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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_388_bgbmin.cif
# energy = 0.154565
#FD = 32.98 T-atoms/1000 Angstroms^3

_cell_length_a           9.3699
_cell_length_b           9.1774
_cell_length_c           14.3561
_cell_angle_alpha        90.0000
_cell_angle_beta         168.6668
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.05782 0.00000
O O_11_1 0.79198 0.00002 0.47184
O O_12_1 0.38756 0.01350 0.03843
O O_12_2 0.06560 0.23641 0.03786
Si Si2 0.34329 0.19225 0.00225
O O_22_1 0.96485 0.24997 0.47258

_iza_sc_Energy_eV_TO2 = 0.154565

_iza_sc_FrameworkDensity = 32.976704

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 9.369854451 9.177390169 14.356149642 2.943791689 0.057818539 0.343289770 0.192248735 0.002251311 0.791981872 0.000018580 0.471839776 0.387559605 0.013499902 0.038429705 0.065603474 0.236407270 0.037855083 0.964846927 0.249969566 0.472575228 0.154564919
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 11 0
# 0 14 1
# 0 15 1
# 1 15 1

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9_2_388 Dupes Run TOTOPOL

CIF file