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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_46693_bgbmin.cif
# energy = 0.681071
#FD = 26.95 T-atoms/1000 Angstroms^3

_cell_length_a           17.5884
_cell_length_b           8.2912
_cell_length_c           8.9469
_cell_angle_alpha        90.0000
_cell_angle_beta         166.8506
_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 0.00002 0.11405 0.64687
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.64890 0.00812 0.99945
O O_12_2 0.08729 0.08690 0.98712
O O_12_3 0.83335 0.20996 0.80664
Si Si2 0.64211 0.03611 0.43763
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.681071

_iza_sc_FrameworkDensity = 26.953047

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

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 17.588398986 8.291220793 8.946887214 2.912091689 0.000018994 0.114045065 0.646873993 0.642114315 0.036107530 0.437634956 0.648897917 0.008117184 0.999447046 0.087290773 0.086903573 0.987120510 0.833352741 0.209960932 0.806644197 0.681071047
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 9 1
# 0 14 1
# 0 23 1
# 1 12 1

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14_2_46693 Dupes Run TOTOPOL

CIF file