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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_36040_bgbmin.cif
# energy = 0.055672
#FD = 21.73 T-atoms/1000 Angstroms^3

_cell_length_a           13.3039
_cell_length_b           8.3387
_cell_length_c           23.2958
_cell_angle_alpha        90.0000
_cell_angle_beta         171.8110
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50177 0.15740 0.29079
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.00048 0.18654 0.51693
O O_12_1 0.01414 0.13664 0.63501
Si Si2 0.56874 0.15921 0.00034
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.35633 0.18537 0.41911

_iza_sc_Energy_eV_TO2 = 0.055672

_iza_sc_FrameworkDensity = 21.732378

_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 19 13.303894230 8.338686939 23.295757276 2.998667371 0.501770362 0.157399795 0.290785747 0.568743202 0.159206531 0.000337217 0.000478546 0.186535509 0.516932180 0.014135707 0.136637542 0.635010903 0.356326108 0.185374437 0.419113500 0.055672455
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 20 0
# 0 4 1
# 1 12 1
# 1 20 1

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14_2_36040 Dupes Run TOTOPOL

CIF file