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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_48405_bgbmin.cif
# energy = 0.026750
#FD = 22.71 T-atoms/1000 Angstroms^3

_cell_length_a           19.8857
_cell_length_b           8.0056
_cell_length_c           9.1485
_cell_angle_alpha        90.0000
_cell_angle_beta         166.0051
_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 0.15451 0.03345 0.61399
O O_12_1 0.23593 0.12462 0.93712
O O_12_2 0.17385 0.01880 0.07721
O O_12_3 0.66201 0.13576 0.01711
O O_12_4 0.22497 0.15797 0.62775
Si Si2 0.32691 0.15615 0.29633

_iza_sc_Energy_eV_TO2 = 0.026750

_iza_sc_FrameworkDensity = 22.713659

_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 22 19.885702299 8.005598048 9.148477814 2.897336007 0.154505407 0.033449462 0.613988663 0.326911756 0.156154145 0.296329590 0.235925487 0.124618793 0.937116769 0.173850564 0.018804976 0.077210692 0.662008389 0.135759295 0.017105120 0.224969612 0.157965740 0.627750917 0.026750436
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 1 1
# 0 9 1
# 0 14 1
# 0 18 1

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14_2_48405 Dupes Run TOTOPOL

CIF file