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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70_1_165_bgbmin.cif
# energy = 2.195968
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           20.3245
_cell_length_b           10.5313
_cell_length_c           4.4851
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05094 0.09647 0.24730
O O_11_1 0.00000 0.14783 0.50000
O O_11_2 0.08076 0.00000 0.50000
O O_11_3 0.05858 0.25000 0.25000
O O_11_4 0.12500 0.12500 0.12500

_iza_sc_Energy_eV_TO2 = 2.195968

_iza_sc_FrameworkDensity = 33.333303

_iza_sc_avgTD10 = 1478.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 54 89 135 188 250 320 399 486 582 686 799 920

loop_
_iza_sc_VertexSymbols
4.6.6.8.6.8_{7}

#MMJT_TO_anneal_parms 9 20.324546897 10.531315913 4.485058491 0.050937216 0.096466721 0.247302867 0.147829476 0.080761327 0.058582179 2.195968159
# Graph Descriptor
# 70
# 1
# 0 
# 4
# 0 9 0
# 0 12 0
# 0 14 0
# 0 16 0

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70_1_165 Dupes Run TOTOPOL

CIF file