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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355562_bgbmin.cif
# energy = 0.108808
#FD = 20.59 T-atoms/1000 Angstroms^3

_cell_length_a           6.6713
_cell_length_b           6.6713
_cell_length_c           34.9236
_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 0.23676 0.45615 0.03623
O O_11_1 0.00000 0.50000 0.02609
O O_11_2 0.35870 0.35870 0.00000
O O_12_1 0.25120 0.29285 0.06856
O O_12_2 0.34839 0.65104 0.05484
Si Si2 0.47863 0.22892 0.07915
O O_22_1 0.50000 1.00000 0.06734
O O_22_2 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.108808

_iza_sc_FrameworkDensity = 20.588027

_iza_sc_avgTD10 = 1096.000

loop_
_iza_sc_CoordinationSequence
1 4 11 25 45 69 100 143 189 235 285 349 419 499 563 649 
1 4 11 22 44 68 102 141 176 223 293 353 413 481 559 648

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.8_{2}.6_{3}.8_{2}
4.5_{2}.5.6.5.8

#MMJT_TO_anneal_parms 18 6.671267202 34.923565176 0.236764037 0.456153804 0.036229204 0.478628876 0.228920847 0.079154061 0.026089548 0.358702314 0.251198359 0.292850367 0.068564323 0.348391860 0.651037372 0.054839408 0.067337182 0.499999991 0.108807760
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 7 1
# 1 6 1
# 1 13 1

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98_2_355562 Dupes Run TOTOPOL

CIF file