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CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_71402_bgbmin.cif
# energy = 0.688489
#FD = 24.52 T-atoms/1000 Angstroms^3

_cell_length_a           12.5094
_cell_length_b           12.5094
_cell_length_c           12.5094
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27474 0.11762 0.11761
O O_11_1 0.23641 0.23312 0.10061
O O_12_1 0.18437 0.37971 0.07456
O O_12_2 0.05304 0.19977 0.03364
Si Si2 0.31175 0.40637 0.03673
O O_22_1 0.41010 0.34974 0.11002

_iza_sc_Energy_eV_TO2 = 0.688489

_iza_sc_FrameworkDensity = 24.520451

_iza_sc_avgTD10 = 997.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 60 95 121 165 212 258 318 379 442 502 592 
1 4 12 21 41 67 90 128 168 211 263 321 379 437 521 589

loop_
_iza_sc_VertexSymbols
3.6.5.6.5.6
5.6.5.6.5.6

#MMJT_TO_anneal_parms 19 12.509432083 0.274737050 0.117616586 0.117614849 0.311748473 0.406372399 0.036725127 0.236414183 0.233118350 0.100610233 0.184368202 0.379710154 0.074561764 0.053035547 0.199766317 0.033639638 0.410103980 0.349735915 0.110018857 0.688488829
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 7 0
# 0 16 1
# 0 35 1
# 1 41 1

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205_2_71402 Dupes Run TOTOPOL

CIF file