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CIF file

# This CIF file was created by TO_anneal version 1.009

data_115_2_33_bgbmin.cif
# energy = 0.289092
#FD = 22.58 T-atoms/1000 Angstroms^3

_cell_length_a           10.9323
_cell_length_b           10.9323
_cell_length_c           5.9283
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14085 0.12431 0.25501
O O_11_1 0.22358 0.00000 0.29787
O O_11_2 0.00000 0.11720 0.33610
O O_11_3 0.12338 0.12338 0.00000
O O_12_1 0.20239 0.25704 0.29349
Si Si2 0.29377 0.37191 0.25824
O O_22_1 0.21676 0.50000 0.25497
O O_22_2 0.36064 0.36064 0.00000
O O_22_3 0.37491 0.37491 0.50000

_iza_sc_Energy_eV_TO2 = 0.289092

_iza_sc_FrameworkDensity = 22.582353

_iza_sc_avgTD10 = 990.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 35 63 93 127 168 211 257 314 377 439 508 587 
1 4 11 24 41 63 92 125 164 211 261 314 373 439 509 583

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8_{2}
4.6.6.8.6.8_{2}

#MMJT_TO_anneal_parms 20 10.932307965 5.928257802 0.140848526 0.124312329 0.255005600 0.293766756 0.371907320 0.258242985 0.223576071 0.297874945 0.117202188 0.336102493 0.123380846 0.202385628 0.257037218 0.293485317 0.216763419 0.254965378 0.360641832 0.374909345 0.289091896
# Graph Descriptor
# 115
# 2
# 0 0 
# 7
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 14 1
# 1 17 1
# 1 18 1

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115_2_33 Dupes Run TOTOPOL

CIF file