mxtaltools.constants.asymmetric_units

mxtaltools.constants.asymmetric_units.RAW_ASYM_UNITS = {'1': [1, 1, 1], '10': [0.5, 0.5, 1], '103': [0.5, 0.5, 0.5], '104': [0.5, 0.5, 0.5], '105': [0.5, 0.5, 0.5], '106': [0.5, 0.5, 0.5], '109': [0.5, 0.5, 0.25], '11': [1, 0.25, 1], '110': [0.5, 0.5, 0.25], '112': [0.5, 0.5, 0.5], '114': [0.5, 0.5, 0.5], '115': [0.5, 0.5, 0.5], '116': [0.5, 1, 0.25], '117': [0.5, 0.5, 0.5], '118': [0.5, 1, 0.25], '119': [0.5, 0.5, 0.25], '12': [0.5, 0.25, 1], '120': [0.5, 0.5, 0.25], '122': [0.5, 1, 0.125], '124': [0.5, 0.5, 0.25], '126': [0.5, 0.5, 0.25], '128': [0.5, 0.5, 0.25], '13': [0.5, 1, 0.5], '130': [0.5, 0.5, 0.25], '131': [0.5, 0.5, 0.25], '133': [0.5, 0.5, 0.25], '135': [0.5, 0.5, 0.25], '137': [0.5, 0.5, 0.25], '14': [1, 0.25, 1], '141': [0.5, 0.5, 0.125], '142': [0.5, 0.5, 0.125], '15': [0.5, 0.5, 0.5], '16': [0.5, 0.5, 1], '17': [0.5, 0.5, 1], '18': [0.5, 0.5, 1], '19': [0.5, 0.5, 1], '2': [0.5, 1, 1], '20': [0.5, 0.5, 0.5], '21': [0.25, 0.5, 1], '22': [0.25, 0.25, 1], '23': [0.5, 0.5, 0.5], '24': [0.5, 0.5, 0.5], '25': [0.5, 0.5, 1], '26': [0.5, 0.5, 1], '27': [0.5, 0.5, 1], '28': [0.25, 1, 1], '29': [0.25, 1, 1], '3': [1, 1, 0.5], '30': [0.5, 1, 0.5], '31': [0.5, 0.5, 1], '32': [0.5, 0.5, 1], '33': [0.5, 0.5, 1], '34': [0.5, 0.5, 1], '35': [0.25, 0.5, 1], '36': [0.5, 0.5, 0.5], '37': [0.25, 0.5, 1], '38': [0.5, 0.5, 0.5], '39': [0.5, 0.25, 1], '4': [1, 1, 0.5], '40': [0.25, 0.5, 1], '41': [0.5, 0.5, 0.5], '42': [0.25, 0.25, 1], '43': [0.25, 0.25, 1], '44': [0.5, 0.5, 0.5], '45': [0.5, 0.5, 0.5], '46': [0.25, 1, 0.5], '47': [0.5, 0.5, 0.5], '48': [0.25, 0.5, 1], '49': [0.5, 0.5, 0.5], '5': [0.5, 0.5, 1], '50': [0.5, 0.5, 0.5], '51': [0.25, 0.5, 1], '52': [1, 0.25, 0.5], '53': [0.5, 1, 0.25], '54': [0.5, 0.5, 0.5], '55': [0.5, 0.5, 0.5], '56': [0.25, 1, 0.5], '57': [0.5, 1, 0.25], '58': [0.5, 0.5, 0.5], '59': [0.5, 0.5, 0.5], '6': [1, 0.5, 1], '60': [0.5, 0.5, 0.5], '61': [0.5, 0.5, 0.5], '62': [0.5, 0.25, 1], '63': [0.5, 0.5, 0.25], '64': [0.25, 0.5, 0.5], '65': [0.25, 0.5, 0.5], '66': [0.25, 0.5, 0.5], '67': [0.5, 0.25, 0.5], '68': [0.25, 0.5, 0.5], '69': [0.25, 0.25, 0.5], '7': [1, 0.5, 1], '70': [0.125, 0.25, 1], '71': [0.25, 0.5, 0.5], '72': [0.25, 0.5, 0.5], '73': [0.25, 0.5, 0.5], '74': [0.25, 0.25, 1], '75': [0.5, 0.5, 1], '76': [0.5, 0.5, 1], '77': [0.5, 0.5, 1], '78': [0.5, 0.5, 1], '79': [0.5, 0.5, 0.5], '8': [1, 0.25, 1], '80': [0.5, 1, 0.25], '81': [0.5, 0.5, 1], '82': [0.5, 0.5, 0.5], '83': [0.5, 0.5, 0.5], '84': [0.5, 0.5, 0.5], '85': [0.5, 0.5, 0.5], '86': [0.5, 1, 0.25], '87': [0.5, 0.5, 0.25], '88': [0.25, 0.25, 1], '89': [0.5, 0.5, 0.5], '9': [1, 0.25, 1], '90': [0.5, 0.5, 0.5], '91': [1, 1, 0.125], '92': [1, 1, 0.125], '93': [0.5, 1, 0.25], '94': [0.5, 0.5, 0.5], '95': [1, 1, 0.125], '96': [1, 1, 0.125], '97': [0.5, 0.5, 0.25], '98': [0.5, 1, 0.125]}

if we do not have a parameterization for a particular space group’s asymmetric unit set it for now as unrestricted, so that we can at least use it without crashing the code effectively, all unparameterized SGs are treated as P1