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CIF file

# This CIF file was created by TO_anneal version 1.006

data_121_2_10797_bgbmin.cif
# energy = 0.000289
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           8.5539
_cell_length_b           8.5539
_cell_length_c           8.5538
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.25000
O O_12_1 0.14059 0.43530 0.35940
Si Si2 0.24999 0.50000 0.50000
O O_22_1 0.14059 0.14059 0.06468

_iza_sc_Energy_eV_TO2 = 0.000289

_iza_sc_FrameworkDensity = 19.173165

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 8 8.553916686 8.553766625 0.249989434 0.140593042 0.435304337 0.359401938 0.140591022 0.064679395 0.000289292
# Graph Descriptor
# 121
# 2
# 8 12 
# 2
# 0 0 1
# 1 13 1

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121_2_10797 Dupes Run TOTOPOL

CIF file