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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_41801_bgbmin.cif
# energy = 0.676461
#FD = 18.16 T-atoms/1000 Angstroms^3

_cell_length_a           9.8697
_cell_length_b           9.8697
_cell_length_c           9.0427
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00461 0.18302 0.05254
O O_11_1 0.11754 0.06467 0.09790
O O_12_1 0.11171 0.31221 0.03656
O O_12_2 0.12750 0.22642 0.33713
Si Si2 0.14453 0.34971 0.21354
O O_22_1 0.00000 0.38079 0.25000
O O_22_2 0.21766 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.676461

_iza_sc_FrameworkDensity = 18.163994

_iza_sc_avgTD10 = 493.500

loop_
_iza_sc_CoordinationSequence
1 4 8 12 17 30 50 65 80 100 122 151 182 214 247 278 
1 4 7 14 24 28 40 70 90 100 120 148 186 218 244 276

loop_
_iza_sc_VertexSymbols
3.4.8_{4}.8_{4}.8_{4}.8_{4}
3.14_{32}.3.14_{32}.4.8_{8}

#MMJT_TO_anneal_parms 19 9.869713630 9.042729169 0.004610039 0.183017393 0.052544661 0.144530714 0.349712959 0.213543608 0.117535292 0.064669333 0.097896058 0.111710188 0.312209807 0.036556824 0.127498322 0.226424088 0.337133497 0.380791149 0.217655836 0.676460853
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 13 1
# 1 13 1
# 1 16 1

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112_2_41801 Dupes Run TOTOPOL

CIF file