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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_49749_bgbmin.cif
# energy = 0.841253
#FD = 30.75 T-atoms/1000 Angstroms^3

_cell_length_a           5.0180
_cell_length_b           5.0180
_cell_length_c           41.3294
_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 0.16313 0.29385 0.03312
O O_11_1 0.00000 1.00000 0.03943
O O_11_2 0.00000 0.50000 0.01436
O O_11_3 0.32104 0.32104 0.00000
O O_12_1 0.24597 0.50339 0.06337
Si Si2 0.32511 0.72065 0.09260
O O_22_1 0.50000 0.50000 0.10868
O O_22_2 0.50000 1.00000 0.08130
O O_22_3 0.12880 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.841253

_iza_sc_FrameworkDensity = 30.749219

_iza_sc_avgTD10 = 1401.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 49 80 122 172 239 318 399 492 598 714 830 956 
1 4 10 22 44 76 116 167 234 310 397 496 596 705 833 974

loop_
_iza_sc_VertexSymbols
4.6.6.8_{4}.6.8_{5}
4.6.4.6.6.10_{6}

#MMJT_TO_anneal_parms 17 5.017973411 41.329407112 0.163126657 0.293851766 0.033124513 0.325114873 0.720652502 0.092599457 0.039431786 0.014358347 0.321039535 0.245972109 0.503387806 0.063365474 0.108678636 0.081296430 0.128804290 0.841252704
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 8 1
# 1 14 1

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98_2_49749 Dupes Run TOTOPOL

CIF file