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CIF file

# This CIF file was created by TO_anneal version 1.007

data_212_1_74_bgbmin.cif
# energy = 4.510129
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9628
_cell_length_b           8.9628
_cell_length_c           8.9628
_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 0.28135 0.27247 -0.05956
O O_11_1 0.14216 0.17485 -0.13446
O O_11_2 0.27097 0.12500 -0.02097
O O_11_3 0.12500 0.36922 -0.11922

_iza_sc_Energy_eV_TO2 = 4.510129

_iza_sc_FrameworkDensity = 33.333312

_iza_sc_avgTD10 = 1053.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 57 90 135 182 238 290 365 436 510 599 693

loop_
_iza_sc_VertexSymbols
3.9_{4}.4.9_{4}.4.11_{5}

#MMJT_TO_anneal_parms 9 8.962811425 0.281350363 0.272469551 -0.059560951 0.142155840 0.174847599 -0.134459014 -0.020966856 -0.119223097 4.510128739
# Graph Descriptor
# 212
# 1
# 0 
# 3
# 0 9 0
# 0 26 0
# 0 36 0

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212_1_74 Dupes Run TOTOPOL

CIF file