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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_140758_bgbmin.cif
# energy = 0.095888
#FD = 26.36 T-atoms/1000 Angstroms^3

_cell_length_a           5.1141
_cell_length_b           7.7598
_cell_length_c           17.4013
_cell_angle_alpha        90.0000
_cell_angle_beta         118.5020
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18340 0.29476 0.34663
O O_11_1 0.00000 0.20699 0.25000
O O_12_1 0.00016 0.27946 0.09836
O O_12_2 0.49999 0.19749 0.40526
O O_12_3 0.26877 0.00000 0.16599
Si Si2 0.18829 0.12456 0.08556
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.095888

_iza_sc_FrameworkDensity = 26.364785

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592 
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592

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

#MMJT_TO_anneal_parms 20 5.114148157 7.759797581 17.401310192 2.068250795 0.183401567 0.294757190 0.346633867 0.188288575 0.124557975 0.085561662 0.206989523 0.000156205 0.279460167 0.098358157 0.499985729 0.197487907 0.405255660 0.268774478 0.000004194 0.165993069 0.095888331
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 5 1
# 0 6 1
# 0 7 1
# 1 9 1

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15_2_140758 Dupes Run TOTOPOL

CIF file