(1/21/2g)','(1/21/2g)000s',],
    2179     'P 42/n n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2180         '(1/21/2g)','(1/21/2g)000s',],
     2219    'P 42/n b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
     2220    'P 42/n n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
    21812221    'P 42/m b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    21822222    'P 42/m n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    … …  
    21962236    'I -4 m 2':['(00g)','(00g)0s0',],
    21972237    'I -4 c 2':['(00g)','(00g)0s0',],
    2198     'I -4 2 m':['(00g)','(00g)00s',],
    2199     'I -4 2 d':['(00g)','(00g)00s',],
     2238    'I -4 2 m':['(00g)','(00g)0ss',],
     2239    'I -4 2 d':['(00g)','(00g)0ss',],
    22002240    'I 4/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    22012241    'I 4/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
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