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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_18968_bgbmin.cif
# energy = 0.118330
#FD = 25.79 T-atoms/1000 Angstroms^3

_cell_length_a           8.0585
_cell_length_b           11.5870
_cell_length_c           7.2432
_cell_angle_alpha        90.0000
_cell_angle_beta         159.8824
_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 0.44461 0.00001 0.22028
O O_11_1 0.92226 0.06000 0.62581
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.55860 0.13527 0.84415
Si Si2 0.50168 0.25000 0.65743
O O_22_1 0.96237 0.25000 0.99691

_iza_sc_Energy_eV_TO2 = 0.118330

_iza_sc_FrameworkDensity = 25.793063

_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 17 8.058475861 11.587001399 7.243223582 2.790474726 0.444610020 0.000005934 0.220282398 0.501675090 0.657431030 0.922258621 0.059997398 0.625814951 0.558600524 0.135273186 0.844147027 0.962373614 0.996911727 0.118330407
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 13 0
# 0 13 1
# 1 4 1

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11_2_18968 Dupes Run TOTOPOL

CIF file