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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_2_bgbmin.cif
# energy = 0.786153
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5306
_cell_length_b           4.5208
_cell_length_c           11.7177
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0137
_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 0.12667 0.37183 0.12472
O O_11_1 0.01070 0.00840 0.37516
O O_11_2 0.00000 0.49940 0.25000
O O_11_3 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.786153

_iza_sc_FrameworkDensity = 33.333330

_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 4.530599346 4.520796917 11.717653220 1.571035272 0.126666694 0.371833127 0.124721169 0.010695625 0.008396490 0.375159206 0.499402653 0.786153277
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 1 0
# 0 5 0
# 0 11 0

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15_1_2 Dupes Run TOTOPOL

CIF file