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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_442406_bgbmin.cif
# energy = 0.797211
#FD = 23.67 T-atoms/1000 Angstroms^3

_cell_length_a           7.9652
_cell_length_b           7.9652
_cell_length_c           21.3098
_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 0.34525 0.13429 0.03198
O O_11_1 0.50000 1.00000 0.05413
O O_11_2 0.33206 0.33206 0.00000
O O_12_1 0.17482 0.10703 0.07641
O O_12_2 0.04998 0.34151 0.03482
Si Si2 0.01583 0.81889 0.06295
O O_22_1 0.11877 0.75000 0.12500
O O_22_2 0.12435 0.87565 0.00000

_iza_sc_Energy_eV_TO2 = 0.797211

_iza_sc_FrameworkDensity = 23.668977

_iza_sc_avgTD10 = 1119.500

loop_
_iza_sc_CoordinationSequence
1 4 8 18 33 59 94 138 182 248 313 386 458 558 645 738 
1 4 9 19 36 62 98 139 191 261 321 387 475 564 647 749

loop_
_iza_sc_VertexSymbols
3.8_{4}.3.10.6_{2}.12_{4}
3.8_{2}.6_{2}.8.6_{2}.8_{5}

#MMJT_TO_anneal_parms 18 7.965172637 21.309835437 0.345247765 0.134288318 0.031984227 0.015832959 0.818891265 0.062947820 0.054126808 0.332057803 0.174818570 0.107034774 0.076406387 0.049980514 0.341509864 0.034820703 0.118771656 0.875648350 0.797211148
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 15 0
# 0 4 1
# 0 21 1
# 1 14 1
# 1 22 1

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98_2_442406 Dupes Run TOTOPOL

CIF file