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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_24328_bgbmin.cif
# energy = 0.007350
#FD = 22.65 T-atoms/1000 Angstroms^3

_cell_length_a           12.9519
_cell_length_b           12.9759
_cell_length_c           7.0677
_cell_angle_alpha        90.0000
_cell_angle_beta         36.4980
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00827 0.18853 0.21398
O O_11_1 0.00000 0.17024 1.00000
O O_12_1 0.15923 0.11727 0.08213
O O_12_2 0.17759 0.15794 0.42199
O O_12_3 0.44958 0.19131 0.80382
Si Si2 0.28369 0.11646 0.08382
O O_22_1 0.35018 0.00000 0.02554

_iza_sc_Energy_eV_TO2 = 0.007350

_iza_sc_FrameworkDensity = 22.646583

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 58 80 112 144 180 226 270 320 380 436 500 
1 4 10 22 38 56 82 112 142 182 226 268 322 380 434 502

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{2}.10_{10}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 22 12.951872986 12.975890886 7.067730872 0.637010995 0.008268445 0.188534964 0.213983161 0.283692585 0.116462090 0.083820597 0.170240938 0.159228423 0.117271041 0.082127744 0.177586015 0.157937554 0.421987216 0.449584641 0.191314462 0.803819055 0.350183882 0.025541190 0.007349589
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 4 1
# 0 15 1
# 1 18 1

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12_2_24328 Dupes Run TOTOPOL

CIF file