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CIF file

# This CIF file was created by TO_anneal version 1.007

data_40_1_2_bgbmin.cif
# energy = 1.128962
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.9947
_cell_length_b           4.4658
_cell_length_c           4.4805
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'A m a 2'
_symmetry_Int_Tables_number 40

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13014 0.50000 0.00000
O O_11_1 0.13295 0.36709 0.63437
O O_11_2 0.00000 0.00000 0.63455
O O_11_3 0.25000 0.36778 0.14535

_iza_sc_Energy_eV_TO2 = 1.128962

_iza_sc_FrameworkDensity = 33.333032

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 11 11.994683219 4.465778074 4.480528560 0.130143211 0.499996457 0.132954492 0.367087323 0.634366844 0.634546513 0.367781132 0.145349523 1.128962292
# Graph Descriptor
# 40
# 1
# 0 
# 3
# 0 3 0
# 0 10 0
# 0 15 0

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40_1_2 Dupes Run TOTOPOL

CIF file