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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_35577_bgbmin.cif
# energy = 0.681102
#FD = 21.00 T-atoms/1000 Angstroms^3

_cell_length_a           15.7632
_cell_length_b           14.2097
_cell_length_c           5.0953
_cell_angle_alpha        90.0000
_cell_angle_beta         149.9564
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20366 0.18526 0.61651
O O_11_1 0.00000 0.15645 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_12_1 0.34424 0.09985 0.00000
Si Si2 0.39452 0.00000 0.00000
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.681102

_iza_sc_FrameworkDensity = 21.000965

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 13 15.763152844 14.209661034 5.095346013 2.617233443 0.203661959 0.185259554 0.616505302 0.394515138 0.000000015 0.156449832 0.344242756 0.099848012 0.000000012 0.681102295
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 16 0
# 0 17 0
# 0 1 1
# 1 6 1
# 1 7 1

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12_2_35577 Dupes Run TOTOPOL

CIF file