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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651925_bgbmin.cif
# energy = 0.116505
#FD = 24.00 T-atoms/1000 Angstroms^3

_cell_length_a           15.0854
_cell_length_b           8.9401
_cell_length_c           11.5323
_cell_angle_alpha        156.9403
_cell_angle_beta         21.4145
_cell_angle_gamma        162.0433
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32269 0.37958 0.45595
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.30661 0.02542 0.31811
O O_12_2 0.36340 0.35892 0.82553
O O_12_3 0.63917 1.17000 0.20301
Si Si2 0.32232 0.74600 0.20698
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.116505

_iza_sc_FrameworkDensity = 24.001828

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 15.085392222 8.940082686 11.532316072 2.739124183 0.373753959 2.828189678 0.322690295 0.379584178 0.455947141 0.322321449 0.745998590 0.206980672 0.306608778 0.025416214 0.318113152 0.363404687 0.358921250 0.825533387 0.639173647 1.170001176 0.203009167 0.116505073
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 6 1
# 0 21 1
# 0 25 1
# 1 13 1

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2_2_651925 Dupes Run TOTOPOL

CIF file