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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1623_bgbmin.cif
# energy = 0.849167
#FD = 21.86 T-atoms/1000 Angstroms^3

_cell_length_a           12.8598
_cell_length_b           5.3320
_cell_length_c           5.0208
_cell_angle_alpha        90.0000
_cell_angle_beta         147.8968
_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 0.15958 0.00000 0.61257
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.31417 0.23091 0.00000
Si Si2 0.37292 0.50000 0.00000
O O_22_1 0.50000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.849167

_iza_sc_FrameworkDensity = 21.862774

_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 12.859797258 5.332008314 5.020768270 2.581285316 0.159579076 0.612574212 0.372924436 0.000000066 0.314165529 0.230905299 0.000000070 0.849166831
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 4 0
# 0 1 1
# 1 6 1
# 1 7 1

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10_2_1623 Dupes Run TOTOPOL

CIF file