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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14192_bgbmin.cif
# energy = 0.031636
#FD = 20.81 T-atoms/1000 Angstroms^3

_cell_length_a           7.7996
_cell_length_b           10.2622
_cell_length_c           9.7163
_cell_angle_alpha        90.0000
_cell_angle_beta         150.3714
_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 0.00000 0.10819 0.12088
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.12679 0.25000 0.15328
O O_12_1 0.22863 0.06342 0.41076
O O_12_2 0.59973 0.11711 0.89198
Si Si2 0.20869 0.10808 0.55758
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.01772 0.25000 0.43663

_iza_sc_Energy_eV_TO2 = 0.031636

_iza_sc_FrameworkDensity = 20.807234

_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 7.799646878 10.262211343 9.716330182 2.624475698 0.000001033 0.108186541 0.120878575 0.208691229 0.108079141 0.557583686 0.126791648 0.153275480 0.228627858 0.063419434 0.410759735 0.599727439 0.117114527 0.891976204 0.017717493 0.436626185 0.031636166
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 8 1
# 1 10 1
# 1 18 1

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11_2_14192 Dupes Run TOTOPOL

CIF file