add2019-diffpy-cmi/MnO_struc.stru at master · diffpy/add2019-diffpy-cmi · GitHub

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title  MnO_cubic
format pdffit
scale   1.000000
sharp   0.000000,  0.694428,  1.000000,  0.000000
spcgr   Fm-3m
cell    4.430652,  4.430652,  4.430652, 90.609588, 90.609588, 90.609588
dcell   0.000006,  0.000006,  0.000006,  0.000148,  0.000148,  0.000148
ncell          1,         1,         1,         8
atoms
MN          0.00000000        0.00000000        0.00000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00227163        0.00227163        0.00227163
            0.00001262        0.00001262        0.00001262
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
MN          0.00000000        0.50000000        0.50000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00227163        0.00227163        0.00227163
            0.00001262        0.00001262        0.00001262
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
MN          0.50000000        0.00000000        0.50000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00227163        0.00227163        0.00227163
            0.00001262        0.00001262        0.00001262
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
MN          0.50000000        0.50000000        0.00000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00227163        0.00227163        0.00227163
            0.00001262        0.00001262        0.00001262
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
O           0.50000000        0.50000000        0.50000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00313147        0.00313147        0.00313147
            0.00001040        0.00001040        0.00001040
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
O           0.50000000        0.00000000        0.00000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00313147        0.00313147        0.00313147
            0.00001040        0.00001040        0.00001040
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
O           0.00000000        0.50000000        0.00000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00313147        0.00313147        0.00313147
            0.00001040        0.00001040        0.00001040
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000
O           0.00000000        0.00000000        0.50000000       1.0000
            0.00000000        0.00000000        0.00000000       0.0000
            0.00313147        0.00313147        0.00313147
            0.00001040        0.00001040        0.00001040
            0.00000000        0.00000000        0.00000000
            0.00000000        0.00000000        0.00000000