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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_644_bgbmin.cif
# energy = 0.011126
#FD = 17.83 T-atoms/1000 Angstroms^3

_cell_length_a           7.0353
_cell_length_b           9.0961
_cell_length_c           9.8951
_cell_angle_alpha        90.0000
_cell_angle_beta         134.8958
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23581 0.17054 0.00683
O O_11_1 0.00000 0.18267 1.00000
O O_11_2 0.32031 0.00000 0.02986
O O_12_1 0.12885 0.23550 0.81063
O O_12_2 0.49383 0.26407 0.18679
Si Si2 0.22663 0.33036 0.73025
O O_22_1 0.00000 0.32171 0.50000
O O_22_2 0.27057 0.50000 0.79678

_iza_sc_Energy_eV_TO2 = 0.011126

_iza_sc_FrameworkDensity = 17.834498

_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 22 7.035284289 9.096065607 9.895098529 2.354375053 0.235811032 0.170536369 0.006834571 0.226633885 0.330362793 0.730253671 0.182666936 0.320307378 0.029856291 0.128849448 0.235503146 0.810625322 0.493833901 0.264067585 0.186794477 0.321705996 0.270573461 0.796784418 0.011125750
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 2 1
# 0 7 1
# 1 4 1
# 1 24 1

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10_2_644 Dupes Run TOTOPOL

CIF file