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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_313729_bgbmin.cif
# energy = 0.779554
#FD = 32.60 T-atoms/1000 Angstroms^3

_cell_length_a           4.9733
_cell_length_b           4.9733
_cell_length_c           39.6816
_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 0.22770 0.30665 0.08773
O O_11_1 0.00000 0.50000 0.06972
O O_11_2 0.50000 0.50000 0.09601
O O_11_3 0.10883 0.25000 0.12500
O O_12_1 0.25205 0.99999 0.06766
Si Si2 0.33215 0.79791 0.03429
O O_22_1 0.50000 0.50000 0.03528
O O_22_2 0.50000 1.00000 0.01485
O O_22_3 0.17200 0.82800 0.00000

_iza_sc_Energy_eV_TO2 = 0.779554

_iza_sc_FrameworkDensity = 32.604273

_iza_sc_avgTD10 = 1598.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 60 104 150 203 271 349 436 534 642 759 887 1024 
1 4 11 28 60 99 141 197 265 342 429 529 639 757 882 1016

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8_{3}
4.6_{2}.6.8_{3}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 17 4.973284695 39.681567413 0.227696765 0.306648362 0.087728457 0.332147318 0.797913988 0.034289456 0.069721314 0.096011060 0.108831895 0.252050691 0.999993770 0.067656662 0.035277385 0.014853298 0.828003214 0.779553820
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 4 0
# 0 7 0
# 0 13 0
# 0 2 1
# 1 7 1
# 1 8 1
# 1 22 1

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98_2_313729 Dupes Run TOTOPOL

CIF file