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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_16024_bgbmin.cif
# energy = 0.148794
#FD = 24.55 T-atoms/1000 Angstroms^3

_cell_length_a           8.8213
_cell_length_b           15.4754
_cell_length_c           5.2250
_cell_angle_alpha        90.0000
_cell_angle_beta         27.1794
_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 0.76335 0.08283 0.10555
O O_11_1 0.50000 0.00000 0.50000
O O_12_1 0.51160 0.16092 0.48257
O O_12_2 0.00002 0.09496 0.00076
O O_12_3 0.00012 0.09386 0.49960
Si Si2 0.11559 0.14978 0.07778
O O_22_1 0.00000 0.25000 0.25416

_iza_sc_Energy_eV_TO2 = 0.148794

_iza_sc_FrameworkDensity = 24.553922

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

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 21 8.821323875 15.475387834 5.225019815 0.474370700 0.763351411 0.082827071 0.105552997 0.115588242 0.149783432 0.077775824 0.511601851 0.160922874 0.482568784 0.000021159 0.094958171 0.000764638 0.000115867 0.093864172 0.499603574 0.000004912 0.254164721 0.148793903
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 13 0
# 0 1 1
# 0 3 1
# 0 5 1
# 1 18 1

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11_2_16024 Dupes Run TOTOPOL

CIF file