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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_614_bgbmin.cif
# energy = 0.072055
#FD = 25.00 T-atoms/1000 Angstroms^3

_cell_length_a           8.3739
_cell_length_b           5.4925
_cell_length_c           7.1151
_cell_angle_alpha        90.0000
_cell_angle_beta         102.0652
_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 0.13290 0.25015 0.20075
O O_11_1 0.00000 0.25022 1.00000
O O_11_2 0.11036 0.00000 0.31772
O O_11_3 0.11031 0.50000 0.31804
O O_12_1 0.31422 0.25000 0.15375
Si Si2 0.49849 0.25013 0.72660
O O_22_1 0.50000 0.25069 0.50000
O O_22_2 0.40962 0.00000 0.77694
O O_22_3 0.40998 0.50000 0.77766

_iza_sc_Energy_eV_TO2 = 0.072055

_iza_sc_FrameworkDensity = 24.998412

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 23 8.373884521 5.492505357 7.115099475 1.781373011 0.132903806 0.250152204 0.200753712 0.498488341 0.250129055 0.726603274 0.250215092 0.110361507 0.317720273 0.110314020 0.318042673 0.314220426 0.249998861 0.153750532 0.250692970 0.409624325 0.776944135 0.409982174 0.777664740 0.072054664
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 21 0
# 0 24 0
# 0 7 1
# 1 7 1
# 1 21 1
# 1 24 1

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10_2_614 Dupes Run TOTOPOL

CIF file