Changeset 1547


Ignore:
Timestamp:
Oct 29, 2014 6:56:39 AM (9 years ago)
Author:
vondreele
Message:

change "Crystal size" to "Domain size"
use lookups for allowed super symmetries for GSAS-II standard space groups as used in the indexing routine.
supersymmetry for trigonal/rhomahedral & hexagonal all complete & checked
supersylmmetry for monoclinic & tetragonal all complete but get errors
orthorhombic not done yet
min Nc/No? set to 2 (at 1 it failed) for indexing

Location:
trunk
Files:
4 edited

Legend:

Unmodified
Added
Removed

  • trunk/GSASIIddataGUI.py

    r1483 r1547  
    900900            if UseList[item]['Size'][0] == 'isotropic':
    901901                isoSizer = wx.BoxSizer(wx.HORIZONTAL)
    902                 isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
     902                isoSizer.Add(TopSizer(' Domain size model: ',['isotropic','uniaxial','ellipsoidal'],
    903903                    'Size',OnSizeType),0,WACV)
    904904                isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
    905905                isoSizer.Add(ResetSizer('isotropic',OnResetSize),0,WACV)
    906906                mainSizer.Add(isoSizer)
    907                 mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.5f',
     907                mainSizer.Add(IsoSizer(u'size(\xb5m): ','Size','%.5f',
    908908                    OnSizeVal,OnSizeRef),0,WACV)
    909909            elif UseList[item]['Size'][0] == 'uniaxial':
    910910                uniSizer = wx.BoxSizer(wx.HORIZONTAL)
    911                 uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
     911                uniSizer.Add(TopSizer(' Domain size model: ',['isotropic','uniaxial','ellipsoidal'],
    912912                    'Size',OnSizeType),0,WACV)
    913913                uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
    … …  
    918918            elif UseList[item]['Size'][0] == 'ellipsoidal':
    919919                ellSizer = wx.BoxSizer(wx.HORIZONTAL)
    920                 ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
     920                ellSizer.Add(TopSizer(' Domain size model: ',['isotropic','uniaxial','ellipsoidal'],
    921921                    'Size',OnSizeType),0,WACV)
    922922                ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))

  • trunk/GSASIIphsGUI.py

    r1545 r1547  
    231231                    if generalData['Type'] in ['modulated',]:
    232232                        generalData['SuperSg'] = SetDefaultSSsymbol()
     233                        generalData['SSGData'] = G2spc.SSpcGroup(generalData['SGData'],generalData['SuperSg'])[1]
    233234                    wx.CallAfter(UpdateGeneral)
    234235                else:
    … …  
    259260                if generalData['Type'] in ['modulated',]:
    260261                    generalData['SuperSg'] = SetDefaultSSsymbol()
     262                    generalData['SSGData'] = G2spc.SSpcGroup(generalData['SGData'],generalData['SuperSg'])[1]
    261263                wx.CallAfter(UpdateGeneral)
    262264               
    … …  
    589591            dimSizer.Add(dim,0,WACV)
    590592            dimSizer.Add(wx.StaticText(General,label=' Superspace group: '+generalData['SGData']['SpGrp']),0,WACV)
    591             superGp = wx.TextCtrl(General,value=generalData['SuperSg'],style=wx.TE_PROCESS_ENTER)
    592             superGp.Bind(wx.EVT_TEXT_ENTER,OnSuperGp)       
     593            SSChoice = G2spc.ssdict.get(generalData['SGData']['SpGrp'],[])
     594            if SSChoice:
     595                superGp = wx.ComboBox(General,value=generalData['SuperSg'],choices=SSChoice,style=wx.CB_READONLY|wx.CB_DROPDOWN)
     596                superGp.Bind(wx.EVT_COMBOBOX,OnSuperGp)
     597            else:   #nonstandard space group symbol not in my dictionary
     598                superGp = wx.TextCtrl(General,value=generalData['SuperSg'],style=wx.TE_PROCESS_ENTER)
     599                superGp.Bind(wx.EVT_TEXT_ENTER,OnSuperGp)                       
    593600            dimSizer.Add(superGp,0,WACV)
    594601            modSizer.Add(dimSizer)

  • trunk/GSASIIpwdGUI.py

    r1541 r1547  
    25242524    littleSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Max Nc/Nobs '),0,WACV)
    25252525    NcNo = wx.SpinCtrl(G2frame.dataDisplay)
    2526     NcNo.SetRange(1,6)
     2526    NcNo.SetRange(2,6)
    25272527    NcNo.SetValue(controls[2])
    25282528    NcNo.Bind(wx.EVT_SPINCTRL,OnNcNo)
    … …  
    25752575    hklShow.Bind(wx.EVT_BUTTON,OnHklShow)
    25762576    littleSizer.Add(hklShow,0,WACV)
     2577    #Add super lattice option here
    25772578    mainSizer.Add(littleSizer,0)
    25782579   
    … …  
    26072608            littleSizer.Add(volVal,0,WACV)
    26082609    mainSizer.Add(littleSizer,0)
     2610    #if super lattice add super lattice choice based on space group & modulation values
     2611    #based on super lattice choice - do refl gen following these choices as above
     2612    #then make new phase will make modulated one with these choices
    26092613       
    26102614    mainSizer.Layout()   

  • trunk/GSASIIspc.py

    r1546 r1547  
    647647                if genQ[i]:
    648648                    SSGOps[j][1][3] = genQ[i]
    649                 for k in iFrac:
    650                     print i,k,SSGKl[i],SSGOps[j][0]
    651                     SSGOps[j][0][3,k] = SSGKl[i]
     649#                for k in iFrac:
     650#                    SSGOps[j][0][3,k] = SSGKl[i]
    652651                E,SSGOps = extendSSGOps(SSGOps)
    653652               
    … …  
    734733    def checkGen(gensym):
    735734        sym = ''.join(gensym)
     735        print str(SSGKl),sym
    736736# monoclinic - all done
    737737        if str(SSGKl) == '[-1]' and sym == 's':
    738738            return False
    739         elif str(SSGKl) == '[-1, 1]' and sym == 's0':
    740             return False
    741         elif str(SSGKl) == '[1, -1]' and sym == '0s':
    742             return False
     739        elif SGData['SGPtGrp'] in ['2/m',]:
     740            if str(SSGKl) == '[-1, 1]' and sym == '0s':
     741                return False
     742            elif str(SSGKl) == '[1, -1]' and sym == 's0':
     743                return False
    743744#orthorhombic - all
    744745        elif SGData['SGPtGrp'] in ['222',] and sym not in ['','s00','0s0','00s']:
    … …  
    817818        return 'unknown generator symbol '+''.join(gensym),None
    818819    try:
     820        print modsym,''.join(modsym)
    819821        LaueModId = LaueModList.index(''.join(modsym))
    820822    except ValueError:
    … …  
    17131715        ),
    17141716    'Cmmm':('C 2 2 21','C 2 2 2','C m m 2','C m c 21','C c c 2','C m 2 m','C 2 m m',
    1715         'C m 2 a','C 2 m b','C 2 c m','C c 2 m','C 2 c m','C c 2 m', # check: C c 2 m & C c 2 m twice
     1717        'C m 2 a','C 2 m b','C 2 c m','C c 2 m','C 2 c m',
    17161718        'C m c a','C m m m','C c c m','C m m a','C c c a','C m c m',),
    17171719    'Immm':('I 2 2 2','I 21 21 21','I m m m',
    … …  
    17541756        'F -4 3 c','F m -3 m','F m 3 m','F m -3 c','F d -3 m','F d -3 c',),
    17551757}
     1758
     1759ssdict = {}
     1760'''A dictionary of superspace group symbols allowed for each entry in spglist
     1761(except cubics). Monoclinics are all b-unique setting.
     1762'''
     1763ssdict = {
     1764    'P 1':['(abg)',],'P -1':['(abg)',],
     1765    #monoclinic - done
     1766    'P 2':['(a0g)','(a1/2g)','(0b0)','(0b0)s','(1/2b0)','(0b1/2)',],
     1767    'P 21':['(a0g)','(0b0)','(0b0)s','(1/2b0)','(0b1/2)','(1/2b0)s','(0b1/2)s',],
     1768    'P m':['(a0g)','(a0g)s','(a1/2g)','(a1/2g)s','(0b0)','(1/2b0)','(0b1/2)',],
     1769    'P a':['(a0g)','(a1/2g)','(a0g)s','(a1/2g)s','(0b0)','(0b1/2)',],
     1770    'P c':['(a0g)','(a1/2g)','(a0g)s','(a1/2g)s','(0b0)','(1/2b0)',],
     1771    'P n':['(a0g)','(a1/2g)','(a0g)s','(a1/2g)s','(0b0)','(1/2b1/2)',],
     1772    'P 2/m':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1773        '(0b0)','(0b0)s0','(1/2b0)','(0b1/2)','(1/2b0)s0','(0b1/2)s0',],
     1774    'P 21/m':['(a0g)','(a0g)0s','(0b0)','(0b0)s',
     1775        '(1/2b0)','(0b1/2)','(1/2b0)s0','(0b1/2)s0'],
     1776    'P 2/c':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1777        '(0b0)','(0b0)s0','(1/2b0)','(1/2b0)s0',],
     1778    'P 2/a':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1779        '(0b0)','(0b0)s0','(0b1/2)','(0b1/2)s0',],
     1780    'P 2/n':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1781        '(0b0)','(0b0)s0','(1/2b1/2)','(1/2b1/2)s0',],
     1782    'P 21/c':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(1/2b0)','(1/2b0)s0',],
     1783    'P 21/a':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(0b1/2)','(0b1/2)s0',],
     1784    'P 21/n':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(1/2b1/2)','(1/2b1/2)s0',],
     1785    'C 2':['(a0g)','(0b0)','(0b0)s','(0b1/2)','(0b1/2)s',],
     1786    'C m':['(a0g)','(a0g)s','(0b0)','(0b1/2)',],
     1787    'C c':['(a0g)','(a0g)s','(0b0)',],
     1788    'C n':['(a0g)','(a0g)s','(0b0)',],
     1789    'C 2/m':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',
     1790        '(1/2b0)','(0b1/2)','(1/2b0)s0','(0b1/2)s0',],
     1791    'C 2/c':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',],
     1792    'C 2/n':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',],
     1793    #orthorhombic   
     1794    'P 2 2 2':['(a00)','(0b0)','(00g)','(a00)s00','(0b0)0s0','(00g)00s',
     1795        '(a1/20)','(a01/2)','(0b1/2)','(1/2b0)','(01/2g)','(1/20g)',
     1796        '(a1/21/2)','(1/2b1/2)','(1/21/2g)',],
     1797       
     1798    'P 2 2 21':['(a00)','(0b0)','(00g)','(a00)s00','(0b0)0s0',
     1799        '(a1/20)','(1/2b0)','(01/2g)','(1/20g)','(1/21/2g)',],
     1800    'P 2 21 2':['(a00)','(0b0)','(00g)','(a00)s00','(00g)00s',
     1801        '(a01/2)','(1/20g)','(0b1/2)','(1/2b0)','(1/2b1/2)',],
     1802    'P 21 2 2':['(a00)','(0b0)','(00g)','(0b0)0s0','(00g)00s',
     1803        '(01/2g)','(0b1/2)','(a01/2)','(a1/20)','(a1/21/2)',],
     1804       
     1805    'P 21 21 2':['(a00)','(0b0)','(00g)','(00g)00s','(a01/2)','(0b1/2)',],
     1806    'P 21 2 21':['(a00)','(0b0)','(00g)','(0b0)0s0','(a1/20)','(01/2g)',],
     1807    'P 2 21 21':['(a00)','(0b0)','(00g)','(a00)s00','(1/2b0)','(1/20g)',],
     1808       
     1809    'P 21 21 21':['(a00)','(0b0)','(00g)',],
     1810       
     1811    'P m m 2':['(a00)','(0b0)','(00g)',
     1812        '(a00)s00','(0b0)0s0','(00g)s0s','(00g)ss0','(00g)0ss',
     1813        '(a1/20)','(a01/2)','(0b1/2)','(1/2b0)','(01/2g)','(1/20g)',
     1814        '(a1/21/2)','(1/2b1/2)','(1/21/2g)',],
     1815    'P m 2 m':[],
     1816    'P 2 m m':[],
     1817       
     1818    'P m c 21':[],
     1819    'P c m 21':[],
     1820    'P 21 m a':[],
     1821    'P 21 a m':[],
     1822    'P b 21 m':[],
     1823    'P m 21 b':[],
     1824       
     1825    'P c c 2':[],
     1826    'P 2 a a':[],
     1827    'P b 2 b':[],
     1828       
     1829    'P m a 2':[],
     1830    'P b m 2':[],
     1831    'P 2 m b':[],
     1832    'P 2 c m':[],
     1833    'P c 2 m':[],
     1834    'P m 2 a':[],
     1835       
     1836    'P c a 21':[],
     1837    'P b c 21':[],
     1838    'P 21 a b':[],
     1839    'P 21 c a':[],
     1840    'P c 21 b':[],
     1841    'P b 21 a':[],
     1842       
     1843    'P n c 2':[],
     1844    'P c n 2':[],
     1845    'P 2 n a':[],
     1846    'P 2 a n':[],
     1847    'P b 2 n':[],
     1848    'P n 2 b':[],
     1849       
     1850    'P m n 21':[],
     1851    'P n m 21':[],
     1852    'P 21 m n':[],
     1853    'P 21 n m':[],
     1854    'P n 21 m':[],
     1855    'P m 21 n':[],
     1856       
     1857    'P b a 2':[],
     1858    'P 2 c b':[],
     1859    'P c 2 a':[],
     1860       
     1861    'P n a 21':[],
     1862    'P b n 21':[],
     1863    'P 21 n b':[],
     1864    'P 21 c n':[],
     1865    'P c 21 n':[],
     1866    'P n 21 a':[],
     1867       
     1868    'P n n 2':[],
     1869    'P 2 n n':[],
     1870    'P n 2 n':[],
     1871       
     1872    'P m m m':[],
     1873       
     1874    'P n n n':[],
     1875       
     1876    'P c c m':[],
     1877    'P m a a':[],
     1878    'P b m b':[],
     1879       
     1880    'P b a n':[],
     1881    'P n c b':[],
     1882    'P c n a':[],
     1883       
     1884    'P m m a':[],
     1885    'P m m b':[],
     1886    'P b m m':[],
     1887    'P c m m':[],
     1888    'P m c m':[],
     1889    'P m a m':[],
     1890       
     1891    'P n n a':[],
     1892    'P n n b':[],
     1893    'P b n n':[],
     1894    'P c n n':[],
     1895    'P n c n':[],
     1896    'P n a n':[],
     1897       
     1898    'P m n a':[],
     1899    'P n m b':[],
     1900    'P b m n':[],
     1901    'P c n m':[],
     1902    'P n c m':[],
     1903    'P m a n':[],
     1904       
     1905    'P c c a':[],
     1906    'P c c b':[],
     1907    'P b a a':[],
     1908    'P c a a':[],
     1909    'P b c b':[],
     1910    'P b a b':[],
     1911       
     1912    'P b a m':[],
     1913    'P m c b':[],
     1914    'P c m a':[],
     1915       
     1916    'P c c n':[],
     1917    'P n a a':[],
     1918    'P b n b':[],
     1919       
     1920    'P b c m':[],
     1921    'P c a m':[],
     1922    'P m c a':[],
     1923    'P m a b':[],
     1924    'P b m a':[],
     1925    'P c m b':[],
     1926       
     1927    'P n n m':[],
     1928    'P m n n':[],
     1929    'P n m n':[],
     1930       
     1931    'P m m n':[],
     1932    'P n m m':[],
     1933    'P m n m':[],
     1934       
     1935    'P b c n':[],
     1936    'P c a n':[],
     1937    'P n c a':[],
     1938    'P n a b':[],
     1939    'P b n a':[],
     1940    'P c n b':[],
     1941       
     1942    'P b c a':[],
     1943    'P c a b':[],
     1944       
     1945    'P n m a':[],
     1946    'P m n b':[],
     1947    'P b n m':[],
     1948    'P c m n':[],
     1949    'P m c n':[],
     1950    'P n a m':[],
     1951       
     1952    'C 2 2 21':['(a00)','(0b0)','(00g)','(10g)','(01g)',],
     1953    'C 2 2 2':[],
     1954    'C m m 2':[],
     1955    'C m c 21':[],
     1956    'C c c 2':[],
     1957       
     1958    'C m 2 m':[],
     1959    'C 2 m m':[],
     1960       
     1961    'C m 2 a':[],
     1962    'C 2 m b':[],
     1963       
     1964    'C 2 c m':[],
     1965    'C c 2 m':[],
     1966    'C 2 c m':[],
     1967       
     1968    'C m c a':[],
     1969    'C m m m':[],
     1970    'C c c m':[],
     1971    'C m m a':[],
     1972    'C c c a':[],
     1973    'C m c m':[],
     1974    'I 2 2 2':[],
     1975    'I 21 21 21':[],
     1976    'I m m m':[],
     1977       
     1978    'I m m 2':[],
     1979    'I m 2 m':[],
     1980    'I 2 m m':[],
     1981       
     1982    'I b a 2':[],
     1983    'I 2 c b':[],
     1984    'I c 2 a':[],
     1985       
     1986    'I m a 2':[],
     1987    'I b m 2':[],
     1988    'I 2 m b':[],
     1989       
     1990    'I 2 c m':[],
     1991    'I c 2 m':[],
     1992    'I m 2 a':[],
     1993       
     1994    'I b a m':[],
     1995    'I m c b':[],
     1996    'I c m a':[],
     1997       
     1998    'I b c a':[],
     1999    'I c a b':[],
     2000       
     2001    'I m m a':[],
     2002    'I m m b':[],
     2003    'I b m m ':[],
     2004    'I c m m':[],
     2005    'I m c m':[],
     2006    'I m a m':[],
     2007       
     2008    'F 2 2 2':[],
     2009    'F m m m':[],
     2010    'F d d d':[],
     2011       
     2012    'F m m 2':[],
     2013    'F m 2 m':[],
     2014    'F 2 m m':[],
     2015       
     2016    'F d d 2':[],
     2017    'F d 2 d':[],
     2018    'F 2 d d':[],       
     2019    #tetragonal - done
     2020    'P 4':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     2021    'P 41':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     2022    'P 42':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     2023    'P 43':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     2024    'P -4':['(00g)','(1/21/2g)',],
     2025    'P 4/m':['(00g)','(00g)s0','(1/21/2g)','(1/21/2g)s0',],
     2026    'P 42/m':['(00g)','(00g)s0','(1/21/2g)','(1/21/2g)s0',],
     2027    'P 4/n':['(00g)','(00g)s0','(1/21/2g)','(1/21/2g)q0',],
     2028    'P 42/n':['(00g)','(00g)s0','(1/21/2g)','(1/21/2g)q0',],
     2029    'P 4 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
     2030    'P 4 21 2':['(00g)','(00g)q00','(00g)s00',],
     2031    'P 41 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
     2032    'P 41 21 2':['(00g)','(00g)q00','(00g)s00',],
     2033    'P 42 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
     2034    'P 42 21 2':['(00g)','(00g)q00','(00g)s00',],
     2035    'P 43 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
     2036    'P 43 21 2':['(00g)','(00g)q00','(00g)s00',],
     2037    'P 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
     2038        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
     2039    'P 4 b m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs',],
     2040    'P 42 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
     2041        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
     2042    'P 42 n m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs',],
     2043    'P 4 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
     2044        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
     2045    'P 4 n c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs'],
     2046    'P 42 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
     2047        '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
     2048    'P 42 b c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)qq0','(1/21/2g)qqs'],
     2049    'P -4 2 m':['(00g)','(00g)00s','(1/21/2g)','(1/21/2g)00s',],
     2050    'P -4 2 c':['(00g)','(00g)00s',],
     2051    'P -4 21 m':['(00g)','(00g)00s',],
     2052    'P -4 21 c':['(00g)','(00g)00s',],
     2053    'P -4 m 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0s0',],
     2054    'P -4 c 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0s0',],
     2055    'P -4 b 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0q0',],
     2056    'P -4 n 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0q0',],
     2057    'P 4/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2058        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
     2059    'P 4/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2060        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
     2061    'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2062        '(1/21/2g)','(1/21/2g)q0q0','(1/21/2g)q0qs',],
     2063    'P 4/n n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2064        '(1/21/2g)','(1/21/2g)q0q0','(1/21/2g)q0qs',],
     2065    'P 4/m b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2066    'P 4/m n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2067    'P 4/n m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2068    'P 4/n c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2069    'P 42/m m c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2070        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
     2071    'P 42/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2072        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
     2073    'P 42/n b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2074        '(1/21/2g)','(1/21/2g)q0q0','(1/21/2g)q0qs',],
     2075    'P 42/n n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
     2076        '(1/21/2g)','(1/21/2g)q0q0','(1/21/2g)q0qs',],
     2077    'P 42/m b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2078    'P 42/m n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2079    'P 42/n m c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2080    'P 42/n c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2081    'I 4':['(00g)','(00g)q','(00g)s',],
     2082    'I 41':['(00g)','(00g)q','(00g)s',],
     2083    'I -4':['(00g)',],
     2084    'I 4/m':['(00g)','(00g)s0',],
     2085    'I 41/a':['(00g)','(00g)s0',],  #s0?
     2086    'I 4 2 2':['(00g)','(00g)q00','(00g)s00',],
     2087    'I 41 2 2':['(00g)','(00g)q00','(00g)s00',],
     2088    'I 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2089    'I 4 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2090    'I 41 m d':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2091    'I 41 c d':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2092    'I -4 m 2':['(00g)','(00g)0s0',],
     2093    'I -4 c 2':['(00g)','(00g)0s0',],
     2094    'I -4 2 m':['(00g)','(00g)00s',],
     2095    'I -4 2 d':['(00g)','(00g)00s',],
     2096    'I 4/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2097    'I 4/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2098    'I 41/a m d':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2099    'I 41/a c d':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2100    #trigonal/rhombahedral - done & checked
     2101    'R 3':['(00g)','(00g)t',],
     2102    'R -3':['(00g)',],
     2103    'R 3 2':['(00g)','(00g)t0',],
     2104    'R 3 m':['(00g)','(00g)0s',],
     2105    'R 3 c':['(00g)','(00g)0s',],   #not 0s0
     2106    'R -3 m':['(00g)','(00g)0s',],
     2107    'R -3 c':['(00g)','(00g)0s',],  #not 0s0
     2108    'P 3':['(00g)','(00g)t','(1/31/3g)','(1/31/3g)t',],
     2109    'P 31':['(00g)','(00g)t','(1/31/3g)','(1/31/3g)t',],
     2110    'P 32':['(00g)','(00g)t','(1/31/3g)','(1/31/3g)t',],
     2111    'P -3':['(00g)','(1/31/3g)',],
     2112    'P 3 1 2':['(00g)','(00g)t00','(1/31/3g)','(1/31/3g)t00',],
     2113    'P 3 2 1':['(00g)','(00g)t00',],
     2114    'P 31 1 2':['(00g)','(00g)t00','(1/31/3g)','(1/31/3g)t00',],
     2115    'P 31 2 1':['(00g)','(00g)t00',],
     2116    'P 32 1 2':['(00g)','(00g)t00','(1/31/3g)','(1/31/3g)t00',],
     2117    'P 32 2 1':['(00g)','(00g)t00',],
     2118    'P 3 m 1':['(00g)','(00g)0s0',],
     2119    'P 3 1 m':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
     2120    'P 3 c 1':['(00g)','(00g)0s0',],
     2121    'P 3 1 c':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
     2122    'P -3 1 m':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
     2123    'P -3 1 c':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
     2124    'P -3 m 1':['(00g)','(00g)0s0',],
     2125    'P -3 c 1':['(00g)','(00g)0s0',],
     2126    #hexagonal - done & checked
     2127    'P 6':['(00g)','(00g)h','(00g)t','(00g)s',],
     2128    'P 61':['(00g)','(00g)h','(00g)t','(00g)s',],
     2129    'P 65':['(00g)','(00g)h','(00g)t','(00g)s',],
     2130    'P 62':['(00g)','(00g)h','(00g)t','(00g)s',],
     2131    'P 64':['(00g)','(00g)h','(00g)t','(00g)s',],
     2132    'P 63':['(00g)','(00g)h','(00g)t','(00g)s',],
     2133    'P -6':['(00g)',],
     2134    'P 6/m':['(00g)','(00g)s0',],
     2135    'P 63/m':['(00g)','(00g)s0'],
     2136    'P 6 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2137    'P 61 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2138    'P 65 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2139    'P 62 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2140    'P 64 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2141    'P 63 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2142    'P 6 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2143    'P 6 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2144    'P 63 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2145    'P 63 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2146    'P -6 m 2':['(00g)','(00g)0s0',],
     2147    'P -6 c 2':['(00g)','(00g)0s0',],
     2148    'P -6 2 m':['(00g)','(00g)00s',],
     2149    'P -6 2 c':['(00g)','(00g)00s',],
     2150    'P 6/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2151    'P 6/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2152    'P 63/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2153    'P 63/m m c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2154    }
    17562155
    17572156#'A few non-standard space groups for test use'
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