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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1152_bgbmin.cif
# energy = 1.662830
#FD = 24.42 T-atoms/1000 Angstroms^3

_cell_length_a           5.8834
_cell_length_b           5.8834
_cell_length_c           9.4645
_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 0.44801 0.22200 0.66283
O O_11_1 0.50000 0.11273 0.50000
O O_11_2 0.50000 0.00000 0.75000
O O_11_3 0.50000 0.50000 0.50000
O O_11_4 0.18843 0.18843 0.62500

_iza_sc_Energy_eV_TO2 = 1.662830

_iza_sc_FrameworkDensity = 24.419063

_iza_sc_avgTD10 = 1168.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 67 104 146 198 255 322 392 472 557 652 750

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8

#MMJT_TO_anneal_parms 9 5.883442662 9.464505841 0.448008280 0.222000278 0.662834550 0.112727205 0.499999941 0.499999993 0.188428923 1.662829907
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 21 0
# 0 24 0
# 0 26 0
# 0 28 0

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95a_1_1152 Dupes Run TOTOPOL

CIF file