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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_151293_bgbmin.cif
# energy = 0.979595
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.6488
_cell_length_b           6.2347
_cell_length_c           7.8835
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b c a'
_symmetry_Int_Tables_number 73

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18009 0.14801 0.11047
O O_11_1 0.25000 0.48458 0.50000
O O_11_2 0.14475 0.00000 0.25000
O O_11_3 0.25000 0.25000 0.25000
O O_12_1 0.08969 0.25713 0.00002
Si Si2 0.00000 0.25000 0.36718
O O_22_1 0.01985 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.979595

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1837.667

loop_
_iza_sc_CoordinationSequence
1 4 12 31 63 109 170 235 307 394 495 601 716 845 985 1128 
1 4 12 34 74 120 174 238 316 402 496 602 722 848 984 1132

loop_
_iza_sc_VertexSymbols
6.6.6.8_{4}.6_{2}.8_{4}
6.6.8_{3}.8_{5}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 13 14.648818201 6.234665323 7.883458569 0.180092265 0.148009725 0.110470758 0.367184356 0.484583714 0.144750574 0.089690594 0.257134245 0.000020645 0.019850165 0.979595335
# Graph Descriptor
# 73
# 2
# 0 1 
# 5
# 0 8 0
# 0 10 0
# 0 16 0
# 0 22 1
# 1 6 1

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73_2_151293 Dupes Run TOTOPOL

CIF file