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CIF file

# This CIF file was created by TO_anneal version 1.006

data_115_2_106_bgbmin.cif
# energy = 0.251516
#FD = 20.03 T-atoms/1000 Angstroms^3

_cell_length_a           7.3279
_cell_length_b           7.3279
_cell_length_c           7.4371
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20211 0.50000 0.00000
O O_11_1 0.00000 0.50000 0.09409
O O_11_2 0.31336 0.31336 0.00000
O O_12_1 0.50000 0.18174 0.21510
Si Si2 0.50000 0.20947 0.43045
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.31658 0.31658 0.50000

_iza_sc_Energy_eV_TO2 = 0.251516

_iza_sc_FrameworkDensity = 20.031962

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 12 7.327920195 7.437124361 0.202105582 0.000000000 0.209471642 0.430453792 0.094093016 0.313359340 0.181737756 0.215103334 0.499999998 0.316583475 0.251516493
# Graph Descriptor
# 115
# 2
# 10 12 
# 5
# 0 2 0
# 0 7 0
# 0 7 1
# 1 3 1
# 1 8 1

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115_2_106 Dupes Run TOTOPOL

CIF file