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CIF file

# This CIF file was created by TO_anneal version 1.009

data_53_2_319_bgbmin.cif
# energy = 0.057326
#FD = 17.79 T-atoms/1000 Angstroms^3

_cell_length_a           21.5983
_cell_length_b           5.2614
_cell_length_c           7.9137
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19257 0.25000 0.11921
O O_11_1 0.25000 0.25000 0.25000
O O_11_2 0.19647 1.00000 0.00000
O O_11_3 0.19647 0.50000 0.00000
O O_12_1 0.12691 0.25000 0.22566
Si Si2 0.06291 0.25000 0.11740
O O_22_1 0.06298 1.00000 0.00000
O O_22_2 0.06299 0.50000 0.00000
O O_22_3 0.00000 0.25000 0.23261

_iza_sc_Energy_eV_TO2 = 0.057326

_iza_sc_FrameworkDensity = 17.791769

_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 21.598252792 5.261383729 7.913748771 0.192566798 0.249996120 0.119205884 0.062906855 0.249995934 0.117397451 0.249997958 0.196471517 0.196469865 0.126908924 0.250000141 0.225663962 0.062981597 0.062987032 0.250001114 0.232605989 0.057325599
# Graph Descriptor
# 53
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 7 0
# 0 0 1
# 1 6 1
# 1 7 1
# 1 21 1

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53_2_319 Dupes Run TOTOPOL

CIF file