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CIF file

# This CIF file was created by TO_anneal version 1.009

data_53_2_1422_bgbmin.cif
# energy = 0.102707
#FD = 24.64 T-atoms/1000 Angstroms^3

_cell_length_a           10.7275
_cell_length_b           5.2214
_cell_length_c           8.6948
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13363 0.55725 0.17865
O O_11_1 0.25000 0.72010 0.25000
O O_11_2 0.16381 0.50000 0.00000
O O_11_3 0.00000 0.70961 0.18984
O O_12_1 0.38129 0.29004 0.22252
Si Si2 0.50000 0.25488 0.10857
O O_22_1 0.50000 1.00000 0.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.102707

_iza_sc_FrameworkDensity = 24.639952

_iza_sc_avgTD10 = 1053.667

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 65 99 136 179 230 284 345 413 487 567 653 
1 4 10 21 40 65 92 130 176 220 276 338 402 474 554 636

loop_
_iza_sc_VertexSymbols
3.6.4.6.10_{5}.0
3.10_{8}.6.10_{6}.6.10_{6}

#MMJT_TO_anneal_parms 15 10.727506269 5.221378269 8.694757021 0.133627434 0.557254797 0.178650092 0.254879123 0.108569102 0.720104387 0.163810501 0.709605348 0.189838999 0.381291246 0.290041786 0.222516483 0.102706885
# Graph Descriptor
# 53
# 2
# 0 12 
# 6
# 0 3 0
# 0 7 0
# 0 21 0
# 0 3 1
# 1 6 1
# 1 7 1

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53_2_1422 Dupes Run TOTOPOL

CIF file