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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_140762_bgbmin.cif
# energy = 0.010375
#FD = 22.46 T-atoms/1000 Angstroms^3

_cell_length_a           4.8939
_cell_length_b           8.4988
_cell_length_c           17.7688
_cell_angle_alpha        90.0000
_cell_angle_beta         105.4658
_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 0.05804 0.40792 0.34365
O O_11_1 0.00000 0.39408 0.25000
O O_12_1 0.23759 0.38583 0.13268
O O_12_2 0.27959 0.27157 0.38495
O O_12_3 0.30784 0.07860 0.12746
Si Si2 0.37965 0.24607 0.09367
O O_22_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.010375

_iza_sc_FrameworkDensity = 22.463116

_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 4.893887670 8.498764631 17.768786142 1.840724705 0.058040270 0.407924780 0.343649922 0.379654021 0.246074423 0.093666605 0.394078742 0.237590239 0.385833835 0.132675453 0.279591925 0.271570880 0.384954366 0.307842397 0.078597661 0.127456538 0.010374655
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 5 1
# 0 6 1
# 0 7 1
# 1 17 1

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15_2_140762 Dupes Run TOTOPOL

CIF file