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CIF file

# This CIF file was created by TO_anneal version 1.006

data_112_2_8060_bgbmin.cif
# energy = 0.447242
#FD = 23.92 T-atoms/1000 Angstroms^3

_cell_length_a           6.2954
_cell_length_b           6.2954
_cell_length_c           16.8766
_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 0.14739 0.15288 0.05826
O O_11_1 0.00000 0.00000 0.10926
O O_11_2 0.28986 0.00545 0.00000
O O_12_1 0.27203 0.28154 0.12328
Si Si2 0.23725 0.25407 0.21950
O O_22_1 0.00000 0.25997 0.25000
O O_22_2 0.30611 0.00000 0.25000
O O_22_3 0.30851 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.447242

_iza_sc_FrameworkDensity = 23.921383

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 6 11 21 33 41 73 123 187 223 317 352 477 497 667 
1 4 10 14 20 32 56 88 134 186 250 306 380 452 544 624

loop_
_iza_sc_VertexSymbols
3.5_{2}.3.18_{288}.3.18_{288}
4.5.4.18_{176}.5.18_{72}

#MMJT_TO_anneal_parms 18 6.295417442 16.876587340 0.147390955 0.152884884 0.058260482 0.237251366 0.254069792 0.219497075 0.109257758 0.289857245 0.005451770 0.000000000 0.272025130 0.281542972 0.123284538 0.259973666 0.306112411 0.308514012 0.447241947
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 5 0
# 0 0 1
# 1 13 1
# 1 15 1
# 1 16 1

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112_2_8060 Dupes Run TOTOPOL

CIF file