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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626562_bgbmin.cif
# energy = 0.085509
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           9.6541
_cell_length_b           6.5620
_cell_length_c           6.7419
_cell_angle_alpha        41.4804
_cell_angle_beta         56.2044
_cell_angle_gamma        87.5800
_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 0.00400 0.02436 0.21973
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24949 0.46260 0.78594
O O_12_2 -0.07408 0.60179 -0.30878
O O_12_3 -0.19638 0.01401 0.44110
Si Si2 0.27001 0.73277 0.75213
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.085509

_iza_sc_FrameworkDensity = 23.215656

_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 9.654078265 6.562016433 6.741927855 0.723969775 0.980951011 1.528559737 0.004003357 0.024363607 0.219731242 0.270005567 0.732770292 0.752134542 0.249487449 0.462596809 0.785941610 -0.074076144 0.601785255 -0.308784598 -0.196384951 0.014010500 0.441099705 0.085509103
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 11 1
# 0 13 1
# 1 25 1

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2_2_626562 Dupes Run TOTOPOL

CIF file