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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_573109_bgbmin.cif
# energy = 0.761160
#FD = 30.84 T-atoms/1000 Angstroms^3

_cell_length_a           5.3525
_cell_length_b           5.3525
_cell_length_c           27.1665
_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 0.03303 0.78129 0.04878
O O_11_1 0.00000 0.50000 0.06844
O O_11_2 0.00000 1.00000 0.08819
O O_11_3 0.16020 0.16020 0.00000
O O_12_1 0.33438 0.83045 0.05224
Si Si2 0.50000 1.00000 0.09131
O O_22_1 0.38820 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.761160

_iza_sc_FrameworkDensity = 30.836746

_iza_sc_avgTD10 = 1467.333

loop_
_iza_sc_CoordinationSequence
1 4 11 28 51 90 131 183 241 323 390 467 569 685 772 892 
1 4 12 28 56 93 132 202 250 316 402 501 570 666 794 930

loop_
_iza_sc_VertexSymbols
4.6.6.7_{2}.6.7_{2}
6.6.6.6.6_{2}.7_{4}

#MMJT_TO_anneal_parms 13 5.352475821 27.166473950 0.033028310 0.781294007 0.048783215 0.091314034 0.068440023 0.088194311 0.160202779 0.334377978 0.830454323 0.052244617 0.388199105 0.761160269
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 5 0
# 0 18 0
# 0 0 1
# 1 11 1

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98_2_573109 Dupes Run TOTOPOL

CIF file