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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1751_bgbmin.cif
# energy = 0.086779
#FD = 19.36 T-atoms/1000 Angstroms^3

_cell_length_a           12.9167
_cell_length_b           5.2562
_cell_length_c           9.1272
_cell_angle_alpha        90.0000
_cell_angle_beta         160.5221
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12506 0.00000 0.00000
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.00000 0.24996 0.24996
Si Si2 0.12483 0.50000 0.49962
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.086779

_iza_sc_FrameworkDensity = 19.358685

_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 11 12.916654682 5.256217359 9.127229221 2.801639259 0.125061555 0.000001031 0.124832583 0.499618911 0.000001380 0.249964028 0.249959550 0.086779158
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 7 0
# 0 3 1
# 1 4 1
# 1 8 1

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10_2_1751 Dupes Run TOTOPOL

CIF file