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CIF file

# This CIF file was created by TO_anneal version 1.007

data_24_1_6_bgbmin.cif
# energy = 3.466238
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.1946
_cell_length_b           9.4540
_cell_length_c           4.8870
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 21 21'
_symmetry_Int_Tables_number 24

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18063 0.09156 0.23941
O O_11_1 0.47193 0.01430 0.00577
O O_11_2 0.00000 0.25000 0.16655
O O_11_3 0.25000 0.18470 0.50000

_iza_sc_Energy_eV_TO2 = 3.466238

_iza_sc_FrameworkDensity = 33.333307

_iza_sc_avgTD10 = 1160.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 66 102 144 196 254 322 396 480 570 670 776

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 11 5.194632542 9.454023029 4.886974757 0.180633878 0.091561775 0.239414607 0.471929720 0.014304276 0.005768518 0.166549965 0.184700285 3.466238222
# Graph Descriptor
# 24
# 1
# 0 
# 3
# 0 9 0
# 0 13 0
# 0 20 0

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24_1_6 Dupes Run TOTOPOL

CIF file