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冰水同缘

银虫 (正式写手)

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散金: 415
红花: 2
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虫号: 807521
注册: 2009-07-12
专业: 凝聚态物性I:结构、力学和

[交流] 【求助】3D原子图已有2人参与

http://www.namipan.com/d/data.me ... c56dfc4f302b81b0000
新手，往赐教。
已知原子的三维坐标，怎么用MS,或者VMD画图。对数据的格式有要求吗？
数据在链接中。
1 2    -2.9378454    -4.4592615    -4.8109196
2 2       5.6222143    -2.7335026    -1.7157569
3 2    -2.6614623    -5.5431059    1.6353686
4 2    -5.4326838    -4.6174577    5.9452279
5 2       5.8679239    -0.1120535    -3.5839373
6 2    -3.7174621    -0.6623311    -0.3714789
7 2    -5.0724728    -2.5671623    4.4103461
8 2    -3.3951436    0.9341126    4.9310702
9 2    -5.4347593    1.9523767    -5.6180938
10 2    -4.5884719    2.2904528    -1.0597739
11 2    -5.9058662    0.6212406    2.0127574
12 2    -4.7680660    0.1965740    4.3267764
13 2    -5.4228882    5.2569673    -4.5162920
14 2    -5.2683965    -5.9193658    -2.8648668
15 2    -2.8610884    1.0484664    2.0299077
16 2    -4.0711084    5.3133026    3.8009514
17 2    -0.1947147    -4.1677696    -5.6950931
18 2    -2.9892710    -3.1647368    -1.6173910
19 2    -0.9129311    -4.3819066    -0.1601859
20 2    -2.4513693    -5.2466501    4.8882912
21 2    -2.8879952    -0.1633446    -3.3401150
22 1    -4.6738762    -1.3807254    -2.2946777
23 2    -0.6973948    -1.4885343    0.6005156
24 1    -2.7392164    -2.4774843    0.2387186
25 2    -2.6551254    -2.7229952    2.6350264
26 1    -3.4644263    -4.6028144    3.3817786
27 2       0.7227614    -2.0709446    2.9214737
28 1    -2.1000577    -3.2131296    5.7273437
29 2    -3.1057649    2.3204819    -2.2725622
30 1    -2.2298751    0.7168389    -1.3107201
31 2    -1.8698261    1.4006751    0.7265108
32 1    -4.1103409    -0.7093340    1.9341753
33 2    -0.3505581    3.2707182    -0.2880656
34 1    -3.4045407    -1.4383961    4.3903527
35 2    -3.0940529    1.4132478    -5.3635505
36 1    -4.4560663    1.2072875    -3.7310176
37 2    -2.6061002    4.6373499    -4.6903941
38 1    -3.3477444    4.6768137    -2.6284678
39 2       0.8121697    4.8602418    -4.6710946
40 1    -2.5756922    3.3740738    -0.2136350
41 2    -0.3867976    5.8745611    -2.1119905
42 1    -1.6766249    1.3374292    3.8741477
43 2    -0.8770613    3.3735941    4.3846975
44 1    -1.8609254    3.3158245    -5.9786556
45 1    -5.2732321    -4.6073253    -0.9581754
46 1    -2.7888697    -5.6910152    -0.7922023
47 1    -2.4717165    4.5801880    2.5083210
48 1    -3.8819950    5.8456589    -5.7563384
49 2       2.2314782    -2.7729214    -5.2356862
50 2       0.2981976    -3.1385279    -3.1608167
51 2       2.8810785    -3.4658695    -0.5823196
52 2       0.2509625    -5.7595229    2.7389761
53 2    -0.2934120    -0.8029431    -3.3698507
54 1    -1.0075690    -2.0481922    -1.9419298
55 2       2.0729069    1.4922441    -2.3898096
56 1       1.1110944    -3.2004208    0.9491078
57 2       1.6774298    -0.7901860    2.5158773
58 1    -0.8342297    -4.3342518    2.0971458
59 2       3.2747406    -1.3107897    4.7884706
60 1       1.7126246    -3.3691471    4.5581012
61 2       0.4770605    1.7769008    -5.3339915
62 1       0.2944391    0.5892781    -2.2030106
63 2       2.2039275    3.1557557    -2.0276796
64 1    -0.0404494    0.4767818    1.0396418
65 2       1.1395867    2.3763443    2.3481007
66 1    -0.9738374    -1.6325161    3.7538567
67 2    -0.3291998    0.2996990    5.2770809
68 1    -1.6185604    -0.3964274    -5.1771220
69 2       2.5999949    -5.1977715    5.8230717
70 1    -1.6270675    2.3210900    -3.6299941
71 2       3.6532700    4.9282597    -5.4319276
72 1       0.0788934    4.0241037    -2.5011530
73 2       2.8556507    2.6168653    2.1125546
74 1       0.9738989    2.6255364    4.3412121
75 2       3.7452938    3.4521356    4.5946426
76 1       2.0805182    4.7039015    5.3280260
77 1    -1.0324174    -5.8155041    -4.3265820
78 1       0.7622442    -4.3631629    -1.3156572
79 1       0.3263684    3.9937357    1.6172321
80 1    -0.4350105    -5.7997058    4.5959134
81 2       3.9161132    -4.6052788    -3.3191717
82 2       1.9240657    5.7345079    -1.9754251
83 2    -5.9794488    -4.2369359    1.8646522
84 2       4.3339975    -4.4845227    5.3737440
85 2       2.2755456    -0.6327737    -5.7931837
86 1       1.8728190    -1.5504906    -3.4560010
87 2       3.4558100    -1.1054068    -1.8333071
88 1       4.3788172    -1.9466494    -0.3284637
89 2       2.5999235    -3.7548996    2.5740569
90 1       3.9983910    -4.4856603    1.1968663
91 2    -5.7295580    -2.1475672    -5.9963645
92 1       4.2664051    -2.6988975    -5.8005478
93 2       4.5254685    2.2906832    -3.4765798
94 1       2.3603088    1.3416442    -4.4173836
95 2       4.7767057    1.4061217    -0.7524620
96 1       1.8072666    -0.7835973    -0.4581995
97 2       4.4745018    0.3736224    2.1068274
98 1       3.6081170    -1.7315713    2.4019053
99 2       4.6281423    -0.2865409    4.4756524
100 1       1.7975239    0.2893530    4.2330830
101 2       5.8341452    4.4986472    -5.9664541
102 1       3.2401308    4.1655227    -3.5070029
103 2       4.8720339    4.8709982    -2.3364366
104 1       3.5526476    1.2262752    0.6926826
105 2    -5.8173342    4.5420479    1.5578881
106 1       3.9683224    1.5441137    3.8284375
107 2    -5.5349308    1.9067049    3.7504113
108 1       4.4728615    2.6415574    -5.5952809
109 1       1.7000950    -4.8115440    -4.1953920
110 1       1.7221527    4.1878404    -0.3712681
111 1       3.9218156    4.5935583    1.3263407
112 1       3.1310195    -5.8922481    3.6001155
113 1       4.7558719    -2.2877771    -3.4742052
114 1    -5.5050300    -2.7027381    0.8748867
115 1       5.8418594    -4.6064370    3.8714113
116 1    -4.7516868    -3.1691984    -4.4099768
117 1       3.9404971    0.7188702    -2.2898786
118 1    -5.6869740    0.2042380    -0.1916738
119 1       5.8949589    -1.2422560    3.1201292
120 1       5.9675804    -0.0712572    5.8964022
121 1    -5.6208517    3.3600036    -2.9493510
122 1       5.2065263    3.4517912    -0.3800894
123 1    -4.6994522    2.5489583    1.8297431
124 1    -4.0758407    3.0726196    5.0647973
125 1       4.1587591    -5.0896820    -1.1443498
126 1    -4.6963753    -5.7429833    1.1357818
127 1       5.5994192    4.6887008    3.5948264
128 1       5.0988369    -5.3774409    -4.9051267

[ Last edited by 冰水同缘 on 2010-6-8 at 21:29 ]

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1楼2010-06-08 21:09:30

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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木虫 (正式写手)

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CODE:

program poscarconvert

implicit none

character(len=79) :: filename

character(len=79) :: newfile

logical alive

write(*,*)"filename?"

read(*,*)filename

write(*,*)"file write to?"

read(*,*)newfile

inquire(file=filename,exist=alive)

if(alive)then

call convert(filename,newfile)

else

write(*,*)"error"

end if

stop

end

subroutine convert(filename,newfile)

implicit none

character(len=79) :: filename

character(len=79) :: newfile

character(len=79) :: buffer

integer :: i

integer :: num

integer :: spice

real :: xyz(3)

open(unit=10,file=filename,access="sequential",status="old")

do i=1,7

read(10,*)buffer

end do

open(unit=11,file=newfile,access="sequential",status="new")

write(11,*)"128"

write(11,*)"SiC"

do i=1,128

read(10,*)num,spice,xyz(1),xyz(2),xyz(3)

!xyz(1)=xyz(1)/11.97232152

!xyz(2)=xyz(2)/11.97232152

!xyz(3)=xyz(3)/11.97232152

if(spice.eq.1)then

write(11,*)"Si",xyz(1),xyz(2),xyz(3)

else

write(11,*)"C",xyz(1),xyz(2),xyz(3)

end if

end do

close(10)

close(11)

return

end