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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_14893_bgbmin.cif
# energy = 0.514472
#FD = 17.26 T-atoms/1000 Angstroms^3

_cell_length_a           9.1731
_cell_length_b           9.1731
_cell_length_c           11.0182
_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 0.07512 0.16396 0.37255
O O_11_1 0.00000 0.00000 0.38367
O O_11_2 0.00000 0.24082 0.25000
O O_12_1 0.25620 0.16186 0.37720
O O_12_2 0.05546 0.25595 0.49571
Si Si2 0.32398 0.00000 0.12132
O O_22_1 0.50000 0.00000 0.12583
O O_22_2 0.24486 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.514472

_iza_sc_FrameworkDensity = 17.257444

_iza_sc_avgTD10 = 834.000

loop_
_iza_sc_CoordinationSequence
1 4 11 18 34 56 75 104 138 174 219 260 305 367 430 484 
1 4 11 20 30 51 82 107 132 174 222 264 307 362 427 491

loop_
_iza_sc_VertexSymbols
4.5.5.5.5_{2}.8
4.5_{2}.5_{2}.8.12.14

#MMJT_TO_anneal_parms 18 9.173108115 11.018195694 0.075120700 0.163961271 0.372547592 0.323983854 0.000000053 0.121323564 0.383673322 0.240816189 0.256199463 0.161856747 0.377196925 0.055464298 0.255954788 0.495708500 0.125825375 0.244856195 0.514472017
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 13 0
# 0 15 1
# 0 25 1
# 1 3 1
# 1 15 1

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112_2_14893 Dupes Run TOTOPOL

CIF file