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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_245911_bgbmin.cif
# energy = 0.486228
#FD = 27.14 T-atoms/1000 Angstroms^3

_cell_length_a           8.4487
_cell_length_b           7.3366
_cell_length_c           5.6123
_cell_angle_alpha        90.0000
_cell_angle_beta         122.0679
_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 0.22658 0.00001 0.19540
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.33083 -0.03223 0.02580
O O_12_1 0.25460 0.78600 0.26776
Si Si2 0.28303 0.56884 0.31920
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.18610 0.48100 -0.00005

_iza_sc_Energy_eV_TO2 = 0.486228

_iza_sc_FrameworkDensity = 27.137405

_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 8.448667827 7.336578970 5.612303633 2.130485934 0.226582580 0.000014139 0.195396284 0.283026604 0.568836835 0.319202691 0.330830089 -0.032227413 0.025801199 0.254599552 0.785997119 0.267758327 0.186098949 0.480997101 -0.000049293 0.486227551
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 2 1
# 1 18 1
# 1 23 1

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13_2_245911 Dupes Run TOTOPOL

CIF file