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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_573451_bgbmin.cif
# energy = 0.023049
#FD = 25.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.1826
_cell_length_b           5.1826
_cell_length_c           35.4321
_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 0.24361 0.67685 0.04200
O O_11_1 0.00000 0.50000 0.05310
O O_11_2 0.50000 0.50000 0.04317
O O_11_3 0.20513 0.79487 0.00000
O O_12_1 0.26649 0.90966 0.07256
Si Si2 0.50000 1.00000 0.09989
O O_22_1 0.41166 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.023049

_iza_sc_FrameworkDensity = 25.218032

_iza_sc_avgTD10 = 1306.667

loop_
_iza_sc_CoordinationSequence
1 4 11 25 51 82 118 162 219 281 341 415 509 591 668 775 
1 4 12 26 54 77 128 168 224 278 358 425 494 580 704 790

loop_
_iza_sc_VertexSymbols
4.8.5.5.5.8
5.5.5.5.9.9

#MMJT_TO_anneal_parms 13 5.182647029 35.432090712 0.243610073 0.676852223 0.041997416 0.099886535 0.053102821 0.043170036 0.794870400 0.266491598 0.909662846 0.072558392 0.411656677 0.023048996
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 7 0
# 0 22 0
# 0 0 1
# 1 11 1

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98_2_573451 Dupes Run TOTOPOL

CIF file