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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_628564_bgbmin.cif
# energy = 0.996340
#FD = 25.60 T-atoms/1000 Angstroms^3

_cell_length_a           8.5774
_cell_length_b           8.5774
_cell_length_c           12.7446
_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 0.10705 0.33511 0.02227
O O_11_1 0.00000 0.50000 0.02726
O O_11_2 0.11597 0.25000 0.12500
O O_11_3 0.29825 0.29825 0.00000
O O_12_1 0.01581 0.79125 0.00000
Si Si2 0.20094 0.79906 0.00000
O O_22_1 0.26799 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.996340

_iza_sc_FrameworkDensity = 25.596053

_iza_sc_avgTD10 = 1183.667

loop_
_iza_sc_CoordinationSequence
1 4 11 23 43 71 103 145 199 259 324 398 481 565 658 765 
1 4 10 21 42 69 100 145 202 263 328 403 484 567 664 771

loop_
_iza_sc_VertexSymbols
4.8.6.6_{2}.6_{3}.6_{3}
4.4.6.6.6_{3}.10

#MMJT_TO_anneal_parms 13 8.577406085 12.744602449 0.107051424 0.335114559 0.022271557 0.799056660 0.027260984 0.115972975 0.298250143 0.015812516 0.791247893 0.000003550 0.267993537 0.996340225
# Graph Descriptor
# 98
# 2
# 0 10 
# 5
# 0 4 0
# 0 13 0
# 0 15 0
# 0 4 1
# 1 14 1

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98_2_628564 Dupes Run TOTOPOL

CIF file