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CIF file

# This CIF file was created by TO_anneal version 1.009

data_60_2_67191_bgbmin.cif
# energy = 0.844316
#FD = 29.72 T-atoms/1000 Angstroms^3

_cell_length_a           7.6317
_cell_length_b           9.4049
_cell_length_c           5.6254
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_Int_Tables_number 60

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29296 0.33562 0.24980
O O_11_1 0.24991 0.24991 0.49967
O O_11_2 0.50000 0.37218 0.25000
O O_12_1 0.18930 0.48681 0.24988
Si Si2 0.50000 0.06577 0.25000
O O_22_1 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.844316

_iza_sc_FrameworkDensity = 29.720213

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 7.631732546 9.404918941 5.625370426 0.292955747 0.335623967 0.249798532 0.065769129 0.249911409 0.249905952 0.499674642 0.372184166 0.189299044 0.486811819 0.249877112 0.844315817
# Graph Descriptor
# 60
# 2
# 0 2 
# 4
# 0 1 0
# 0 4 0
# 0 19 1
# 1 13 1

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60_2_67191 Dupes Run TOTOPOL

CIF file