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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1732_bgbmin.cif
# energy = 0.134878
#FD = 23.50 T-atoms/1000 Angstroms^3

_cell_length_a           5.6127
_cell_length_b           5.4767
_cell_length_c           7.2641
_cell_angle_alpha        90.0000
_cell_angle_beta         49.6763
_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 0.12612 0.00000 0.15082
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.00003 0.25001 0.30767
Si Si2 0.12612 0.50000 0.72306
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 = 23.496416

_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 5.612692262 5.476721867 7.264118754 0.867015598 0.126124012 0.150816116 0.126121738 0.723060492 0.000030964 0.250007576 0.307667755 0.134877514
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 6 0
# 0 4 1
# 1 5 1
# 1 7 1

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10_2_1732 Dupes Run TOTOPOL

CIF file