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gaoenlai110银虫 (小有名气)
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[求助]
如何把一个BCC的单胞(conventional cell)转化为原胞(primitive cell)? 已有2人参与
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如何把一个BCC的单胞(conventional cell)转化为原胞(primitive cell)? 例如我的单胞POSCAR如下： New structure 1.0 10.3199996948 0.0000000000 0.0000000000 0.0000000000 10.3199996948 0.0000000000 0.0000000000 0.0000000000 10.3199996948 Sb S Cu 8 26 24 Cartesian 2.764727816 2.764727816 2.764727816 7.555271879 7.555271879 2.764727816 7.555271879 2.764727816 7.555271879 2.764727816 7.555271879 7.555271879 7.924727663 7.924727663 7.924727663 2.395272032 2.395272032 7.924727663 2.395272032 7.924727663 2.395272032 7.924727663 2.395272032 2.395272032 0.000000000 0.000000000 0.000000000 5.159999847 5.159999847 5.159999847 1.104239975 1.104239975 3.704879863 9.215759796 9.215759796 3.704879863 9.215759796 1.104239975 6.615120139 1.104239975 9.215759796 6.615120139 3.704879863 1.104239975 1.104239975 3.704879863 9.215759796 9.215759796 6.615120139 9.215759796 1.104239975 6.615120139 1.104239975 9.215759796 1.104239975 3.704879863 1.104239975 9.215759796 3.704879863 9.215759796 1.104239975 6.615120139 9.215759796 9.215759796 6.615120139 1.104239975 6.264239746 6.264239746 8.864879403 4.055759949 4.055759949 8.864879403 4.055759949 6.264239746 1.455119984 6.264239746 4.055759949 1.455119984 8.864879403 6.264239746 6.264239746 8.864879403 4.055759949 4.055759949 1.455119984 4.055759949 6.264239746 1.455119984 6.264239746 4.055759949 6.264239746 8.864879403 6.264239746 4.055759949 8.864879403 4.055759949 6.264239746 1.455119984 4.055759949 4.055759949 1.455119984 6.264239746 2.136239960 0.000000000 0.000000000 8.183759581 0.000000000 0.000000000 0.000000000 2.136239960 0.000000000 0.000000000 8.183759581 0.000000000 0.000000000 0.000000000 2.136239960 0.000000000 0.000000000 8.183759581 7.296239961 5.159999847 5.159999847 3.023759733 5.159999847 5.159999847 5.159999847 7.296239961 5.159999847 5.159999847 3.023759733 5.159999847 5.159999847 5.159999847 7.296239961 5.159999847 5.159999847 3.023759733 2.579999924 0.000000000 5.159999847 7.739999771 0.000000000 5.159999847 5.159999847 2.579999924 0.000000000 5.159999847 7.739999771 0.000000000 0.000000000 5.159999847 2.579999924 0.000000000 5.159999847 7.739999771 0.000000000 2.579999924 5.159999847 0.000000000 7.739999771 5.159999847 2.579999924 5.159999847 0.000000000 7.739999771 5.159999847 0.000000000 5.159999847 0.000000000 2.579999924 5.159999847 0.000000000 7.739999771 |
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冲天飞龙
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【答案】应助回帖
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感谢参与，应助指数 +1
gaoenlai110: 金币+10 2015-12-23 19:57:04
liliangfang: 金币+1, 谢谢交流 2015-12-24 20:39:35
感谢参与，应助指数 +1
gaoenlai110: 金币+10 2015-12-23 19:57:04
liliangfang: 金币+1, 谢谢交流 2015-12-24 20:39:35
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Materials Studio可以一键转换 发自小木虫IOS客户端 |
2楼2015-12-23 16:10:34
gaoenlai110
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3楼2015-12-23 19:56:33
ljw4010
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4楼2015-12-23 20:35:25
冲天飞龙
木虫 (小有名气)
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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
gaoenlai110: 金币+10 2015-12-24 10:29:47
liliangfang: 金币+1, 谢谢交流 2015-12-24 20:39:47
gaoenlai110: 金币+10 2015-12-24 10:29:47
liliangfang: 金币+1, 谢谢交流 2015-12-24 20:39:47
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MS可以自动分析体系对称性然后实现conventional cell和primitive cell间的转换 发自小木虫IOS客户端 |
5楼2015-12-24 00:33:52