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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_11345_bgbmin.cif
# energy = 0.206337
#FD = 32.07 T-atoms/1000 Angstroms^3

_cell_length_a           5.6932
_cell_length_b           5.6932
_cell_length_c           11.5431
_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 0.25000 0.24999 0.32413
O O_11_1 0.26432 0.50000 0.25001
O O_12_1 0.03357 0.27519 0.41481
O O_12_2 0.46642 0.22481 0.41481
Si Si2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.206337

_iza_sc_FrameworkDensity = 32.073793

_iza_sc_avgTD10 = 1496.333

loop_
_iza_sc_CoordinationSequence
1 4 12 30 56 92 140 192 252 322 400 484 580 682 790 910 
1 4 12 30 52 88 138 192 252 322 396 488 578 680 792 910

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{6}.8_{6}
6.6.6.6.6.6

#MMJT_TO_anneal_parms 15 5.693181925 11.543056097 0.249996505 0.249994023 0.324129556 0.000000246 0.264318375 0.499998163 0.250009667 0.033573555 0.275194531 0.414810754 0.466421099 0.224807569 0.414812459 0.206337206
# Graph Descriptor
# 114
# 2
# 0 3 
# 3
# 0 13 0
# 0 13 1
# 0 17 1

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114_2_11345 Dupes Run TOTOPOL

CIF file