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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_628882_bgbmin.cif
# energy = 0.960345
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3074
_cell_length_b           5.3074
_cell_length_c           25.5609
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22977 0.31263 0.07424
O O_11_1 0.00000 0.50000 0.09667
O O_11_2 0.41258 0.25000 0.12500
O O_12_1 0.26514 0.54176 0.03519
O O_12_2 0.23749 0.03417 0.04092
Si Si2 0.21064 0.78936 0.00000

_iza_sc_Energy_eV_TO2 = 0.960345

_iza_sc_FrameworkDensity = 33.333200

_iza_sc_avgTD10 = 1442.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 52 89 134 183 245 311 386 468 563 657 768 884 
1 4 12 29 52 88 132 188 242 308 386 470 556 664 766 878

loop_
_iza_sc_VertexSymbols
6.6_{3}.6_{2}.6_{4}.6_{3}.8_{2}
6.6.6.6.6_{3}.6_{3}

#MMJT_TO_anneal_parms 14 5.307369943 25.560863113 0.229765084 0.312628528 0.074242595 0.789355678 0.096670879 0.412577637 0.265140801 0.541764290 0.035186529 0.237485256 0.034165880 0.040917984 0.960344885
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 4 0
# 0 13 0
# 0 0 1
# 0 2 1

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98_2_628882 Dupes Run TOTOPOL

CIF file