[交流] MS导出的cell文件中原子的坐标有点怪（希望作为VASP的POSCAR) 已有9人参与

%BLOCK LATTICE_CART
       0.000000000000000       4.006000041961669       4.006000041961670
       4.006000041961670      -0.000000000000001       4.006000041961671
       4.006000041961669       4.006000041961669       0.000000000000000
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
O:1   0.2606000006198883   0.2606000006198884   0.2606000006198884
O:1   0.2606000006198884   1.2606000006198885  -0.2818000018596651
O:1   1.2606000006198885  -0.2818000018596653   0.2606000006198885
O:1  -0.2818000018596651   0.2606000006198884   1.2606000006198883
O:1  -0.2606000006198884   0.7393999993801118   1.2818000018596651
O:1  -0.2606000006198884  -0.2606000006198883  -0.2606000006198884
O:1   0.7393999993801117   1.2818000018596651  -0.2606000006198884
O:1   1.2818000018596651  -0.2606000006198883   0.7393999993801116
Al:1   0.1250000000000000   0.1250000000000000   0.1250000000000001 MIXTURE:(   1  0.391000)
Al:1  -0.1250000000000001   0.8750000000000001   0.8750000000000001 MIXTURE:(   2  0.391000)
Al:2   0.4999999999999999   0.4999999999999999   0.5000000000000002 MIXTURE:(   3  0.804500)
Al:2   0.5000000000000000   1.5000000000000002  -1.0000000000000000 MIXTURE:(   4  0.804500)
Al:2   1.5000000000000002  -1.0000000000000002   0.5000000000000002 MIXTURE:(   5  0.804500)
Al:2  -1.0000000000000000   0.5000000000000000   1.5000000000000000 MIXTURE:(   6  0.804500)
Cu:1   0.1250000000000000   0.1250000000000000   0.1250000000000001 MIXTURE:(   1  0.609000)
Cu:1  -0.1250000000000001   0.8750000000000001   0.8750000000000001 MIXTURE:(   2  0.609000)
Cu:2   0.4999999999999999   0.4999999999999999   0.5000000000000002 MIXTURE:(   3  0.195500)
Cu:2   0.5000000000000000   1.5000000000000002  -1.0000000000000000 MIXTURE:(   4  0.195500)
Cu:2   1.5000000000000002  -1.0000000000000002   0.5000000000000002 MIXTURE:(   5  0.195500)
Cu:2  -1.0000000000000000   0.5000000000000000   1.5000000000000000 MIXTURE:(   6  0.195500)
%ENDBLOCK POSITIONS_FRAC

5楼: Originally posted by souledge at 2011-10-18 14:30:38:
VASP支持这样的虚晶法建立模型么？看到后面几个原子位置都是MIXTURE的～