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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_27411_bgbmin.cif
# energy = 0.460982
#FD = 24.85 T-atoms/1000 Angstroms^3

_cell_length_a           5.7004
_cell_length_b           5.0512
_cell_length_c           15.3743
_cell_angle_alpha        90.0000
_cell_angle_beta         46.6617
_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 0.37278 0.68809 0.19089
O O_11_1 0.00000 0.68002 0.25000
O O_11_2 0.50000 0.55599 0.25000
O O_12_1 0.49998 0.48686 0.08589
O O_12_2 0.49988 0.00002 0.15964
Si Si2 0.36817 0.17791 0.11791
O O_22_1 0.00000 0.17431 0.25000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.460982

_iza_sc_FrameworkDensity = 24.846913

_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 5.700362889 5.051234545 15.374294466 0.814400958 0.372780568 0.688093522 0.190885833 0.368174827 0.177910167 0.117914292 0.680023176 0.555993084 0.499979239 0.486863269 0.085889453 0.499875341 0.000016905 0.159641464 0.174306495 0.460982284
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 1 1
# 1 3 1
# 1 15 1

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13_2_27411 Dupes Run TOTOPOL

CIF file