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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_296_bgbmin.cif
# energy = 1.265996
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.9736
_cell_length_b           4.9736
_cell_length_c           9.7023
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25556 0.25556 0.85112
O O_11_1 0.44767 0.24898 0.24679
O O_11_2 0.50000 0.11473 0.50000
O O_11_3 0.03189 0.03189 0.62500

_iza_sc_Energy_eV_TO2 = 1.265996

_iza_sc_FrameworkDensity = 33.333183

_iza_sc_avgTD10 = 1085.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{7}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 4.973572317 9.702336392 0.255564743 0.255564431 0.851120975 0.447668383 0.248978488 0.246792645 0.114728251 0.031890140 1.265996482
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 12 0
# 0 26 0
# 0 30 0

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95a_1_296 Dupes Run TOTOPOL

CIF file