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CIF file

# This CIF file was created by TO_anneal version 1.007

data_116_1_27_bgbmin.cif
# energy = 4.920028
#FD = 31.15 T-atoms/1000 Angstroms^3

_cell_length_a           5.1179
_cell_length_b           5.1179
_cell_length_c           9.8055
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16454 0.14960 0.13518
O O_11_1 0.50000 1.00000 0.13185
O O_11_2 0.24706 0.00000 0.00000
O O_11_3 0.14763 0.85237 0.25000

_iza_sc_Energy_eV_TO2 = 4.920028

_iza_sc_FrameworkDensity = 31.149074

_iza_sc_avgTD10 = 1086.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 70 100 139 181 228 283 341 406 479 553 637

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.8

#MMJT_TO_anneal_parms 10 5.117858925 9.805465702 0.164540725 0.149602999 0.135175467 0.131849607 0.247060602 0.000000072 0.000000061 0.852370924 4.920028299
# Graph Descriptor
# 116
# 1
# 0 
# 3
# 0 6 0
# 0 9 0
# 0 21 0

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116_1_27 Dupes Run TOTOPOL

CIF file