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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_8_bgbmin.cif
# energy = 0.773816
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5609
_cell_length_b           4.4661
_cell_length_c           11.7826
_cell_angle_alpha        90.0000
_cell_angle_beta         89.7227
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37449 0.12990 0.12552
O O_11_1 0.48851 0.49706 0.37272
O O_11_2 0.50000 0.00001 0.25000
O O_11_3 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.773816

_iza_sc_FrameworkDensity = 33.333240

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 11 4.560888489 4.466072304 11.782632652 1.565957119 0.374488074 0.129901042 0.125518866 0.488511930 0.497064909 0.372722598 0.000011595 0.773815738
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 1 0
# 0 6 0
# 0 13 0

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15_1_8 Dupes Run TOTOPOL

CIF file