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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20027_bgbmin.cif
# energy = 0.343815
#FD = 22.67 T-atoms/1000 Angstroms^3

_cell_length_a           7.0287
_cell_length_b           5.4560
_cell_length_c           9.1056
_cell_angle_alpha        90.0000
_cell_angle_beta         30.3527
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12279 0.25000 0.00000
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.20904 0.25000 0.11696
O O_12_2 0.55882 0.25000 0.65160
Si Si2 0.00000 0.25000 0.40730
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.343815

_iza_sc_FrameworkDensity = 22.669084

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 12 7.028681202 5.456006563 9.105630994 0.529753783 0.122794959 0.000000007 0.000000015 0.407304371 0.209036466 0.116958699 0.558820905 0.651604663 0.343814529
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 0 1
# 0 5 1
# 1 10 1

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11_2_20027 Dupes Run TOTOPOL

CIF file