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CIF file

# This CIF file was created by TO_anneal version 1.007

data_230_1_11_bgbmin.cif
# energy = 0.100189
#FD = 10.65 T-atoms/1000 Angstroms^3

_cell_length_a           20.8123
_cell_length_b           20.8123
_cell_length_c           20.8123
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I a -3 d'
_symmetry_Int_Tables_number 230

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.07777 -0.06352 0.23314
O O_11_1 -0.03485 0.00000 0.25000
O O_11_2 -0.03296 -0.12500 0.21704
O O_11_3 -0.12500 -0.04448 0.17340

_iza_sc_Energy_eV_TO2 = 0.100189

_iza_sc_FrameworkDensity = 10.649099

_iza_sc_avgTD10 = 553.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 18 36 49 68 88 124 147 180 218 260 284 324

loop_
_iza_sc_VertexSymbols
3.12.3.12_{2}.3.12_{2}

#MMJT_TO_anneal_parms 9 20.812270392 -0.077767661 -0.063515906 0.233140774 -0.034848469 0.217037555 -0.124996129 -0.044479920 0.173400007 0.100188518
# Graph Descriptor
# 230
# 1
# 0 
# 3
# 0 1 0
# 0 9 0
# 0 17 0

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230_1_11 Dupes Run TOTOPOL

CIF file