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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_775885_bgbmin.cif
# energy = 0.994927
#FD = 25.51 T-atoms/1000 Angstroms^3

_cell_length_a           7.6375
_cell_length_b           5.0225
_cell_length_c           16.3487
_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 0.20748 1.00000 0.15925
O O_11_1 0.25000 0.88333 0.25000
O O_11_2 0.00000 1.03275 0.14052
O O_12_1 0.30847 0.85912 0.08811
O O_13_1 0.32034 1.28244 0.14135
Si Si2 0.50000 0.00000 0.09310
O O_22_1 0.50000 1.00000 0.00000
O O_23_1 0.50000 0.72125 0.14415
Si Si3 0.50000 0.42424 0.10368
O O_33_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.994927

_iza_sc_FrameworkDensity = 25.513047

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 21 7.637539266 5.022520759 16.348671407 0.207484330 0.999999912 0.159252839 0.000004103 0.093095833 0.424238968 0.103677280 0.883328382 1.032749877 0.140521828 0.308474997 0.859116297 0.088110989 0.320339484 1.282443479 0.141354386 0.721245136 0.144152881 0.994927302
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 7
# 0 3 0
# 0 21 0
# 0 1 1
# 0 1 2
# 1 6 1
# 1 2 2
# 2 7 2

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53_3_775885 Dupes Run TOTOPOL

CIF file