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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_11159_bgbmin.cif
# energy = 0.676209
#FD = 19.28 T-atoms/1000 Angstroms^3

_cell_length_a           8.7736
_cell_length_b           8.7736
_cell_length_c           8.0848
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22775 0.00091 0.08126
O O_11_1 0.15318 0.15439 0.00044
O O_12_1 0.32927 0.00023 0.26142
O O_12_2 0.38002 0.00154 0.00000
Si Si2 0.50000 0.00000 0.35341

_iza_sc_Energy_eV_TO2 = 0.676209

_iza_sc_FrameworkDensity = 19.282146

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 15 8.773636353 8.084750474 0.227751921 0.000914839 0.081258277 0.353406297 0.153184112 0.154389735 0.000444546 0.329273752 0.000232745 0.261423728 0.380020823 0.001541536 0.000001480 0.676208992
# Graph Descriptor
# 114
# 2
# 0 3 
# 3
# 0 5 0
# 0 0 1
# 0 18 1

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114_2_11159 Dupes Run TOTOPOL

CIF file