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1959653525銅蟲 (初入文壇)
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[求助]
求助 Bi2Te3文獻(xiàn)中的高對稱點(diǎn)怎么跟K坐標(biāo)對應(yīng) 已有1人參與
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這是結(jié)構(gòu) Bi6 Te9 1.00000000000000 4.4603391999879696 0.0000000000000001 0.0000000000000000 -2.2301695999939848 3.8627675227781029 -0.0000000000000000 0.0000000000000000 -0.0000000000000001 29.6185139418847747 Bi Te 6 9 Direct 0.6666669999999968 0.3333330000000032 0.0377565501980208 0.0000000000000000 -0.0000000000000000 0.2955764498019825 0.3333330000000032 0.6666669999999968 0.3710905501980214 0.6666669999999968 0.3333330000000032 0.6289094498019786 0.0000000000000000 0.0000000000000000 0.7044235501980175 0.3333330000000032 0.6666669999999968 0.9622434498019793 0.6666669999999968 0.3333330000000032 0.2345438072203661 0.3333330000000032 0.6666669999999968 0.1666669999999968 0.0000000000000000 0.0000000000000000 0.0987891927796300 0.3333330000000032 0.6666669999999968 0.5678778072203668 -0.0000000000000000 -0.0000000000000000 0.5000000000000000 0.6666669999999968 0.3333330000000032 0.4321221927796332 -0.0000000000000000 0.0000000000000000 0.9012108072203701 0.6666669999999968 0.3333330000000032 0.8333330000000032 0.3333330000000032 0.6666669999999968 0.7654561927796338 我想跟這篇文獻(xiàn)的對應(yīng):https://chemgroups.northwestern. ... 3_BandStructure.pdf |
木蟲 (正式寫手)
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You can use VASPKIT https://vaspkit.com/tutorials.html If you have the cif file for the crystal, you can generate your K-path on https://www.materialscloud.org/work/tools/seekpath |
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