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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626933_bgbmin.cif
# energy = 0.841119
#FD = 29.69 T-atoms/1000 Angstroms^3

_cell_length_a           6.3121
_cell_length_b           9.2625
_cell_length_c           6.4822
_cell_angle_alpha        32.6274
_cell_angle_beta         138.7105
_cell_angle_gamma        130.4015
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35062 0.10927 0.02540
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.33436 0.26835 0.60436
O O_12_2 0.34091 0.09358 0.51722
O O_12_3 0.52365 0.64158 1.04548
Si Si2 0.25065 0.39349 0.17513
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.841119

_iza_sc_FrameworkDensity = 29.693096

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 6.312112760 9.262496074 6.482201946 0.569455040 2.420955219 2.275935936 0.350618307 0.109267514 0.025396608 0.250650207 0.393491217 0.175133604 0.334356025 0.268351871 0.604358632 0.340912791 0.093584847 0.517218372 0.523652845 0.641583353 1.045475810 0.841118910
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 19 1
# 0 21 1
# 1 12 1

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2_2_626933 Dupes Run TOTOPOL

CIF file