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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_41292_bgbmin.cif
# energy = 0.135386
#FD = 24.29 T-atoms/1000 Angstroms^3

_cell_length_a           9.6903
_cell_length_b           8.1134
_cell_length_c           12.6383
_cell_angle_alpha        90.0000
_cell_angle_beta         160.6452
_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 0.18256 0.09245 0.02517
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.00743 0.00001 0.79715
O O_12_2 0.69335 0.08605 0.38885
O O_12_3 0.99998 0.22269 0.37633
Si Si2 0.96680 0.03523 0.30914
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.135386

_iza_sc_FrameworkDensity = 24.293240

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

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 9.690294171 8.113402561 12.638341042 2.803787832 0.182563099 0.092453923 0.025170432 0.966801725 0.035226716 0.309144889 0.007430578 0.000011069 0.797152783 0.693345895 0.086051305 0.388846403 0.999977901 0.222689534 0.376327324 0.135385502
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 12 1
# 0 16 1
# 0 23 1
# 1 12 1

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14_2_41292 Dupes Run TOTOPOL

CIF file