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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1174_bgbmin.cif
# energy = 3.281541
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4641
_cell_length_b           5.4641
_cell_length_c           8.0385
_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 0.22992 0.21971 0.40952
O O_11_1 0.50000 0.21830 0.50000
O O_11_2 0.50000 0.23494 1.00000
O O_11_3 0.22854 0.22854 0.62500
O O_11_4 0.09306 0.09306 0.12500

_iza_sc_Energy_eV_TO2 = 3.281541

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1261.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 81 116 161 212 266 332 404 480 567 658 753

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{4}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 5.464102203 8.038474244 0.229922588 0.219714901 0.409519542 0.218295383 0.234939682 0.228544884 0.093058172 3.281541238
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 21 0
# 0 25 0
# 0 28 0
# 0 29 0

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95a_1_1174 Dupes Run TOTOPOL

CIF file