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CIF file

# This CIF file was created by TO_anneal version 1.009

data_24_2_11077_bgbmin.cif
# energy = 0.968508
#FD = 23.93 T-atoms/1000 Angstroms^3

_cell_length_a           9.2034
_cell_length_b           9.2166
_cell_length_c           7.8829
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 21 21'
_symmetry_Int_Tables_number 24

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13522 0.16216 0.00000
O O_11_1 0.00000 0.25000 0.00000
O O_11_2 0.25000 0.28358 0.00000
O O_12_1 0.31185 0.15366 0.20694
O O_12_2 0.11764 0.00003 0.07939
Si Si2 0.16528 0.16168 0.34708
O O_22_1 0.00000 0.25000 0.31340
O O_22_2 0.25000 0.24402 0.50000

_iza_sc_Energy_eV_TO2 = 0.968508

_iza_sc_FrameworkDensity = 23.928561

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 9.203420127 9.216575632 7.882873416 0.135222772 0.162155049 0.000001980 0.165284741 0.161677235 0.347079740 0.000001865 0.283582388 0.311853392 0.153664980 0.206942302 0.117635488 0.000030977 0.079387559 0.313402536 0.244020640 0.968507881
# Graph Descriptor
# 24
# 2
# 0 0 
# 6
# 0 13 0
# 0 19 0
# 0 19 1
# 0 25 1
# 1 13 1
# 1 20 1

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24_2_11077 Dupes Run TOTOPOL

CIF file