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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201711_bgbmin.cif
# energy = 0.700899
#FD = 28.70 T-atoms/1000 Angstroms^3

_cell_length_a           8.5388
_cell_length_b           8.2897
_cell_length_c           10.1273
_cell_angle_alpha        90.0000
_cell_angle_beta         144.3215
_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 0.28083 0.31571 0.34738
O O_11_1 0.03130 0.26148 0.40779
O O_12_1 0.47021 0.25752 0.34725
O O_12_2 0.24269 0.49997 0.37832
Si Si2 0.50000 0.12456 0.25000

_iza_sc_Energy_eV_TO2 = 0.700899

_iza_sc_FrameworkDensity = 28.701640

_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 8.538816114 8.289736192 10.127261920 2.518886224 0.280831915 0.315707219 0.347383789 0.124558179 0.031299556 0.261478397 0.407787380 0.470208284 0.257517715 0.347245612 0.242689796 0.499973794 0.378316266 0.700898840
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 23 0
# 0 0 1
# 0 3 1

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15_2_201711 Dupes Run TOTOPOL

CIF file