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求助，关于Hexagonal Close Packing(HCP)结构建模

作者 leighcl: 来源: 小木虫 500 10 举报帖子

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想建立一个HCP结构的模型，但是代码不太会写。哪位虫友，可以共享一小段构建HCP结构的代码吗？不胜感激！返回小木虫查看更多

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leighcl

引用回帖:
8楼: Originally posted by valenhou001 at 2020-07-05 07:58:27
https://aflow.org/material/?id=aflow:8c181d5de86d473e

首先，谢谢老师！
但是怎样才能把图中的Ti原子坐标保存到数据文件中呢？以便自己可以用画图软件画图

Ti.png
valenhou001

引用回帖:
9楼: Originally posted by leighcl at 2020-07-05 21:42:06
首先，谢谢老师！
但是怎样才能把图中的Ti原子坐标保存到数据文件中呢？以便自己可以用画图软件画图

Ti.png
...

Permanent URL: https://aflow.org/material/?id=aflow:9d248acd35bd5303
1. Relaxed positions (aflowlib/VASP) :

Mg1 [HEX,HEX,hP2] (STD_PRIM doi:10.101
1.000000
1.58821320357612  -2.75104988162136 0.00000000000000
1.58821320357612 2.75104988162136  -0.00000000000000
0.00000000000000 0.00000000000000 5.22208491786607
2
Direct(2) [A2]
0.33331557918382 0.66668442081618 0.25000000000000  Mg
0.66668442081618 0.33331557918382 0.75000000000000  Mg

2. Relaxed positions (aflowlib/QE) :
! AFLOW::QE BEGIN
! Mg1 [HEX,HEX,hP2] (STD_PRIM doi:10.101
&system                   ! // aflow
ibrav=0,                ! // free
nat=2,                   ! // a.atoms.size()
ntyp=1                   ! // a.num_each_type.size()
/
ATOMIC_POSITIONS (crystal)
  Mg    0.33331557918382 0.66668442081618 0.25000000000000  ! // Mg
  Mg    0.66668442081618 0.33331557918382 0.75000000000000  ! // Mg
CELL_PARAMETERS (angstrom)
1.58821320357612  -2.75104988162136 0.00000000000000
1.58821320357612 2.75104988162136  -0.00000000000000
0.00000000000000 0.00000000000000 5.22208491786607
# AFLOW::QE END

3. Relaxed positions (aflowlib/ABINIT) :
# AFLOW::ABINIT BEGIN
# Mg1 [HEX,HEX,hP2] (STD_PRIM doi:10.101
acell 1.00000000000000 1.00000000000000 1.00000000000000  ANGSTR
rprim 1.58821320357612 1.58821320357612 0.00000000000000
   -2.75104988162136 2.75104988162136 0.00000000000000
      0.00000000000000  -0.00000000000000 5.22208491786607
natom 2
typat 1 1
xred
      0.33331557918382 0.66668442081618 0.25000000000000  # Mg
      0.66668442081618 0.33331557918382 0.75000000000000  # Mg
# AFLOW::ABINIT END
，
leighcl

引用回帖:
10楼: Originally posted by valenhou001 at 2020-07-06 15:01:07
Permanent URL: https://aflow.org/material/?id=aflow:9d248acd35bd5303
1. Relaxed positions (aflowlib/VASP) :

Mg1 (STD_PRIM doi:10.101
1.000000
1.58821320357612 -2.75104988162136 0.00000 ...

非常感谢！