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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650524_bgbmin.cif
# energy = 0.408628
#FD = 21.56 T-atoms/1000 Angstroms^3

_cell_length_a           9.0620
_cell_length_b           9.5026
_cell_length_c           4.9430
_cell_angle_alpha        41.4322
_cell_angle_beta         137.7420
_cell_angle_gamma        117.7429
_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 0.24052 0.05883 0.81671
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.31556 0.20618 0.47261
O O_12_2 0.19643 0.24563 0.72819
O O_12_3 0.42898 0.85908 1.43377
Si Si2 0.35122 0.31467 0.07583
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.408628

_iza_sc_FrameworkDensity = 21.557283

_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 9.061960596 9.502610189 4.943002115 0.723127606 2.404052227 2.055001923 0.240522374 0.058831062 0.816706662 0.351219669 0.314665088 0.075829887 0.315556336 0.206183198 0.472614542 0.196428757 0.245630830 0.728188336 0.428982950 0.859078412 1.433773157 0.408627761
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 1 1
# 0 20 1
# 1 21 1

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2_2_650524 Dupes Run TOTOPOL

CIF file