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CIF file

# This CIF file was created by TO_anneal version 1.006

data_62_2_5882_bgbmin.cif
# energy = 0.084167
#FD = 22.88 T-atoms/1000 Angstroms^3

_cell_length_a           4.6108
_cell_length_b           15.8993
_cell_length_c           7.1550
_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 0.14823 0.07231 0.13025
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.00000 0.06436 0.33667
O O_12_1 0.07827 0.16393 0.03684
Si Si2 0.47204 0.25000 0.36231
O O_22_1 0.12170 0.25000 0.34195

_iza_sc_Energy_eV_TO2 = 0.084167

_iza_sc_FrameworkDensity = 22.877931

_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 4.610824996 15.899299771 7.154970840 0.148230007 0.072314306 0.130245846 0.472040810 0.362311638 0.000002497 0.064361839 0.336665269 0.078274537 0.163934021 0.036841809 0.121699683 0.341950868 0.084167289
# Graph Descriptor
# 62
# 2
# 0 7 
# 4
# 0 9 0
# 0 15 0
# 0 7 1
# 1 5 1

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62_2_5882 Dupes Run TOTOPOL

CIF file