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CIF file

# This CIF file was created by TO_anneal version 1.007

data_212_1_39_bgbmin.cif
# energy = 4.901835
#FD = 33.22 T-atoms/1000 Angstroms^3

_cell_length_a           8.9730
_cell_length_b           8.9730
_cell_length_c           8.9730
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 3 2'
_symmetry_Int_Tables_number 212

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33556 0.22219 0.05108
O O_11_1 0.03492 0.14986 -0.11613
O O_11_2 0.27412 0.12500 -0.02412
O O_11_3 0.37500 0.37500 0.12500

_iza_sc_Energy_eV_TO2 = 4.901835

_iza_sc_FrameworkDensity = 33.219345

_iza_sc_avgTD10 = 1358.000

loop_
_iza_sc_CoordinationSequence
1 4 10 25 50 96 114 174 228 288 368 460 506 646 732 828

loop_
_iza_sc_VertexSymbols
3.6.8_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 9 8.973049420 0.335555277 0.222193749 0.051083187 0.034924049 0.149862404 -0.116126519 -0.024122526 0.124999882 4.901834976
# Graph Descriptor
# 212
# 1
# 0 
# 3
# 0 7 0
# 0 26 0
# 0 35 0

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212_1_39 Dupes Run TOTOPOL

CIF file