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CIF file

# This CIF file was created by TO_anneal version 1.007

data_140_1_1_bgbmin.cif
# energy = 0.009238
#FD = 19.25 T-atoms/1000 Angstroms^3

_cell_length_a           13.4644
_cell_length_b           13.4644
_cell_length_c           9.1686
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m c m'
_symmetry_Int_Tables_number 140

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09649 0.23394 0.16606
O O_11_1 0.27793 0.00000 0.25000
O O_11_2 0.13528 0.13528 0.25000
O O_11_3 0.06647 0.20558 0.00000
O O_11_4 0.18382 0.31618 0.16443

_iza_sc_Energy_eV_TO2 = 0.009238

_iza_sc_FrameworkDensity = 19.251786

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 11 13.464442984 9.168581965 0.096491443 0.233940446 0.166063403 0.277933245 0.135284102 0.066473706 0.205581208 0.316176760 0.164425021 0.009237664
# Graph Descriptor
# 140
# 1
# 0 
# 4
# 0 8 0
# 0 16 0
# 0 27 0
# 0 42 0

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140_1_1 Dupes Run TOTOPOL

CIF file