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CIF file

# This CIF file was created by TO_anneal version 1.007

data_16_1_3_bgbmin.cif
# energy = 3.514547
#FD = 31.76 T-atoms/1000 Angstroms^3

_cell_length_a           4.6625
_cell_length_b           5.7929
_cell_length_c           4.6627
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18534 0.25002 0.31469
O O_11_1 0.00000 0.00000 0.26269
O O_11_2 0.00000 0.29623 1.00000
O O_11_3 0.50000 0.20376 0.50000
O O_11_4 0.23732 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 3.514547

_iza_sc_FrameworkDensity = 31.762500

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 10 4.662483301 5.792877794 4.662659065 0.185344474 0.250017798 0.314686998 0.262689225 0.296230101 0.203760611 0.237320801 3.514547226
# Graph Descriptor
# 16
# 1
# 0 
# 4
# 0 3 0
# 0 15 0
# 0 19 0
# 0 25 0

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16_1_3 Dupes Run TOTOPOL

CIF file