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CIF file

# This CIF file was created by TO_anneal version 1.009

data_102_2_695_bgbmin.cif
# energy = 0.953594
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           11.1193
_cell_length_b           11.1193
_cell_length_c           5.2495
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 n m'
_symmetry_Int_Tables_number 102

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08416 0.39876 0.00000
O O_11_1 0.10730 0.49999 0.22935
O O_12_1 0.22972 0.39326 0.94613
O O_12_2 0.21308 0.49999 0.58262
Si Si2 0.31570 0.48631 0.77685
O O_22_1 0.11696 0.11696 0.37896
O O_22_2 0.41368 0.41368 0.61754

_iza_sc_Energy_eV_TO2 = 0.953594

_iza_sc_FrameworkDensity = 24.652066

_iza_sc_avgTD10 = 1151.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 46 73 106 147 194 244 302 367 436 515 600 686 
1 4 11 25 44 70 108 151 193 240 300 370 439 511 598 692

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{3}.6_{3}
4.6_{5}.6.6.8_{3}.8_{3}

#MMJT_TO_anneal_parms 20 11.119260724 5.249462439 0.084158037 0.398763528 0.315704797 0.486312954 0.776845860 0.107298627 0.499993053 0.229349879 0.229720061 0.393264995 0.946134771 0.213081070 0.499991111 0.582624043 0.116964122 0.378964561 0.413677916 0.617538700 0.953594370
# Graph Descriptor
# 102
# 2
# 0 0 
# 5
# 0 12 0
# 0 2 1
# 0 19 1
# 1 31 1
# 1 34 1

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102_2_695 Dupes Run TOTOPOL

CIF file