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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_469_bgbmin.cif
# energy = 0.012936
#FD = 19.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.2832
_cell_length_b           8.9156
_cell_length_c           8.7916
_cell_angle_alpha        90.0000
_cell_angle_beta         91.1459
_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 0.25795 0.16883 0.10211
O O_11_1 0.00000 0.17919 1.00000
O O_11_2 0.50000 0.21104 1.00000
O O_11_3 0.29053 0.00000 0.16822
O O_12_1 0.24118 0.28619 0.24156
Si Si2 0.24738 0.32065 0.42197
O O_22_1 0.00000 0.24860 0.50000
O O_22_2 0.50000 0.24867 0.50000
O O_22_3 0.24819 0.50000 0.44870

_iza_sc_Energy_eV_TO2 = 0.012936

_iza_sc_FrameworkDensity = 19.322438

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 5.283186553 8.915567121 8.791642228 1.590795888 0.257954556 0.168828536 0.102105064 0.247379376 0.320645084 0.421974626 0.179191047 0.211041509 0.290528887 0.168218097 0.241177997 0.286191013 0.241556112 0.248598776 0.248672786 0.248190468 0.448696332 0.012935729
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 7 1
# 1 24 1

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10_2_469 Dupes Run TOTOPOL

CIF file