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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_140761_bgbmin.cif
# energy = 0.953858
#FD = 30.96 T-atoms/1000 Angstroms^3

_cell_length_a           5.5772
_cell_length_b           5.8076
_cell_length_c           15.9776
_cell_angle_alpha        90.0000
_cell_angle_beta         93.0747
_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 0.00472 0.36947 0.34021
O O_11_1 0.00000 0.49989 0.25000
O O_12_1 0.25748 0.27936 0.13943
O O_12_2 0.25961 0.25241 0.35939
O O_12_3 0.04060 0.49999 0.42502
Si Si2 0.49169 0.28372 0.08200
O O_22_1 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.953858

_iza_sc_FrameworkDensity = 30.961210

_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 5.577239695 5.807609607 15.977578761 1.624459946 0.004722165 0.369468544 0.340213720 0.491693008 0.283724791 0.082002904 0.499888807 0.257476768 0.279355743 0.139426639 0.259610492 0.252410708 0.359389542 0.040603456 0.499992763 0.425015092 0.953857577
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 5 1
# 0 6 1
# 0 7 1
# 1 15 1

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15_2_140761 Dupes Run TOTOPOL

CIF file