start chab
title "chabazite+CH3OH"
memory total 64000 mb
geometry units an print noautosym
system crystal
lat_a 9.30401
lat_b 9.30401
lat_c 9.30401
alpha 94.59725
beta 94.59725
gamma 94.59725
end
Si 0.6681999962 0.1213000062 0.8951999719
Si 0.1213000062 0.8951999719 0.6681999962
Si 0.8951999719 0.6681999962 0.1213000062
Si 0.1048000281 0.8786999938 0.3318000038
Si 0.3318000038 0.1048000281 0.8786999938
Si 0.8786999938 0.3318000038 0.1048000281
Si 0.3318000038 0.8786999938 0.1048000281
Si 0.8786999938 0.1048000281 0.3318000038
Si 0.1048000281 0.3318000038 0.8786999938
Si 0.8951999719 0.1213000062 0.6681999962
Si 0.1213000062 0.6681999962 0.8951999719
Al 0.6681999962 0.8951999719 0.1213000062
O 0.5746510790 1.0349486833 0.4454739287
O 0.0000000000 0.7422999922 0.2577000078
O 0.2577000078 -0.0000000000 0.7422999922
O 0.7422999922 0.2577000078 0.0000000000
O 0.0000000000 0.2577000078 0.7422999922
O 0.7422999922 0.0000000000 0.2577000078
O 0.2517500246 0.8910000054 0.2517500246
O 0.8910000054 0.2517500246 0.2517500246
O 0.2517500246 0.2517500246 0.8910000054
O 0.7482499754 0.1089999946 0.7482499754
O 0.7482499754 0.7482499754 0.1089999946
O 0.1434000154 0.8565999846 0.5000000000
O 0.5000000000 0.1434000154 0.8565999846
O 0.8565999846 0.5000000000 0.1434000154
O 0.8565999846 0.1434000154 0.5000000000
O 0.5000000000 0.8565999846 0.1434000154
O 0.3187000121 0.0247000003 0.0247000003
O 0.0247000003 0.0247000003 0.3187000121
O 0.0247000003 0.3187000121 0.0247000003
O 0.9752999997 0.9752999997 0.6812999879
O 0.6812999879 0.9752999997 0.9752999997
O 0.2577000078 0.7422999922 0.0000000000
O 0.1089999946 0.7482499754 0.7482499754
O 0.1434000154 0.5000000000 0.8565999846
O 0.9752999997 0.6812999879 0.9752999997
C 0.5754475581 0.9698530494 0.5352209587
H 0.4976129520 0.9962890409 0.3729288604
H 0.6604277226 1.0124981140 0.6152449859
H 0.4736952739 0.9708660872 0.5811843943
H 0.5930160028 0.8610992359 0.4989803806
H 0.6628819106 1.0056501684 0.3363024501
end
set includestress .false.
set nwpw:minimizer 2
set nwpw:psi_nolattice .true.
set nwpw:cif_filename optim.cif
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