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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_10032_bgbmin.cif
# energy = 0.003560
#FD = 14.81 T-atoms/1000 Angstroms^3

_cell_length_a           18.4773
_cell_length_b           18.4773
_cell_length_c           19.1858
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35055 0.09431 0.07849
O O_11_1 0.38401 0.09618 0.00000
O O_11_2 0.31203 0.15601 0.08307
O O_11_3 0.27866 0.00000 0.09785
O O_12_1 0.42726 0.12527 0.13291
Si Si2 0.46417 0.09380 0.19499
O O_22_1 0.54669 0.09337 0.16713
O O_22_2 0.39451 0.00000 0.21874
O O_23_1 0.48910 0.15732 0.26032
Si Si3 0.49909 0.16604 0.34415
O O_33_1 0.58888 0.17776 0.36671
O O_33_2 0.49322 0.24661 0.36959
O O_34_1 0.42485 0.08268 0.38047
Si Si4 0.41262 0.00000 0.42046
O O_44_1 0.50000 0.00000 0.42082
O O_44_2 0.38297 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.003560

_iza_sc_FrameworkDensity = 14.807807

_iza_sc_avgTD10 = 683.429

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 61 85 113 145 180 216 253 294 340 390 
1 4 9 16 27 43 62 84 111 142 174 210 252 296 342 395 
1 4 10 18 29 45 65 87 113 145 179 212 250 296 345 395 
1 4 9 18 32 46 60 83 113 140 170 213 256 292 342 403

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.12
4.4.4.6.5.8
4.6.4.8.5.6
4.5.4.8.4.8

#MMJT_TO_anneal_parms 38 18.477339929 19.185759980 0.350552100 0.094306470 0.078489311 0.464166532 0.093796429 0.194985098 0.499092822 0.166037461 0.344145222 0.412618778 0.420459875 0.384011737 0.096177608 0.156014000 0.083069671 0.278664394 0.097846549 0.427255035 0.125271144 0.132913182 0.093373713 0.167126256 0.394510312 0.218739981 0.489100596 0.157316170 0.260324349 0.177756064 0.366714984 0.246612328 0.369591318 0.424850765 0.082675918 0.380469720 0.420816862 0.382967035 0.003560149
# Graph Descriptor
# 191
# 4
# 0 0 0 20 
# 12
# 0 33 0
# 0 47 0
# 0 49 0
# 0 0 1
# 1 46 1
# 1 49 1
# 1 0 2
# 2 46 2
# 2 47 2
# 2 0 3
# 3 6 3
# 3 12 3

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191_4_10032 Dupes Run TOTOPOL

CIF file