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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18041_bgbmin.cif
# energy = 0.028903
#FD = 19.61 T-atoms/1000 Angstroms^3

_cell_length_a           9.9768
_cell_length_b           9.1585
_cell_length_c           13.3829
_cell_angle_alpha        90.0000
_cell_angle_beta         41.8616
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04159 0.16431 0.09570
O O_11_1 0.00000 0.15601 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_11_3 0.05642 0.00000 0.13233
O O_12_1 0.35801 0.24981 0.24979
Si Si2 0.23259 0.16444 0.40441
O O_22_1 0.00000 0.15683 0.50000
O O_22_2 0.25000 0.25000 0.50000
O O_22_3 0.31967 0.00000 0.36847

_iza_sc_Energy_eV_TO2 = 0.028903

_iza_sc_FrameworkDensity = 19.606860

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 9.976823993 9.158530685 13.382922251 0.730622520 0.041586676 0.164307730 0.095695154 0.232590715 0.164441327 0.404413253 0.156005638 0.056424488 0.132327593 0.358014088 0.249807786 0.249789662 0.156830553 0.319671435 0.368465697 0.028902764
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 18 0
# 0 24 1
# 1 4 1
# 1 16 1
# 1 18 1

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12_2_18041 Dupes Run TOTOPOL

CIF file