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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_38126_bgbmin.cif
# energy = 0.885415
#FD = 27.60 T-atoms/1000 Angstroms^3

_cell_length_a           4.6516
_cell_length_b           10.3303
_cell_length_c           6.1270
_cell_angle_alpha        90.0000
_cell_angle_beta         100.1193
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03492 0.14813 0.00002
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.23602 0.08983 0.83238
O O_12_2 0.75831 0.19256 0.81666
O O_12_3 0.29981 0.24958 0.05418
Si Si2 0.46103 0.12594 0.67131
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.885415

_iza_sc_FrameworkDensity = 27.601935

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

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

#MMJT_TO_anneal_parms 19 4.651567094 10.330269342 6.127009104 1.747412026 0.034918679 0.148130176 0.000016781 0.461029968 0.125942493 0.671311558 0.236018000 0.089834925 0.832383770 0.758310490 0.192556051 0.816657816 0.299814961 0.249578742 0.054177097 0.885415156
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 8 1
# 0 19 1
# 1 13 1

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14_2_38126 Dupes Run TOTOPOL

CIF file