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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_88911_bgbmin.cif
# energy = 0.177939
#FD = 24.87 T-atoms/1000 Angstroms^3

_cell_length_a           11.2546
_cell_length_b           12.8632
_cell_length_c           10.7690
_cell_angle_alpha        90.0000
_cell_angle_beta         155.6277
_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 0.20196 0.00133 0.32099
O O_11_1 0.00000 0.01372 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.12367 0.39187 0.00041
O O_12_2 0.05161 0.40568 0.43745
Si Si2 0.00153 0.32507 0.00002
O O_22_1 0.18760 0.22128 0.18842

_iza_sc_Energy_eV_TO2 = 0.177939

_iza_sc_FrameworkDensity = 24.869859

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 20 11.254565962 12.863161220 10.768959755 2.716216044 0.201962697 0.001329786 0.320990338 0.001532196 0.325068898 0.000023679 0.013717575 0.123674867 0.391873031 0.000409636 0.051612711 0.405680358 0.437446601 0.187596643 0.221280867 0.188417621 0.177939481
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 9 0
# 0 8 1
# 0 23 1
# 1 23 1

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15_2_88911 Dupes Run TOTOPOL

CIF file