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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_380947_bgbmin.cif
# energy = 0.651915
#FD = 26.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.5144
_cell_length_b           5.5144
_cell_length_c           39.8064
_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 0.34150 0.25245 0.03616
O O_11_1 0.50000 1.00000 0.04556
O O_11_2 0.50000 0.50000 0.03108
O O_11_3 0.20497 0.20497 0.00000
O O_12_1 0.14968 0.34018 0.06708
Si Si2 0.23874 0.47939 0.10369
O O_22_1 0.50000 0.50000 0.09363
O O_22_2 0.27774 0.25000 0.12500
O O_22_3 0.17211 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.651915

_iza_sc_FrameworkDensity = 26.436100

_iza_sc_avgTD10 = 1080.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 60 95 143 197 254 315 386 464 544 632 729 
1 4 9 15 26 50 85 127 176 234 298 363 434 517 607 699

loop_
_iza_sc_VertexSymbols
4.6_{4}.4.10_{6}.6.12_{2}
4.6.4.6_{2}.4.6_{3}

#MMJT_TO_anneal_parms 17 5.514418085 39.806429107 0.341500136 0.252451493 0.036162392 0.238740811 0.479388823 0.103685505 0.045561899 0.031078982 0.204967701 0.149677516 0.340176900 0.067077200 0.093631779 0.277736504 0.172107838 0.651914853
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 6 0
# 0 7 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 13 1
# 1 14 1

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98_2_380947 Dupes Run TOTOPOL

CIF file