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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_169221_bgbmin.cif
# energy = 0.147997
#FD = 18.82 T-atoms/1000 Angstroms^3

_cell_length_a           5.3040
_cell_length_b           13.7140
_cell_length_c           17.5323
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.08983
O O_11_1 0.50000 0.50000 0.00000
O O_12_1 0.25281 0.03998 0.12907
O O_13_1 0.50000 0.38088 0.09461
Si Si2 0.50000 0.09609 0.15803
O O_22_1 0.50000 0.10355 0.25000
O O_23_1 0.50000 0.20104 0.12216
Si Si3 0.50000 0.27327 0.05184
O O_33_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.147997

_iza_sc_FrameworkDensity = 18.819256

_iza_sc_avgTD10 = 1042.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 72 95 128 177 225 259 322 401 460 513 597 
1 4 12 26 43 64 101 138 165 215 284 328 372 453 546 611 
1 4 12 23 41 70 97 125 174 224 264 318 397 462 513 594

loop_
_iza_sc_VertexSymbols
5.6.5.6.5_{2}.6
5.6.5.6.6_{2}.8_{2}
5.5.5.5.6.8_{2}

#MMJT_TO_anneal_parms 17 5.304033701 13.713953807 17.532338022 0.000000000 0.089832863 0.096086461 0.158031005 0.273267470 0.051842271 0.252812842 0.039984674 0.129072255 0.380882672 0.094614662 0.103550714 0.201044810 0.122157267 0.147996777
# Graph Descriptor
# 63
# 3
# 11 12 12 
# 6
# 0 9 0
# 0 0 1
# 0 4 2
# 1 6 1
# 1 0 2
# 2 11 2

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63_3_169221 Dupes Run TOTOPOL

CIF file