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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_20065_bgbmin.cif
# energy = 0.219088
#FD = 9.97 T-atoms/1000 Angstroms^3

_cell_length_a           20.8425
_cell_length_b           5.3851
_cell_length_c           18.4184
_cell_angle_alpha        90.0000
_cell_angle_beta         168.8131
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29901 0.25000 0.25391
O O_12_1 0.32524 0.25000 0.37147
O O_12_2 0.68681 0.25000 0.65387
O O_12_3 0.09137 0.00283 0.00003
Si Si2 0.00008 0.25000 0.05759

_iza_sc_Energy_eV_TO2 = 0.219088

_iza_sc_FrameworkDensity = 9.973356

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 15 20.842457518 5.385128891 18.418362761 2.946345153 0.299014020 0.253909794 0.000083836 0.057589157 0.325243969 0.371466483 0.686808038 0.653870214 0.091370351 0.002830637 0.000026746 0.219088336
# Graph Descriptor
# 11
# 2
# 10 10 
# 3
# 0 0 1
# 0 4 1
# 0 9 1

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11_2_20065 Dupes Run TOTOPOL

CIF file