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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20055_bgbmin.cif
# energy = 0.807317
#FD = 31.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0743
_cell_length_b           5.5934
_cell_length_c           9.6987
_cell_angle_alpha        90.0000
_cell_angle_beta         157.2051
_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 0.26715 0.25000 0.58646
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.00003 0.25000 0.27982
O O_12_2 0.00001 0.25000 1.00000
Si Si2 0.32897 0.25000 0.34152
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.807317

_iza_sc_FrameworkDensity = 31.331361

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 12 6.074321240 5.593364831 9.698692399 2.743747132 0.267152572 0.586455982 0.328973339 0.341523723 0.000027177 0.279819772 0.000009771 0.999999497 0.807316823
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 10 0
# 0 0 1
# 0 4 1
# 1 13 1

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11_2_20055 Dupes Run TOTOPOL

CIF file