预定义晶体

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常用衬底

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YAlO3 = Crystal("YAlO3", SGLattice(62,  5.30102, 7.34181,5.16098,
                                      atoms=[e.Y, e.Al, e.O, e.O],
                                      pos=[('4c', (0.05195, -0.01158)), 
                                            '4b',
                                          ('8d', (0.2933, 0.0431, 0.7054,)   ),
                                          ('4c', ( 0.4805, 0.0832 )  )
                                          ]))

LaAlO3 = Crystal("LaAlO3", SGLattice('167:H',  5.38641, 13.19070,
                                     atoms=[e.La, e.Al, e.O],
                                     pos=['6a', 
                                          '6b',
                                         ('18e', 0.51160  )
                                         ]))

LaSrAlO4 = Crystal("LaSrAlO4", SGLattice(139, 3.7544, 12.6494, 
                                         atoms=[e.La, e.Sr, e.Al, e.O, e.O], 
                                         pos=[('4e', 0.3589) , 
                                              ('4e', 0.35890), 
                                              '2a',  
                                              ('4e',  0.16270), 
                                              '4c'], 
                                         occ=[0.5,0.5,1,1,1]) )

NdGaO3 = Crystal("NdGaO3", SGLattice(62,  5.4952, 7.68710,5.41760,
                                      atoms=[e.Nd, e.Ga, e.O, e.O],
                                      pos=[('4c', (0.04268, 0.49087)), 
                                            '4b',
                                          ('8d', (0.20920, 0.54260, 0.70980,)   ),
                                          ('4c', ( 0.01810, 0.08030 )  )
                                          ]))

DyScO3 = Crystal("DyScO3", SGLattice(62,  5.72630, 7.91320, 5.44940,
                                      atoms=[e.Dy, e.Sc, e.O, e.O],
                                      pos=[('4c', (0.93930, 0.01720)), 
                                            '4b',
                                          ('8d', (0.30400, 0.93920, 0.69260,)   ),
                                          ('4c', ( 0.55500, 0.88040 )  )
                                          ]))

GdScO3 = Crystal("GdScO3", SGLattice(62,  5.74200, 7.92600, 5.48200,
                                      atoms=[e.Gd, e.Sc, e.O, e.O],
                                      pos=[('4c', (0.44058, 0.48392)), 
                                            '4b',
                                          ('8d', (0.19560, 0.56230, 0.19270,)   ),
                                          ('4c', ( 0.44940, 0.12010 )  )
                                          ]))

常用薄膜

LaSrCuO4 = Crystal("LaSrCuO4", SGLattice(139, 3.7793, 13.20000, #x =0.15 atoms=[e.La, e.Sr, e.Al, e.O, e.O], pos=[('4e',0.3609), ('4e',0.3609), '2a', '4c', ('4e',0.18400)], occ=[0.925, 0.075, 1, 1, 1]), TetragonalElasticTensor(292.6724, 78.577, 109.0409, 273.2590, 45.8345, 52.4724))

LaNiO3 = Crystal("LaNiO3", SGLattice('167:H', 5.45350, 13.10100, atoms=[e.La, e.Ni, e.O], pos=['6a', '6b', ('18e', 0.54680 ) ]))

LaEuNiO3 = Crystal("LaEuNiO3", SGLattice('167:H', 5.45350, 13.10100, atoms=[e.La, e.Eu, e.Ni, e.O], pos=['6a', '6a', '6b', ('18e', 0.54680 ) ], occ=[0.75, 0.25, 1, 1,] ))

LaNiO3_cube = Crystal("LaNiO3_cube", SGLattice(221, 3.831, atoms=[e.La, e.Ni, e.O], pos=['1a', '1b', '3c']), CubicElasticTensor(347.9176,99.3633,84.8504))

NiO = Crystal("NiO", SGLattice(225, 4.18263, atoms = [e.Ni, e.O], pos=['4a', '4b']))