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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201706_bgbmin.cif
# energy = 0.931349
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           13.4144
_cell_length_b           6.9701
_cell_length_c           5.9908
_cell_angle_alpha        90.0000
_cell_angle_beta         139.9588
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34966 0.10581 0.37773
O O_11_1 0.11909 0.49893 0.31537
O O_12_1 0.05300 0.18718 0.47800
O O_12_2 0.16290 0.12052 0.05603
Si Si2 0.50000 0.49995 0.25000

_iza_sc_Energy_eV_TO2 = 0.931349

_iza_sc_FrameworkDensity = 33.299956

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

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

#MMJT_TO_anneal_parms 17 13.414381271 6.970127022 5.990832547 2.442742511 0.349661206 0.105806411 0.377727941 0.499947910 0.119088588 0.498933840 0.315373321 0.053003958 0.187177337 0.477996156 0.162901970 0.120518180 0.056033771 0.931349486
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 19 0
# 0 16 1
# 0 17 1

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15_2_201706 Dupes Run TOTOPOL

CIF file