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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_15845_bgbmin.cif
# energy = 0.114539
#FD = 19.73 T-atoms/1000 Angstroms^3

_cell_length_a           8.3899
_cell_length_b           10.6618
_cell_length_c           15.0822
_cell_angle_alpha        90.0000
_cell_angle_beta         162.5074
_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 0.18315 0.11804 0.65380
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.15145 0.25000 0.58076
O O_12_1 0.77389 0.08260 0.99692
O O_12_2 0.80699 0.12693 0.53859
Si Si2 0.29783 0.11523 0.33237
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.20821 0.25000 0.33633

_iza_sc_Energy_eV_TO2 = 0.114539

_iza_sc_FrameworkDensity = 19.727558

_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 8.389932375 10.661777162 15.082194560 2.836289046 0.183152781 0.118037658 0.653804418 0.297829945 0.115227432 0.332368633 0.151448837 0.580760230 0.773887600 0.082603292 0.996921723 0.806990886 0.126926257 0.538593158 0.208207020 0.336333020 0.114538943
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 4 1
# 0 6 1
# 1 13 1
# 1 18 1

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11_2_15845 Dupes Run TOTOPOL

CIF file