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CIF file

# This CIF file was created by TO_anneal version 1.006

data_62_2_5861_bgbmin.cif
# energy = 0.047145
#FD = 19.80 T-atoms/1000 Angstroms^3

_cell_length_a           4.8341
_cell_length_b           15.9322
_cell_length_c           7.8693
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09429 0.07008 0.13694
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.41447 0.05864 0.19041
O O_12_1 0.06047 0.16463 0.05430
Si Si2 0.16120 0.25000 0.14879
O O_22_1 0.00000 0.25000 0.32949

_iza_sc_Energy_eV_TO2 = 0.047145

_iza_sc_FrameworkDensity = 19.799374

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 16 4.834128394 15.932197606 7.869296866 0.094285906 0.070081061 0.136937484 0.161197818 0.148788906 0.414469391 0.058638039 0.190410531 0.060466190 0.164631649 0.054295043 0.000002745 0.329494921 0.047145252
# Graph Descriptor
# 62
# 2
# 0 7 
# 4
# 0 9 0
# 0 15 0
# 0 0 1
# 1 5 1

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62_2_5861 Dupes Run TOTOPOL

CIF file