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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_601280_bgbmin.cif
# energy = 0.949429
#FD = 17.92 T-atoms/1000 Angstroms^3

_cell_length_a           6.6080
_cell_length_b           6.6080
_cell_length_c           30.6737
_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 0.00000 0.72918 0.02501
O O_11_1 0.00000 0.50000 0.01717
O O_11_2 0.19599 0.19599 0.00000
O O_11_3 0.19587 0.80413 0.00000
O O_12_1 0.00000 0.76719 0.07655
Si Si2 0.09223 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.12500

_iza_sc_Energy_eV_TO2 = 0.949429

_iza_sc_FrameworkDensity = 17.918720

_iza_sc_avgTD10 = 960.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 59 84 120 158 204 258 317 379 452 525 605 
1 4 10 18 34 64 86 118 168 210 258 324 384 458 528 616

loop_
_iza_sc_VertexSymbols
4.4.5.8.5.8
4.4.5_{2}.5_{2}.10_{2}.0

#MMJT_TO_anneal_parms 13 6.607986805 30.673682378 0.000000026 0.729184112 0.025010743 0.092232607 0.017172323 0.195989356 0.804125127 0.000004113 0.767190013 0.076551504 0.124999950 0.949429362
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 18 0
# 0 22 0
# 0 0 1
# 1 4 1

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98_2_601280 Dupes Run TOTOPOL

CIF file