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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_37005_bgbmin.cif
# energy = 0.402486
#FD = 26.50 T-atoms/1000 Angstroms^3

_cell_length_a           4.3655
_cell_length_b           9.2855
_cell_length_c           7.7210
_cell_angle_alpha        90.0000
_cell_angle_beta         74.7072
_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 0.22265 0.11521 0.08152
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.46052 0.05095 0.18309
O O_12_2 0.00000 0.16711 0.26570
O O_12_3 0.39347 0.25000 0.45073
Si Si2 0.60670 0.11989 0.34459
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.402486

_iza_sc_FrameworkDensity = 26.499040

_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 4.365539545 9.285501506 7.720998719 1.303887179 0.222649297 0.115211187 0.081520178 0.606699819 0.119894785 0.344588414 0.460515689 0.050954427 0.183092386 0.000001607 0.167107096 0.265696237 0.393465879 0.249999684 0.450733419 0.402486130
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 6 1
# 0 19 1
# 1 13 1

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14_2_37005 Dupes Run TOTOPOL

CIF file