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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_720558_bgbmin.cif
# energy = 0.837293
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           21.4506
_cell_length_b           13.7896
_cell_length_c           4.8683
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03986 0.09961 0.26797
O O_11_1 0.00000 0.00000 0.26272
O O_11_2 0.00000 0.14897 1.00000
O O_12_1 0.05754 0.17203 0.55720
O O_12_2 0.10802 0.04789 0.26242
Si Si2 0.09759 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.837293

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1592.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 94 150 203 273 352 431 534 634 744 882 1000 
1 4 10 23 50 90 148 216 268 349 444 514 638 770 854 1007

loop_
_iza_sc_VertexSymbols
4.4.6.8_{2}.8_{2}.8_{2}
4.4.6.12_{30}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 15 21.450561252 13.789571423 4.868252777 0.039856013 0.099606953 0.267968448 0.097586508 0.262716573 0.148970989 0.057544727 0.172032027 0.557197336 0.108018370 0.047889797 0.262424135 0.837292910
# Graph Descriptor
# 70
# 2
# 0 9 
# 4
# 0 3 0
# 0 8 0
# 0 0 1
# 0 17 1

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70_2_720558 Dupes Run TOTOPOL

CIF file