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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625609_bgbmin.cif
# energy = 0.049819
#FD = 20.74 T-atoms/1000 Angstroms^3

_cell_length_a           20.8006
_cell_length_b           16.0790
_cell_length_c           6.7530
_cell_angle_alpha        163.8816
_cell_angle_beta         19.0592
_cell_angle_gamma        159.7989
_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 0.05328 0.07630 0.24702
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24351 0.40828 -0.51794
O O_12_2 0.11869 0.77993 -0.53915
O O_12_3 -0.16265 0.07902 -0.01990
Si Si2 0.26354 0.77179 0.20885
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.049819

_iza_sc_FrameworkDensity = 20.741425

_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 20.800638048 16.079016296 6.753022722 2.860273668 0.332645445 2.789016692 0.053281907 0.076302571 0.247016881 0.263537619 0.771793837 0.208851672 0.243506897 0.408283835 -0.517936657 0.118685551 0.779930556 -0.539149855 -0.162648963 0.079016994 -0.019904516 0.049818667
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 8 1
# 0 14 1
# 1 24 1

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2_2_625609 Dupes Run TOTOPOL

CIF file