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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_27412_bgbmin.cif
# energy = 0.469044
#FD = 25.07 T-atoms/1000 Angstroms^3

_cell_length_a           5.7039
_cell_length_b           5.0066
_cell_length_c           15.4118
_cell_angle_alpha        90.0000
_cell_angle_beta         46.4628
_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 0.36850 0.80453 0.19321
O O_11_1 0.00000 0.81852 0.25000
O O_11_2 0.50000 0.94227 0.25000
O O_12_1 0.49999 0.49779 0.15956
O O_12_2 0.49997 0.99999 0.08670
Si Si2 0.37351 0.31892 0.11751
O O_22_1 0.00000 0.32221 0.25000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.469044

_iza_sc_FrameworkDensity = 25.074325

_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 5.703917377 5.006579829 15.411753718 0.810928466 0.368499340 0.804526239 0.193213611 0.373512618 0.318923713 0.117505709 0.818522642 0.942271492 0.499988575 0.497786491 0.159562813 0.499973812 0.999992765 0.086701768 0.322213216 0.469044064
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 1 1
# 1 3 1
# 1 17 1

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13_2_27412 Dupes Run TOTOPOL

CIF file