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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_533350_bgbmin.cif
# energy = 0.200095
#FD = 25.74 T-atoms/1000 Angstroms^3

_cell_length_a           6.9195
_cell_length_b           6.9195
_cell_length_c           25.9616
_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 0.23962 0.42351 0.10464
O O_11_1 0.38412 0.25000 0.12500
O O_12_1 0.32081 0.58939 0.06558
O O_12_2 0.05964 0.31943 0.07439
O O_12_3 0.19061 0.94958 0.09491
Si Si2 0.15267 0.76379 0.05877
O O_22_1 0.15725 0.84275 0.00000

_iza_sc_Energy_eV_TO2 = 0.200095

_iza_sc_FrameworkDensity = 25.743275

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 34 49 93 131 161 217 264 319 390 448 519 624 
1 4 10 18 31 56 92 123 167 220 255 316 399 446 515 612

loop_
_iza_sc_VertexSymbols
4.5_{3}.4.8_{2}.5.5
4.8_{2}.4.8_{2}.5_{2}.13_{24}

#MMJT_TO_anneal_parms 19 6.919539164 25.961623179 0.239621288 0.423506555 0.104635194 0.152666829 0.763791829 0.058770706 0.384120853 0.320808470 0.589386630 0.065577431 0.059644743 0.319432961 0.074385868 0.190607356 0.949576759 0.094912836 0.842751785 0.200094692
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 4 1
# 0 14 1
# 1 22 1

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98_2_533350 Dupes Run TOTOPOL

CIF file