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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_600495_bgbmin.cif
# energy = 0.736233
#FD = 17.03 T-atoms/1000 Angstroms^3

_cell_length_a           9.9982
_cell_length_b           9.9982
_cell_length_c           14.0985
_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 0.10893 0.61599 0.06721
O O_11_1 0.00000 0.50000 0.08719
O O_11_2 0.05823 0.75000 0.12500
O O_12_1 0.23837 0.61077 0.11889
O O_12_2 0.40189 0.80580 0.03294
Si Si2 0.32281 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.736233

_iza_sc_FrameworkDensity = 17.029331

_iza_sc_avgTD10 = 865.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 33 59 77 107 148 187 224 275 329 391 445 510 
1 4 8 18 32 56 78 108 146 178 234 278 318 384 460 510

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.8_{2}.8_{2}.8_{2}
3.10_{4}.4.4.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 9.998164449 14.098506667 0.108927404 0.615994168 0.067214390 0.322805086 0.087193683 0.058225288 0.238369376 0.610769873 0.118889698 0.401885784 0.805801107 0.032935926 0.736233349
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 4 0
# 0 14 0
# 0 0 1
# 0 22 1

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98_2_600495 Dupes Run TOTOPOL

CIF file