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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_622174_bgbmin.cif
# energy = 0.141272
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           13.1766
_cell_length_b           17.7292
_cell_length_c           10.0384
_cell_angle_alpha        165.3397
_cell_angle_beta         33.1642
_cell_angle_gamma        158.3991
_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 0.43151 0.66022 0.61092
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 1.00000 1.00000
O O_12_1 0.63162 1.08258 0.24274
O O_12_2 0.61209 0.59775 0.25517
Si Si2 0.41578 0.99988 0.44366
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.141272

_iza_sc_FrameworkDensity = 24.650912

_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 18 13.176596246 17.729208250 10.038382295 2.885722435 0.578824309 2.764585987 0.431508939 0.660218727 0.610916879 0.415783444 0.999879420 0.443659884 0.631619460 1.082577721 0.242737551 0.612094459 0.597745684 0.255172826 0.141272401
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 26 0
# 0 1 1
# 0 8 1
# 1 12 1
# 1 25 1

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2_2_622174 Dupes Run TOTOPOL

CIF file