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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_678069_bgbmin.cif
# energy = 0.020888
#FD = 18.09 T-atoms/1000 Angstroms^3

_cell_length_a           8.8213
_cell_length_b           14.3809
_cell_length_c           13.9409
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18297 0.14545 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.00000 0.15015 0.00000
O O_13_1 0.23992 0.09218 0.09573
Si Si2 0.18297 0.14546 0.50000
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.00000 0.15016 0.50000
O O_24_1 0.23993 0.09219 0.40427
Si Si3 0.17454 0.50000 0.13452
O O_33_1 0.00000 0.50000 0.09864
O O_34_1 0.17815 0.50000 0.25000
Si Si4 0.17456 0.50000 0.36547
O O_44_1 0.00000 0.50000 0.40134

_iza_sc_Energy_eV_TO2 = 0.020888

_iza_sc_FrameworkDensity = 18.094251

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.4.6_{3}.8_{3}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 23 8.821311847 14.380894592 13.940883208 0.182972362 0.145450971 0.182972898 0.145463774 0.174540075 0.134524270 0.174562548 0.365473374 0.150150376 0.239921945 0.092183906 0.095733899 0.150158356 0.239933310 0.092190989 0.404271708 0.098642728 0.178150497 0.250000971 0.401341291 0.020888213
# Graph Descriptor
# 65
# 4
# 16 17 19 19 
# 9
# 0 3 0
# 0 4 0
# 0 3 2
# 1 3 1
# 1 5 1
# 1 3 3
# 2 2 2
# 2 0 3
# 3 2 3

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65_4_678069 Dupes Run TOTOPOL

CIF file