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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_211693_bgbmin.cif
# energy = 0.286075
#FD = 17.30 T-atoms/1000 Angstroms^3

_cell_length_a           10.4081
_cell_length_b           10.5328
_cell_length_c           10.5434
_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 0.14968 0.14941
O O_11_1 0.00000 0.00000 0.18381
O O_11_2 0.00000 0.18488 1.00000
O O_11_3 0.06832 0.25000 0.25000
O O_12_1 0.15380 0.16511 0.83501
Si Si2 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.286075

_iza_sc_FrameworkDensity = 17.303583

_iza_sc_avgTD10 = 873.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 40 55 80 115 138 183 229 260 328 382 421 515 
1 4 8 20 40 52 82 116 132 184 236 252 322 396 416 500

loop_
_iza_sc_VertexSymbols
3.4.8.9_{4}.8.9_{4}
3.3.9_{4}.9_{4}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 12 10.408064705 10.532760915 10.543425842 0.000000196 0.149677071 0.149410978 0.183809747 0.184877953 0.068320872 0.153798029 0.165105507 0.835006431 0.286074714
# Graph Descriptor
# 22
# 2
# 0 17 
# 4
# 0 3 0
# 0 13 0
# 0 21 0
# 0 7 1

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22_2_211693 Dupes Run TOTOPOL

CIF file