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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1632_bgbmin.cif
# energy = 0.134878
#FD = 23.50 T-atoms/1000 Angstroms^3

_cell_length_a           7.2640
_cell_length_b           5.4767
_cell_length_c           5.6130
_cell_angle_alpha        90.0000
_cell_angle_beta         49.6740
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15081 0.00000 0.12612
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.30770 0.24999 0.99995
Si Si2 0.27695 0.50000 0.87386
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.134878

_iza_sc_FrameworkDensity = 23.496207

_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 11 7.264046577 5.476723155 5.612994289 0.866974101 0.150813260 0.126117456 0.276951256 0.873859263 0.307702298 0.249985383 0.999952489 0.134877591
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 4 0
# 0 2 1
# 1 5 1
# 1 7 1

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10_2_1632 Dupes Run TOTOPOL

CIF file