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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625907_bgbmin.cif
# energy = 0.014711
#FD = 20.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.8738
_cell_length_b           13.5642
_cell_length_c           7.0930
_cell_angle_alpha        153.3047
_cell_angle_beta         152.3916
_cell_angle_gamma        40.9079
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19954 0.24678 0.65958
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.33697 0.31526 0.15340
O O_12_2 0.00863 0.57693 0.36051
O O_12_3 0.46560 0.25283 0.84544
Si Si2 0.34437 0.53513 0.66806
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.014711

_iza_sc_FrameworkDensity = 20.532746

_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 21 9.873814009 13.564168973 7.093034324 2.675672521 2.659734784 0.713977077 0.199536200 0.246778540 0.659581386 0.344373160 0.535128706 0.668064590 0.336966073 0.315255241 0.153400656 0.008628489 0.576926959 0.360505375 0.465602936 0.252826068 0.845444273 0.014711416
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 13 1
# 0 23 1
# 1 23 1

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2_2_625907 Dupes Run TOTOPOL

CIF file