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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14883_bgbmin.cif
# energy = 0.166209
#FD = 28.51 T-atoms/1000 Angstroms^3

_cell_length_a           7.7545
_cell_length_b           15.1471
_cell_length_c           4.8344
_cell_angle_alpha        90.0000
_cell_angle_beta         150.3891
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25994 0.08390 0.29732
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.08754 0.16290 0.21545
O O_12_2 0.28470 0.10026 0.99890
O O_12_3 0.65139 0.08922 0.97325
Si Si2 0.00000 0.15146 0.42311
O O_22_1 0.00000 0.25000 0.55320

_iza_sc_Energy_eV_TO2 = 0.166209

_iza_sc_FrameworkDensity = 28.512991

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 7.754535924 15.147069678 4.834388332 2.624784956 0.259940553 0.083904233 0.297315052 0.000000366 0.151457239 0.423108606 0.087542406 0.162904575 0.215454617 0.284698936 0.100260348 0.998900389 0.651393224 0.089224968 0.973249985 0.000000526 0.553204973 0.166208765
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 4 1
# 1 18 1

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11_2_14883 Dupes Run TOTOPOL

CIF file