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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_673819_bgbmin.cif
# energy = 0.768971
#FD = 22.60 T-atoms/1000 Angstroms^3

_cell_length_a           17.8414
_cell_length_b           14.3244
_cell_length_c           5.5394
_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 0.25000 0.14509 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.34158 0.18494 0.00000
O O_13_1 0.27574 0.09523 0.24701
Si Si2 0.08314 0.23811 0.00000
O O_22_1 0.00000 0.29234 0.00000
O O_24_1 0.07871 0.17251 0.24499
Si Si3 0.24904 0.36104 0.50000
O O_33_1 0.25000 0.25000 0.50000
O O_34_1 0.17184 0.10003 0.50000
Si Si4 0.08749 0.11384 0.50000
O O_44_1 0.06803 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.768971

_iza_sc_FrameworkDensity = 22.603924

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469 
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 23 17.841388927 14.324352760 5.539396861 0.249998219 0.145085061 0.083144636 0.238110778 0.249035159 0.361038603 0.087493931 0.113839723 0.341581508 0.184943826 0.275737108 0.095233056 0.247010774 0.292336648 0.078706182 0.172512753 0.244993719 0.171841879 0.100026233 0.068032608 0.768971242
# Graph Descriptor
# 65
# 4
# 16 16 17 17 
# 8
# 0 3 0
# 0 3 1
# 0 3 2
# 1 4 1
# 1 0 3
# 2 3 2
# 2 3 3
# 3 11 3

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65_4_673819 Dupes Run TOTOPOL

CIF file