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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15822_bgbmin.cif
# energy = 0.009390
#FD = 19.14 T-atoms/1000 Angstroms^3

_cell_length_a           9.5055
_cell_length_b           10.1535
_cell_length_c           5.0217
_cell_angle_alpha        90.0000
_cell_angle_beta         120.4079
_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 0.14830 0.09999 0.57851
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.08892 0.25000 0.57489
O O_12_1 0.20216 0.08380 0.32147
O O_12_2 0.30188 0.06644 0.91758
Si Si2 0.35725 0.10000 0.27316
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.42425 0.25000 0.35180

_iza_sc_Energy_eV_TO2 = 0.009390

_iza_sc_FrameworkDensity = 19.139027

_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 20 9.505458672 10.153494508 5.021699630 2.101514598 0.148299142 0.099993827 0.578507827 0.357254908 0.099998994 0.273161887 0.088923593 0.574890959 0.202156371 0.083801937 0.321468179 0.301883065 0.066443174 0.917584891 0.424251284 0.351799019 0.009389570
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 1 1
# 1 13 1
# 1 18 1

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11_2_15822 Dupes Run TOTOPOL

CIF file