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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651162_bgbmin.cif
# energy = 0.028361
#FD = 21.62 T-atoms/1000 Angstroms^3

_cell_length_a           8.6489
_cell_length_b           4.8790
_cell_length_c           6.9167
_cell_angle_alpha        111.8019
_cell_angle_beta         129.2313
_cell_angle_gamma        54.9357
_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 0.00001 0.04456 0.74320
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.23590 0.01398 0.00521
O O_12_2 -0.06064 0.77686 0.73046
O O_12_3 -0.20047 0.41799 0.73247
Si Si2 0.25091 0.20426 0.26199
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.028361

_iza_sc_FrameworkDensity = 21.617161

_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 8.648917498 4.879038195 6.916718950 1.951311235 2.255510813 0.958809442 0.000008396 0.044562726 0.743204955 0.250905022 0.204261628 0.261990101 0.235896308 0.013977763 0.005209589 -0.060643097 0.776856214 0.730455460 -0.200470619 0.417989603 0.732465932 0.028361021
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 10 1
# 0 13 1
# 1 19 1

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2_2_651162 Dupes Run TOTOPOL

CIF file