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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_593730_bgbmin.cif
# energy = 0.701070
#FD = 30.15 T-atoms/1000 Angstroms^3

_cell_length_a           6.0705
_cell_length_b           6.0705
_cell_length_c           21.6021
_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 0.05781 0.23772 0.06013
O O_11_1 0.00000 1.00000 0.06172
O O_11_2 0.17149 0.25000 0.12500
O O_11_3 0.22871 0.22871 0.00000
O O_12_1 0.20215 0.68465 0.06597
Si Si2 0.36421 0.75000 0.12500
O O_22_1 0.50000 1.00000 0.11090

_iza_sc_Energy_eV_TO2 = 0.701070

_iza_sc_FrameworkDensity = 30.148150

_iza_sc_avgTD10 = 1447.667

loop_
_iza_sc_CoordinationSequence
1 4 9 21 44 82 119 176 249 319 406 507 604 727 822 974 
1 4 10 24 46 84 126 190 246 334 418 516 616 720 846 966

loop_
_iza_sc_VertexSymbols
3.4.7.10_{2}.7.10_{10}
3.7.7.7.10_{6}.10_{6}

#MMJT_TO_anneal_parms 13 6.070542272 21.602081333 0.057807548 0.237716158 0.060127061 0.364211764 0.061715521 0.171494687 0.228706023 0.202147989 0.684649482 0.065970278 0.110901562 0.701070058
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 3 0
# 0 13 0
# 0 15 0
# 0 4 1
# 1 7 1

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98_2_593730 Dupes Run TOTOPOL

CIF file