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CIF file

# This CIF file was created by TO_anneal version 1.007

data_116_1_1_bgbmin.cif
# energy = 1.451052
#FD = 30.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.1689
_cell_length_b           5.1689
_cell_length_c           9.8359
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23788 0.24911 0.09625
O O_11_1 0.00000 1.00000 0.11765
O O_11_2 0.22705 0.52988 0.01580
O O_11_3 0.32465 0.32465 0.25000

_iza_sc_Energy_eV_TO2 = 1.451052

_iza_sc_FrameworkDensity = 30.442997

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 10 5.168853176 9.835901934 0.237883724 0.249107934 0.096246185 0.117647626 0.227053274 0.529879084 0.015796819 0.324648046 1.451052218
# Graph Descriptor
# 116
# 1
# 0 
# 3
# 0 3 0
# 0 10 0
# 0 17 0

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116_1_1 Dupes Run TOTOPOL

CIF file