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CIF file

# This CIF file was created by TO_anneal version 1.009

data_57_2_5141_bgbmin.cif
# energy = 0.023695
#FD = 19.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.9844
_cell_length_b           8.9569
_cell_length_c           9.1616
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11329 0.40506 0.08517
O O_11_1 0.14087 0.25000 0.00000
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 0.06305 0.36990 0.25000
O O_12_1 0.24992 0.50004 0.09123
Si Si2 0.38667 0.59490 0.08513
O O_22_1 0.35924 0.75000 0.00000
O O_22_2 0.50000 0.00000 0.00000
O O_22_3 0.43691 0.62999 0.25000

_iza_sc_Energy_eV_TO2 = 0.023695

_iza_sc_FrameworkDensity = 19.528535

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 18 9.984382845 8.956924642 9.161575624 0.113292871 0.405060013 0.085167898 0.386669386 0.594900370 0.085134182 0.140866374 0.063050583 0.369904992 0.249920144 0.500037083 0.091231304 0.359237927 0.436912019 0.629994857 0.023694715
# Graph Descriptor
# 57
# 2
# 0 0 
# 7
# 0 7 0
# 0 10 0
# 0 15 0
# 0 0 1
# 1 8 1
# 1 13 1
# 1 15 1

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57_2_5141 Dupes Run TOTOPOL

CIF file