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CIF file

# This CIF file was created by TO_anneal version 1.007

data_48_1_13_bgbmin.cif
# energy = 1.658684
#FD = 28.84 T-atoms/1000 Angstroms^3

_cell_length_a           9.7991
_cell_length_b           5.3199
_cell_length_c           5.3206
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08670 0.26997 0.26996
O O_11_1 0.00000 0.00000 0.28566
O O_11_2 0.00000 0.28565 1.00000
O O_11_3 0.11557 0.50000 0.50000
O O_11_4 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 1.658684

_iza_sc_FrameworkDensity = 28.843199

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 9 9.799078988 5.319868786 5.320597144 0.086702681 0.269965724 0.269957145 0.285657126 0.285646074 0.115570707 1.658683663
# Graph Descriptor
# 48
# 1
# 0 
# 4
# 0 3 0
# 0 9 0
# 0 16 0
# 0 18 0

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48_1_13 Dupes Run TOTOPOL

CIF file