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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_5409_bgbmin.cif
# energy = 0.057326
#FD = 17.79 T-atoms/1000 Angstroms^3

_cell_length_a           9.5026
_cell_length_b           21.5979
_cell_length_c           5.2613
_cell_angle_alpha        90.0000
_cell_angle_beta         123.6112
_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 0.11920 0.19257 0.36918
O O_11_1 0.00000 0.19649 1.00000
O O_11_2 0.00000 0.19647 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.22565 0.12691 0.47557
Si Si2 0.11740 0.06291 0.36737
O O_22_1 0.00000 0.06299 1.00000
O O_22_2 0.00000 0.06299 0.50000
O O_22_3 0.23260 0.00000 0.48253

_iza_sc_Energy_eV_TO2 = 0.057326

_iza_sc_FrameworkDensity = 17.791869

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 19 9.502589984 21.597930199 5.261342570 2.157421818 0.119199905 0.192571224 0.369179162 0.117397495 0.062907450 0.367370291 0.196490435 0.196468950 0.225652108 0.126911511 0.475573746 0.062986516 0.062991884 0.232595787 0.482534687 0.057325609
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 16 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 18 1

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12_2_5409 Dupes Run TOTOPOL

CIF file