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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14196_bgbmin.cif
# energy = 0.065337
#FD = 23.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.7445
_cell_length_b           10.2839
_cell_length_c           7.3796
_cell_angle_alpha        90.0000
_cell_angle_beta         148.4382
_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 0.14012 0.10491 0.27879
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.06977 0.25000 0.13452
O O_12_1 0.48688 0.08448 0.64732
O O_12_2 0.00001 0.08591 0.33752
Si Si2 0.64153 0.10328 0.99998
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.57304 0.25000 0.99996

_iza_sc_Energy_eV_TO2 = 0.065337

_iza_sc_FrameworkDensity = 23.030974

_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 8.744488776 10.283918494 7.379649841 2.590734933 0.140120727 0.104909687 0.278788775 0.641532803 0.103281854 0.999976449 0.069766993 0.134518343 0.486875723 0.084484014 0.647318458 0.000011903 0.085914212 0.337519210 0.573043885 0.999956498 0.065337095
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 8 1
# 1 14 1
# 1 18 1

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11_2_14196 Dupes Run TOTOPOL

CIF file