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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_44208_bgbmin.cif
# energy = 0.604231
#FD = 27.62 T-atoms/1000 Angstroms^3

_cell_length_a           5.4142
_cell_length_b           12.5838
_cell_length_c           11.7273
_cell_angle_alpha        90.0000
_cell_angle_beta         21.2514
_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 0.69334 0.00479 0.27923
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.98201 0.12573 0.14890
O O_12_2 0.69978 0.08005 0.02604
Si Si2 0.12688 0.16210 0.21718
O O_22_1 0.61590 0.25000 0.00009

_iza_sc_Energy_eV_TO2 = 0.604231

_iza_sc_FrameworkDensity = 27.623680

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 5.414245658 12.583752918 11.727344277 0.370906525 0.693340849 0.004785365 0.279226167 0.126882210 0.162098929 0.217179353 0.982010200 0.125727911 0.148899204 0.699780314 0.080054164 0.026044637 0.615895286 0.249995146 0.000093918 0.604231061
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 13 0
# 0 3 1
# 0 15 1
# 1 21 1

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14_2_44208 Dupes Run TOTOPOL

CIF file