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CIF file

# This CIF file was created by TO_anneal version 1.007

data_48_1_20_bgbmin.cif
# energy = 2.466065
#FD = 27.16 T-atoms/1000 Angstroms^3

_cell_length_a           8.8726
_cell_length_b           4.8023
_cell_length_c           6.9136
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07840 0.32030 0.30814
O O_11_1 0.00000 0.00000 0.27219
O O_11_2 0.00000 0.24509 0.50000
O O_11_3 0.14364 0.50000 0.50000
O O_11_4 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 2.466065

_iza_sc_FrameworkDensity = 27.157259

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 8.872628035 4.802305805 6.913563721 0.078398559 0.320304009 0.308141465 0.272191509 0.245093926 0.143641845 2.466064987
# Graph Descriptor
# 48
# 1
# 0 
# 4
# 0 3 0
# 0 10 0
# 0 16 0
# 0 18 0

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48_1_20 Dupes Run TOTOPOL

CIF file