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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_596846_bgbmin.cif
# energy = 0.156990
#FD = 25.25 T-atoms/1000 Angstroms^3

_cell_length_a           5.3339
_cell_length_b           5.3339
_cell_length_c           33.4079
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16783 0.74390 0.04197
O O_11_1 0.00000 0.50000 0.04664
O O_11_2 0.00000 1.00000 0.03948
O O_11_3 0.31115 0.68885 0.00000
O O_12_1 0.33984 0.74984 0.08357
Si Si2 0.17476 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.12366

_iza_sc_Energy_eV_TO2 = 0.156990

_iza_sc_FrameworkDensity = 25.250971

_iza_sc_avgTD10 = 846.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 53 80 110 144 183 226 274 327 384 446 512 
1 4 8 14 26 48 76 106 140 178 222 270 322 380 442 508

loop_
_iza_sc_VertexSymbols
4.4.4.10_{6}.10_{2}.12_{21}
4.4.4.4.12.12_{21}

#MMJT_TO_anneal_parms 13 5.333865583 33.407888839 0.167829924 0.743896304 0.041968136 0.174764626 0.046643182 0.039476336 0.688847206 0.339839143 0.749838363 0.083571425 0.123661307 0.156989898
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 5 0
# 0 22 0
# 0 0 1
# 1 4 1

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98_2_596846 Dupes Run TOTOPOL

CIF file