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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27117_bgbmin.cif
# energy = 0.027636
#FD = 17.94 T-atoms/1000 Angstroms^3

_cell_length_a           14.4018
_cell_length_b           8.6077
_cell_length_c           10.1817
_cell_angle_alpha        90.0000
_cell_angle_beta         135.0413
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35587 0.18749 0.00008
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.35607 0.00000 0.00094
O O_12_1 0.31504 0.24901 0.81494
O O_12_2 0.49985 0.24997 0.81598
Si Si2 0.14433 0.18769 0.28814
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.14430 0.00000 0.28728

_iza_sc_Energy_eV_TO2 = 0.027636

_iza_sc_FrameworkDensity = 17.939952

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 20 14.401783812 8.607748151 10.181712949 2.356914628 0.355873858 0.187492218 0.000084693 0.144330001 0.187691234 0.288139925 0.356070913 0.000940198 0.315042685 0.249014708 0.814938802 0.499848277 0.249972409 0.815982040 0.144298993 0.287277384 0.027636259
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 15 1
# 0 21 1
# 1 16 1
# 1 18 1

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12_2_27117 Dupes Run TOTOPOL

CIF file