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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_36909_bgbmin.cif
# energy = 0.689470
#FD = 27.39 T-atoms/1000 Angstroms^3

_cell_length_a           8.0001
_cell_length_b           9.5450
_cell_length_c           10.3671
_cell_angle_alpha        90.0000
_cell_angle_beta         158.3457
_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 0.45754 0.10881 0.32929
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.50623 0.18349 0.22150
O O_12_2 0.00007 0.05857 0.74616
O O_12_3 0.33389 0.22424 0.35056
Si Si2 0.41286 0.14525 0.00466
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.689470

_iza_sc_FrameworkDensity = 27.385904

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.000105592 9.545035715 10.367082321 2.763653647 0.457540094 0.108805282 0.329292299 0.412860682 0.145246964 0.004655537 0.506234861 0.183490460 0.221503856 0.000068716 0.058569574 0.746158219 0.333885800 0.224241636 0.350560679 0.689469590
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 4 1
# 0 18 1
# 1 12 1

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14_2_36909 Dupes Run TOTOPOL

CIF file