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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_192344_bgbmin.cif
# energy = 0.867796
#FD = 30.90 T-atoms/1000 Angstroms^3

_cell_length_a           14.2224
_cell_length_b           5.0621
_cell_length_c           10.2126
_cell_angle_alpha        90.0000
_cell_angle_beta         135.2314
_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 0.14175 0.24816 0.06988
O O_12_1 0.08338 0.26084 0.16699
O O_12_2 0.26477 0.00094 0.37655
O O_12_3 0.49997 0.24859 0.12439
O O_12_4 0.36428 0.49934 0.04070
Si Si2 0.10926 0.00045 0.27203

_iza_sc_Energy_eV_TO2 = 0.867796

_iza_sc_FrameworkDensity = 30.899709

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 14.222423582 5.062125094 10.212566787 2.360232525 0.141748132 0.248158198 0.069882234 0.109264427 0.000451273 0.272028684 0.083380697 0.260840086 0.166986124 0.264769825 0.000938642 0.376554892 0.499970163 0.248591770 0.124391537 0.364277413 0.499340868 0.040696427 0.867796260
# Graph Descriptor
# 15
# 2
# 0 0 
# 4
# 0 0 1
# 0 7 1
# 0 9 1
# 0 20 1

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15_2_192344 Dupes Run TOTOPOL

CIF file