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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_43421_bgbmin.cif
# energy = 0.948470
#FD = 28.12 T-atoms/1000 Angstroms^3

_cell_length_a           4.6519
_cell_length_b           11.7719
_cell_length_c           5.5413
_cell_angle_alpha        90.0000
_cell_angle_beta         69.6490
_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 0.34820 0.00000 0.30346
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.83724 0.09686 0.79163
O O_12_2 0.45084 0.09710 0.61242
Si Si2 0.14383 0.17546 0.71128
O O_22_1 0.14367 0.24362 0.97010

_iza_sc_Energy_eV_TO2 = 0.948470

_iza_sc_FrameworkDensity = 28.118465

_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 4.651928075 11.771863395 5.541302646 1.215604889 0.348201570 0.000000340 0.303456999 0.143829442 0.175461671 0.711282501 0.837243538 0.096855454 0.791630052 0.450842411 0.097102503 0.612419262 0.143674174 0.243620600 0.970100514 0.948470388
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 12 0
# 0 10 1
# 0 13 1
# 1 18 1

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14_2_43421 Dupes Run TOTOPOL

CIF file