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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_3192_bgbmin.cif
# energy = 0.982959
#FD = 31.56 T-atoms/1000 Angstroms^3

_cell_length_a           5.2423
_cell_length_b           5.2423
_cell_length_c           18.4501
_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 0.15678 0.20022 0.32071
O O_11_1 0.00000 0.00000 0.37052
O O_11_2 0.00000 0.50000 0.31616
O O_11_3 0.23076 0.00000 0.25000
O O_12_1 0.42088 0.22914 0.36562
Si Si2 0.49999 0.22083 0.04876
O O_22_1 0.50000 0.50000 0.06833
O O_22_2 0.22159 0.27129 0.01267

_iza_sc_Energy_eV_TO2 = 0.982959

_iza_sc_FrameworkDensity = 31.555335

_iza_sc_avgTD10 = 1280.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 42 72 115 171 219 288 375 459 543 630 749 864 
1 4 6 17 43 70 101 149 197 298 354 433 538 633 728 830

loop_
_iza_sc_VertexSymbols
4.9_{3}.6_{2}.9.6_{2}.10
3.9_{2}.3.9_{2}.3.10_{4}

#MMJT_TO_anneal_parms 18 5.242324296 18.450129650 0.156784523 0.200217435 0.320710527 0.499988111 0.220830860 0.048758421 0.370516253 0.316160785 0.230763016 0.420881904 0.229137583 0.365617301 0.068330949 0.221586886 0.271288671 0.012669125 0.982959411
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 2 0
# 0 15 0
# 0 14 1
# 1 4 1
# 1 7 1

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112_2_3192 Dupes Run TOTOPOL

CIF file