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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_616_bgbmin.cif
# energy = 0.185636
#FD = 25.77 T-atoms/1000 Angstroms^3

_cell_length_a           12.6542
_cell_length_b           8.6559
_cell_length_c           4.5802
_cell_angle_alpha        90.0000
_cell_angle_beta         141.7637
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20328 0.17226 0.53673
O O_11_1 0.00000 0.20328 1.00000
O O_11_2 0.25526 0.00000 0.54115
O O_12_1 0.32721 0.29932 0.63910
O O_12_2 0.25403 0.18478 0.00000
Si Si2 0.32343 0.34039 0.29004
O O_22_1 0.50000 0.35432 0.50000
O O_22_2 0.21527 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.185636

_iza_sc_FrameworkDensity = 25.765271

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

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

#MMJT_TO_anneal_parms 22 12.654230703 8.655883976 4.580187449 2.474243256 0.203283168 0.172264361 0.536728939 0.323428504 0.340388987 0.290042640 0.203283159 0.255259300 0.541149235 0.327206067 0.299318216 0.639103590 0.254031203 0.184781180 0.000000373 0.354323127 0.215273698 0.000000372 0.185635738
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 1 1
# 1 7 1
# 1 24 1

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10_2_616 Dupes Run TOTOPOL

CIF file