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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_19024_bgbmin.cif
# energy = 0.139633
#FD = 25.22 T-atoms/1000 Angstroms^3

_cell_length_a           12.8110
_cell_length_b           10.3476
_cell_length_c           10.8281
_cell_angle_alpha        90.0000
_cell_angle_beta         170.4603
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50647 0.01689 0.31180
O O_11_1 0.87941 0.09003 0.63419
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.72159 0.12362 0.00001
Si Si2 0.00561 0.25000 0.39876
O O_22_1 0.77091 0.25000 0.26951

_iza_sc_Energy_eV_TO2 = 0.139633

_iza_sc_FrameworkDensity = 25.221401

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 17 12.811014290 10.347646203 10.828113082 2.975093274 0.506470641 0.016891758 0.311798878 0.005607975 0.398758609 0.879412342 0.090033081 0.634194913 0.721592233 0.123615901 0.000013976 0.770906047 0.269513841 0.139632669
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 17 0
# 0 9 1
# 1 4 1

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11_2_19024 Dupes Run TOTOPOL

CIF file