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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_48883_bgbmin.cif
# energy = 0.247776
#FD = 20.44 T-atoms/1000 Angstroms^3

_cell_length_a           15.3300
_cell_length_b           10.3847
_cell_length_c           9.8351
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.13727 0.33788
O O_11_1 0.00000 0.00000 0.26605
O O_11_2 0.00000 0.13995 0.50000
O O_11_3 0.04849 0.25000 0.25000
O O_12_1 0.10417 0.15726 0.66210
Si Si2 0.20154 0.11800 0.61349
O O_22_1 0.25000 0.25000 0.55787
O O_22_2 0.25000 0.06702 0.75000
O O_22_3 0.19931 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.247776

_iza_sc_FrameworkDensity = 20.437765

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 15.330012090 10.384739992 9.835092360 0.000000024 0.137274909 0.337878382 0.201537515 0.117996328 0.613487417 0.266050489 0.139949298 0.048490913 0.104170323 0.157261459 0.662104218 0.557868224 0.067021652 0.199305361 0.247776117
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 14 0
# 0 21 0
# 0 14 1
# 1 10 1
# 1 17 1
# 1 19 1

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22_2_48883 Dupes Run TOTOPOL

CIF file