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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14927_bgbmin.cif
# energy = 0.119456
#FD = 27.12 T-atoms/1000 Angstroms^3

_cell_length_a           8.2828
_cell_length_b           15.5276
_cell_length_c           4.4878
_cell_angle_alpha        90.0000
_cell_angle_beta         149.2645
_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 0.05889 0.08390 0.31046
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.41685 0.09800 0.00079
O O_12_2 0.80005 0.09480 0.16275
O O_12_3 0.99998 0.16203 0.00001
Si Si2 0.70160 0.15300 0.29420
O O_22_1 0.58778 0.25000 0.01776

_iza_sc_Energy_eV_TO2 = 0.119456

_iza_sc_FrameworkDensity = 27.120307

_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 8.282764945 15.527627353 4.487760210 2.605156730 0.058885683 0.083898013 0.310463893 0.701602104 0.153001757 0.294199553 0.416851117 0.098002076 0.000789135 0.800050670 0.094801223 0.162754104 0.999984854 0.162027413 0.000005374 0.587777388 0.017764860 0.119456443
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 6 1
# 0 8 1
# 1 18 1

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11_2_14927 Dupes Run TOTOPOL

CIF file