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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246041_bgbmin.cif
# energy = 0.460952
#FD = 28.20 T-atoms/1000 Angstroms^3

_cell_length_a           11.8783
_cell_length_b           7.3031
_cell_length_c           5.5157
_cell_angle_alpha        90.0000
_cell_angle_beta         143.6311
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23136 0.00001 0.41487
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.33923 -0.05531 0.34834
O O_12_1 0.25648 0.21006 0.04559
Si Si2 0.28132 0.42719 0.12016
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.18382 0.51816 -0.28949

_iza_sc_Energy_eV_TO2 = 0.460952

_iza_sc_FrameworkDensity = 28.195797

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 19 11.878293048 7.303146459 5.515691497 2.506835325 0.231360473 0.000005939 0.414871904 0.281321511 0.427191899 0.120156441 0.339226941 -0.055309236 0.348341011 0.256481227 0.210062277 0.045586886 0.183816259 0.518155626 -0.289492332 0.460951951
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 21 1
# 1 18 1
# 1 23 1

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13_2_246041 Dupes Run TOTOPOL

CIF file