database.zip
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database
molecular
CAT5
pbe
freq
CAT5-Cd_coor.com
5.0 kB
CAT5-Cd_coor.log
1.5 MB
CAT5-Fe-HS_coor.com
5.0 kB
CAT5-Fe-HS_coor.log
1.5 MB
CAT5-Fe_coor.com
5.1 kB
CAT5-Fe_coor.log
1.5 MB
CAT5-Ru_coor.com
5.0 kB
CAT5-Ru_coor.log
1.5 MB
CAT5-Ti_coor.com
5.1 kB
CAT5-Ti_coor.log
1.5 MB
CAT5-Zn_coor.com
5.0 kB
CAT5-Zn_coor.log
1.5 MB
CAT5-Zr_coor.com
4.9 kB
CAT5-Zr_coor.log
1.5 MB
opt
CAT5-Cd_coor.com
5.8 kB
CAT5-Cd_coor.geo
4.9 kB
CAT5-Cd_coor.log
3.1 MB
CAT5-Fe-HS_coor.chk
118.5 MB
CAT5-Fe-HS_coor.com
4.9 kB
CAT5-Fe-HS_coor.geo
4.8 kB
CAT5-Fe-HS_coor.log
2.4 MB
CAT5-Fe-HS_coor2.chk
67.1 MB
CAT5-Fe-HS_coor2.com
5.9 kB
CAT5-Fe-HS_coor2.log
186.9 kB
CAT5-Fe_coor.com
6.9 kB
CAT5-Fe_coor.geo
5.0 kB
CAT5-Fe_coor.log
2.0 MB
CAT5-Ru_coor.com
6.9 kB
CAT5-Ru_coor.geo
4.9 kB
CAT5-Ru_coor.log
2.1 MB
CAT5-Ti_coor.com
7.0 kB
CAT5-Ti_coor.geo
5.0 kB
CAT5-Ti_coor.log
1.6 MB
CAT5-Zn_coor.com
6.9 kB
CAT5-Zn_coor.geo
4.9 kB
CAT5-Zn_coor.log
3.1 MB
CAT5-Zr_coor.com
7.0 kB
CAT5-Zr_coor.geo
4.8 kB
CAT5-Zr_coor.log
1.9 MB
td-pbe0
CAT5-Cd_coor.com
5.0 kB
CAT5-Cd_coor.log
131.9 kB
CAT5-Cd_coor.td
630 Bytes
CAT5-Cd_coor.txt
31.8 kB
CAT5-Fe-HS_coor.com
4.9 kB
CAT5-Fe-HS_coor.log
190.9 kB
CAT5-Fe-HS_coor.td
630 Bytes
CAT5-Fe-HS_coor.txt
31.8 kB
CAT5-Fe_coor.com
5.1 kB
CAT5-Fe_coor.log
150.6 kB
CAT5-Fe_coor.td
630 Bytes
CAT5-Fe_coor.txt
31.8 kB
CAT5-Ru_coor.com
5.0 kB
CAT5-Ru_coor.log
146.8 kB
CAT5-Ru_coor.td
630 Bytes
CAT5-Ru_coor.txt
31.8 kB
CAT5-Ti_coor.com
5.1 kB
CAT5-Ti_coor.log
135.4 kB
CAT5-Ti_coor.td
630 Bytes
CAT5-Ti_coor.txt
31.8 kB
CAT5-Zn_coor.com
5.0 kB
CAT5-Zn_coor.log
127.7 kB
CAT5-Zn_coor.td
630 Bytes
CAT5-Zn_coor.txt
31.8 kB
CAT5-Zr_coor.com
4.9 kB
CAT5-Zr_coor.log
135.1 kB
CAT5-Zr_coor.td
630 Bytes
CAT5-Zr_coor.txt
31.8 kB
pbe0
opt
CAT5-Cd_coor.com
5.8 kB
CAT5-Cd_coor.geo
4.7 kB
CAT5-Cd_coor.log
2.8 MB
CAT5-Fe-HS_coor.com
6.9 kB
CAT5-Fe-HS_coor.geo
4.8 kB
CAT5-Fe-HS_coor.log
3.3 MB
CAT5-Fe_coor.com
6.9 kB
CAT5-Fe_coor.geo
4.7 kB
CAT5-Fe_coor.log
1.7 MB
CAT5-Ru_coor.com
6.9 kB
CAT5-Ru_coor.geo
1.7 MB
CAT5-Ru_coor.log
1.7 MB
CAT5-Ti_coor.com
7.0 kB
CAT5-Ti_coor.geo
5.0 kB
CAT5-Ti_coor.log
1.5 MB
CAT5-Zn_coor.com
6.9 kB
CAT5-Zn_coor.geo
4.8 kB
CAT5-Zn_coor.log
2.8 MB
CAT5-Zr_coor.com
7.0 kB
CAT5-Zr_coor.geo
4.8 kB
CAT5-Zr_coor.log
1.7 MB
td-pbe0
CAT5-Cd_coor.com
4.7 kB
CAT5-Cd_coor.log
128.3 kB
CAT5-Cd_coor.td
630 Bytes
CAT5-Cd_coor.txt
31.8 kB
CAT5-Fe-HS_coor.com
4.8 kB
CAT5-Fe-HS_coor.log
206.9 kB
CAT5-Fe-HS_coor.td
630 Bytes
CAT5-Fe-HS_coor.txt
31.8 kB
CAT5-Fe_coor.com
4.8 kB
CAT5-Fe_coor.log
162.4 kB
CAT5-Fe_coor.td
630 Bytes
CAT5-Fe_coor.txt
31.8 kB
CAT5-Ru_coor.com
4.8 kB
CAT5-Ru_coor.log
145.8 kB
CAT5-Ru_coor.td
630 Bytes
CAT5-Ru_coor.txt
31.8 kB
CAT5-Ti_coor.com
5.1 kB
CAT5-Ti_coor.log
137.2 kB
CAT5-Ti_coor.td
630 Bytes
CAT5-Ti_coor.txt
31.8 kB
CAT5-Zn_coor.com
4.9 kB
CAT5-Zn_coor.log
131.5 kB
CAT5-Zn_coor.td
630 Bytes
CAT5-Zn_coor.txt
31.8 kB
CAT5-Zr_coor.com
4.9 kB
CAT5-Zr_coor.log
132.5 kB
CAT5-Zr_coor.td
630 Bytes
CAT5-Zr_coor.txt
31.8 kB
theo
Cd
CAT5-Cd_coor.com
4.8 kB
CAT5-Cd_coor.log
39.4 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
14.3 kB
nto_jmol.spt
14.7 kB
tden_summ.txt
2.8 kB
Fe
CAT5-Fe_coor.com
4.8 kB
CAT5-Fe_coor.log
39.3 MB
MOs.mld
36.4 MB
OmFrag.txt
674 Bytes
dens_ana.in
587 Bytes
ehFrag.txt
741 Bytes
nto.html
4.3 kB
nto_jmol.spt
4.1 kB
tden_summ.txt
1.2 kB
Ru
CAT5-Ru_coor.com
4.9 kB
CAT5-Ru_coor.log
39.2 MB
MOs.mld
36.4 MB
OmFrag.txt
674 Bytes
dens_ana.in
587 Bytes
ehFrag.txt
741 Bytes
nto.html
3.9 kB
nto_jmol.spt
3.8 kB
tden_summ.txt
1.2 kB
Ti
CAT5-Ti_coor.com
5.2 kB
CAT5-Ti_coor.log
39.6 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
16.8 kB
nto_jmol.spt
19.2 kB
tden_summ.txt
2.8 kB
Zn
CAT5-Zn_coor.com
5.0 kB
CAT5-Zn_coor.log
39.4 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
13.1 kB
nto_jmol.spt
13.7 kB
tden_summ.txt
2.8 kB
Zr
CAT5-Zr_coor.com
5.0 kB
CAT5-Zr_coor.log
39.7 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
21.6 kB
nto_jmol.spt
25.9 kB
tden_summ.txt
2.8 kB
wb97xd
opt
CAT5-Cd_coor.com
5.8 kB
CAT5-Cd_coor.geo
4.8 kB
CAT5-Cd_coor.log
2.3 MB
CAT5-Fe-HS_coor.com
4.8 kB
CAT5-Fe-HS_coor.geo
4.8 kB
CAT5-Fe-HS_coor.log
3.0 MB
CAT5-Fe_coor.com
6.9 kB
CAT5-Fe_coor.geo
5.0 kB
CAT5-Fe_coor.log
1.5 MB
CAT5-Ru_coor.com
6.9 kB
CAT5-Ru_coor.geo
4.8 kB
CAT5-Ru_coor.log
1.6 MB
CAT5-Ti_coor.com
6.9 kB
CAT5-Ti_coor.geo
5.0 kB
CAT5-Ti_coor.log
1.5 MB
CAT5-Zn_coor.com
6.9 kB
CAT5-Zn_coor.geo
5.0 kB
CAT5-Zn_coor.log
1.8 MB
CAT5-Zr_coor.com
6.9 kB
CAT5-Zr_coor.geo
4.9 kB
CAT5-Zr_coor.log
1.6 MB
td-wb97xd
CAT5-Cd_coor.com
4.9 kB
CAT5-Cd_coor.log
146.6 kB
CAT5-Cd_coor.td
630 Bytes
CAT5-Cd_coor.txt
31.8 kB
CAT5-Fe-HS_coor.com
4.8 kB
CAT5-Fe-HS_coor.log
257.4 kB
CAT5-Fe-HS_coor.td
630 Bytes
CAT5-Fe-HS_coor.txt
31.8 kB
CAT5-Fe_coor.com
5.1 kB
CAT5-Fe_coor.log
157.4 kB
CAT5-Fe_coor.td
630 Bytes
CAT5-Fe_coor.txt
31.8 kB
CAT5-Ru_coor.com
4.9 kB
CAT5-Ru_coor.log
154.8 kB
CAT5-Ru_coor.td
630 Bytes
CAT5-Ru_coor.txt
31.8 kB
CAT5-Ti_coor.com
5.1 kB
CAT5-Ti_coor.log
151.9 kB
CAT5-Ti_coor.td
630 Bytes
CAT5-Ti_coor.txt
31.8 kB
CAT5-Zn_coor.com
5.1 kB
CAT5-Zn_coor.log
141.9 kB
CAT5-Zn_coor.td
630 Bytes
CAT5-Zn_coor.txt
31.8 kB
CAT5-Zr_coor.com
5.0 kB
CAT5-Zr_coor.log
143.5 kB
CAT5-Zr_coor.td
630 Bytes
CAT5-Zr_coor.txt
31.8 kB
theo
Cd
CAT5-Cd_coor.com
4.9 kB
CAT5-Cd_coor.log
40.0 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
16.3 kB
nto_jmol.spt
17.1 kB
tden_summ.txt
2.8 kB
Fe
CAT5-Fe_coor.com
5.1 kB
CAT5-Fe_coor.log
39.4 MB
MOs.mld
36.4 MB
OmFrag.txt
674 Bytes
dens_ana.in
587 Bytes
ehFrag.txt
741 Bytes
nto.html
5.1 kB
nto_jmol.spt
5.4 kB
tden_summ.txt
1.2 kB
Ru
CAT5-Ru_coor.com
4.9 kB
CAT5-Ru_coor.log
39.4 MB
MOs.mld
36.4 MB
OmFrag.txt
674 Bytes
dens_ana.in
587 Bytes
ehFrag.txt
741 Bytes
nto.html
5.3 kB
nto_jmol.spt
5.7 kB
tden_summ.txt
1.2 kB
Ti
CAT5-Ti_coor.com
5.1 kB
CAT5-Ti_coor.log
40.4 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
21.1 kB
nto_jmol.spt
27.4 kB
tden_summ.txt
2.8 kB
Zn
CAT5-Zn_coor.com
5.1 kB
CAT5-Zn_coor.log
39.9 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
15.6 kB
nto_jmol.spt
16.3 kB
tden_summ.txt
2.8 kB
Zr
CAT5-Zr_coor.com
5.0 kB
CAT5-Zr_coor.log
40.7 MB
MOs.mld
36.4 MB
OmFrag.txt
1.7 kB
dens_ana.in
587 Bytes
ehFrag.txt
1.7 kB
nto.html
24.6 kB
nto_jmol.spt
30.9 kB
tden_summ.txt
2.8 kB
MUV11
pbe
freq
MUV11-Cd-coor.com
3.3 kB
MUV11-Cd-coor.log
700.7 kB
MUV11-Fe-HS-coor.com
3.2 kB
MUV11-Fe-HS-coor.log
753.4 kB
MUV11-Fe-coor.com
3.3 kB
MUV11-Fe-coor.log
704.5 kB
MUV11-Ru-coor.com
3.3 kB
MUV11-Ru-coor.log
709.1 kB
MUV11-Ti-coor.com
3.3 kB
MUV11-Ti-coor.log
702.7 kB
MUV11-Zn-coor.com
3.3 kB
MUV11-Zn-coor.log
699.5 kB
MUV11-Zr-coor.com
3.3 kB
MUV11-Zr-coor.log
698.2 kB
opt
MUV11-Cd-coor.com
3.9 kB
MUV11-Cd-coor.geo
3.2 kB
MUV11-Cd-coor.log
2.5 MB
MUV11-Fe-HS-coor.com
3.9 kB
MUV11-Fe-HS-coor.geo
3.1 kB
MUV11-Fe-HS-coor.log
3.5 MB
MUV11-Fe-coor.com
3.9 kB
MUV11-Fe-coor.geo
3.3 kB
MUV11-Fe-coor.log
2.5 MB
MUV11-Ru-coor.com
3.9 kB
MUV11-Ru-coor.geo
3.3 kB
MUV11-Ru-coor.log
1.9 MB
MUV11-Ti-coor.com
3.9 kB
MUV11-Ti-coor.geo
3.3 kB
MUV11-Ti-coor.log
2.7 MB
MUV11-Zn-coor.com
3.9 kB
MUV11-Zn-coor.geo
3.3 kB
MUV11-Zn-coor.log
3.5 MB
MUV11-Zr-coor.com
3.9 kB
MUV11-Zr-coor.geo
3.3 kB
MUV11-Zr-coor.log
1.6 MB
td-pbe0
MUV11-Cd-coor.com
3.3 kB
MUV11-Cd-coor.log
118.8 kB
MUV11-Cd-coor.nm
510 Bytes
MUV11-Cd-coor.txt
31.8 kB
MUV11-Fe-HS-coor.com
3.2 kB
MUV11-Fe-HS-coor.log
163.5 kB
MUV11-Fe-HS-coor.nm
510 Bytes
MUV11-Fe-HS-coor.txt
31.8 kB
MUV11-Fe-coor.com
3.4 kB
MUV11-Fe-coor.log
124.0 kB
MUV11-Fe-coor.nm
480 Bytes
MUV11-Fe-coor.txt
31.8 kB
MUV11-Ru-coor.com
3.4 kB
MUV11-Ru-coor.log
125.2 kB
MUV11-Ru-coor.nm
510 Bytes
MUV11-Ru-coor.txt
31.8 kB
MUV11-Ti-coor.com
3.4 kB
MUV11-Ti-coor.log
114.4 kB
MUV11-Ti-coor.nm
480 Bytes
MUV11-Ti-coor.txt
31.8 kB
MUV11-Zn-coor.com
3.4 kB
MUV11-Zn-coor.log
113.8 kB
MUV11-Zn-coor.nm
510 Bytes
MUV11-Zn-coor.txt
31.8 kB
MUV11-Zr-coor.com
3.4 kB
MUV11-Zr-coor.log
109.2 kB
MUV11-Zr-coor.nm
448 Bytes
MUV11-Zr-coor.txt
29.7 kB
OrbEner.txt
1.4 kB
pbe0
opt
MUV11-Cd-coor.com
3.9 kB
MUV11-Cd-coor.geo
3.3 kB
MUV11-Cd-coor.log
2.3 MB
MUV11-Fe-HS-coor.com
3.9 kB
MUV11-Fe-HS-coor.log
6.6 MB
MUV11-Fe-coor.com
3.9 kB
MUV11-Fe-coor.geo
3.3 kB
MUV11-Fe-coor.log
2.3 MB
MUV11-Ru-coor.com
3.9 kB
MUV11-Ru-coor.log
19.7 MB
MUV11-Ti-coor.com
3.9 kB
MUV11-Ti-coor.geo
3.2 kB
MUV11-Ti-coor.log
1.6 MB
MUV11-Zn-coor.com
3.9 kB
MUV11-Zn-coor.log
4.7 MB
MUV11-Zr-coor.com
3.9 kB
MUV11-Zr-coor.geo
3.3 kB
MUV11-Zr-coor.log
1.5 MB
td-pbe0
MUV11-Cd-coor.com
3.4 kB
MUV11-Cd-coor.log
114.7 kB
MUV11-Cd-coor.nm
480 Bytes
MUV11-Cd-coor.txt
31.8 kB
MUV11-Fe-HS-coor.com
3.4 kB
MUV11-Fe-HS-coor.log
165.3 kB
MUV11-Fe-HS-coor.nm
510 Bytes
MUV11-Fe-HS-coor.txt
31.8 kB
MUV11-Fe-coor.com
3.4 kB
MUV11-Fe-coor.log
119.3 kB
MUV11-Fe-coor.nm
510 Bytes
MUV11-Fe-coor.txt
31.8 kB
MUV11-Ru-coor.com
3.4 kB
MUV11-Ru-coor.log
122.3 kB
MUV11-Ru-coor.nm
510 Bytes
MUV11-Ru-coor.txt
31.8 kB
MUV11-Ti-coor.com
3.3 kB
MUV11-Ti-coor.log
113.2 kB
MUV11-Ti-coor.nm
510 Bytes
MUV11-Ti-coor.txt
31.8 kB
MUV11-Zn-coor.com
3.2 kB
MUV11-Zn-coor.log
105.7 kB
MUV11-Zn-coor.nm
510 Bytes
MUV11-Zn-coor.txt
31.8 kB
MUV11-Zr-coor.com
3.4 kB
MUV11-Zr-coor.log
109.3 kB
MUV11-Zr-coor.nm
480 Bytes
MUV11-Zr-coor.txt
31.8 kB
OrbEner.txt
1.4 kB
theo
Cd
MOs.mld
14.2 MB
MUV11-Cd-coor.com
3.4 kB
MUV11-Cd-coor.log
15.7 MB
OmFrag.txt
1.7 kB
dens_ana.in
456 Bytes
ehFrag.txt
1.7 kB
nto.html
9.6 kB
nto_jmol.spt
9.3 kB
tden_summ.txt
2.8 kB
Fe
MOs.mld
14.2 MB
MUV11-Fe-coor.com
3.5 kB
MUV11-Fe-coor.log
15.9 MB
OmFrag.txt
1.7 kB
dens_ana.in
456 Bytes
ehFrag.txt
1.7 kB
nto.html
12.9 kB
nto_jmol.spt
13.0 kB
tden_summ.txt
2.8 kB
Ru
MOs.mld
14.2 MB
MUV11-Ru-coor.com
3.4 kB
MUV11-Ru-coor.log
15.8 MB
OmFrag.txt
1.7 kB
dens_ana.in
456 Bytes
ehFrag.txt
1.7 kB
nto.html
11.7 kB
nto_jmol.spt
11.5 kB
tden_summ.txt
2.8 kB
Ti
MOs.mld
14.2 MB
MUV11-Ti-coor.com
3.3 kB
MUV11-Ti-coor.log
15.7 MB
OmFrag.txt
1.7 kB
dens_ana.in
456 Bytes
ehFrag.txt
1.7 kB
nto.html
11.7 kB
nto_jmol.spt
12.2 kB
tden_summ.txt
2.8 kB
Zn
MOs.mld
14.2 MB
MUV11-Zn-coor.com
3.3 kB
MUV11-Zn-coor.log
15.7 MB
OmFrag.txt
1.7 kB
dens_ana.in
456 Bytes
ehFrag.txt
1.7 kB
nto.html
9.5 kB
nto_jmol.spt
9.0 kB
tden_summ.txt
2.8 kB
Zr
MOs.mld
14.2 MB
MUV11-Zr-coor.com
3.4 kB
MUV11-Zr-coor.log
15.8 MB
OmFrag.txt
1.7 kB
dens_ana.in
456 Bytes
ehFrag.txt
1.7 kB
nto.html
13.6 kB
nto_jmol.spt
14.4 kB
tden_summ.txt
2.8 kB
wb97xd
opt
MUV11-Cd-coor.com
3.8 kB
MUV11-Cd-coor.geo
3.3 kB
MUV11-Cd-coor.log
8.0 MB
MUV11-Fe-HS-coor.com
3.8 kB
MUV11-Fe-HS-coor.geo
3.2 kB
MUV11-Fe-HS-coor.log
8.2 MB
MUV11-Fe-coor.com
3.8 kB
MUV11-Fe-coor.geo
3.2 kB
MUV11-Fe-coor.log
2.3 MB
MUV11-Ru-coor.com
3.8 kB
MUV11-Ru-coor.geo
3.3 kB
MUV11-Ru-coor.log
3.1 MB
MUV11-Ti-coor.com
3.8 kB
MUV11-Ti-coor.geo
3.3 kB
MUV11-Ti-coor.log
1.6 MB
MUV11-Zn-coor.com
3.8 kB
MUV11-Zn-coor.geo
3.2 kB
MUV11-Zn-coor.log
3.1 MB
MUV11-Zr-coor.com
3.8 kB
MUV11-Zr-coor.geo
3.2 kB
MUV11-Zr-coor.log
1.7 MB
td-wb97xd
MUV11-Cd-coor.com
3.3 kB
MUV11-Cd-coor.log
129.2 kB
MUV11-Cd-coor.td
630 Bytes
MUV11-Cd-coor.txt
31.8 kB
MUV11-Fe-HS-coor.com
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NTU9
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12.5 MB
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14.0 MB
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12.5 MB
NTU9-Zn_coor.com
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13.8 MB
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NTU9-Zr_coor.com
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14.0 MB
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1.7 kB
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3.2 MB
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td-wb97xd
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31.8 kB
NTU9-Fe-HS_coor.com
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266.7 kB
NTU9-Fe-HS_coor.td
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31.8 kB
NTU9-Fe_coor.com
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136.1 kB
NTU9-Fe_coor.td
630 Bytes
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31.8 kB
NTU9-Ru_coor.com
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129.5 kB
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630 Bytes
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31.8 kB
NTU9-Ti_coor.com
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115.9 kB
NTU9-Ti_coor.td
630 Bytes
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31.8 kB
NTU9-Zn_coor.com
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118.6 kB
NTU9-Zn_coor.td
630 Bytes
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31.8 kB
NTU9-Zr_coor.com
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121.3 kB
NTU9-Zr_coor.td
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31.8 kB
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NTU9-Cd_coor.com
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14.1 MB
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nto_jmol.spt
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12.5 MB
NTU9-Fe_coor.com
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14.1 MB
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423 Bytes
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1.7 kB
nto.html
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nto_jmol.spt
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2.8 kB
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12.5 MB
NTU9-Ru_coor.com
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14.1 MB
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1.7 kB
dens_ana.in
423 Bytes
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nto.html
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nto_jmol.spt
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2.8 kB
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12.5 MB
NTU9-Ti_coor.com
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NTU9-Ti_coor.log
14.3 MB
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nto_jmol.spt
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NTU9-Zn_coor.com
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14.2 MB
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dens_ana.in
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nto.html
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