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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_408_bgbmin.cif
# energy = 4.313744
#FD = 28.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.9389
_cell_length_b           11.9389
_cell_length_c           11.9389
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.17018 -0.01213 0.10625
O O_11_1 -0.27625 0.00000 0.25000
O O_11_2 -0.23831 0.09370 0.29066
O O_11_3 -0.10678 0.12500 0.35678

_iza_sc_Energy_eV_TO2 = 4.313744

_iza_sc_FrameworkDensity = 28.206363

_iza_sc_avgTD10 = 816.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 68 103 139 177 231 303 371 427 501 605

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.14_{3}

#MMJT_TO_anneal_parms 9 11.938910974 -0.170183689 -0.012128406 0.106252707 -0.276254864 -0.238308488 0.093700762 0.290657457 0.356782261 4.313744314
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 3 0
# 0 25 0
# 0 39 0

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214_1_408 Dupes Run TOTOPOL

CIF file