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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_659_bgbmin.cif
# energy = 4.683055
#FD = 18.24 T-atoms/1000 Angstroms^3

_cell_length_a           13.8074
_cell_length_b           13.8074
_cell_length_c           13.8074
_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 -0.29948 -0.01567 0.15881
O O_11_1 -0.22223 0.00000 0.25000
O O_11_2 -0.20616 0.04384 0.12500
O O_11_3 -0.14998 -0.12500 0.10002
O O_11_4 -0.18975 -0.12500 -0.06025

_iza_sc_Energy_eV_TO2 = 4.683055

_iza_sc_FrameworkDensity = 18.235150

_iza_sc_avgTD10 = 416.000

loop_
_iza_sc_CoordinationSequence
1 4 11 12 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
4.5_{4}.5.5.5.5

#MMJT_TO_anneal_parms 8 13.807359544 -0.299480843 -0.015672212 0.158808656 -0.222229637 0.043839692 0.100017541 -0.060252183 4.683055053
# Graph Descriptor
# 214
# 1
# 0 
# 4
# 0 4 0
# 0 21 0
# 0 33 0
# 0 42 0

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214_1_659 Dupes Run TOTOPOL

CIF file