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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_29029_bgbmin.cif
# energy = 0.828889
#FD = 16.35 T-atoms/1000 Angstroms^3

_cell_length_a           10.5069
_cell_length_b           10.5069
_cell_length_c           8.8652
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09656 0.41643 0.14806
O O_11_1 0.00000 0.50000 0.06432
O O_11_2 0.00000 0.31694 0.25000
O O_11_3 0.18593 0.50000 0.25000
O O_12_1 0.41003 0.18185 0.49766
Si Si2 0.49999 0.30289 0.06865
O O_22_1 0.38355 0.37945 0.00000
O O_22_2 0.50000 0.31098 0.25000

_iza_sc_Energy_eV_TO2 = 0.828889

_iza_sc_FrameworkDensity = 16.348549

_iza_sc_avgTD10 = 722.500

loop_
_iza_sc_CoordinationSequence
1 4 6 15 30 44 52 96 120 152 185 224 253 347 358 444 
1 4 11 19 27 45 70 101 127 152 183 234 284 338 373 421

loop_
_iza_sc_VertexSymbols
3.6_{2}.3.8.3.16_{2}
4.8.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 18 10.506911006 8.865243101 0.096559591 0.416432113 0.148064581 0.499993703 0.302885488 0.068646551 0.064317166 0.316937140 0.185932249 0.410031086 0.181853223 0.497655261 0.383545384 0.379454952 0.000004448 0.310978905 0.828888592
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 13 0
# 0 16 0
# 0 7 1
# 1 7 1
# 1 14 1

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112_2_29029 Dupes Run TOTOPOL

CIF file