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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14184_bgbmin.cif
# energy = 0.924003
#FD = 30.98 T-atoms/1000 Angstroms^3

_cell_length_a           6.8551
_cell_length_b           11.3831
_cell_length_c           11.0449
_cell_angle_alpha        90.0000
_cell_angle_beta         17.4321
_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 0.13051 0.12347 0.00021
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.00470 0.25000 0.00529
O O_12_1 0.00049 0.13542 0.21910
O O_12_2 0.00007 0.11460 0.47684
Si Si2 0.29277 0.12443 0.17116
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.59415 0.25000 0.00083

_iza_sc_Energy_eV_TO2 = 0.924003

_iza_sc_FrameworkDensity = 30.984951

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 6.855083176 11.383085062 11.044857932 0.304247716 0.130509736 0.123472623 0.000205015 0.292770128 0.124430856 0.171157773 0.004699486 0.005294590 0.000491366 0.135418178 0.219096818 0.000073143 0.114596670 0.476839188 0.594146758 0.000833187 0.924003210
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 5 1
# 1 12 1
# 1 18 1

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11_2_14184 Dupes Run TOTOPOL

CIF file