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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246531_bgbmin.cif
# energy = 0.815385
#FD = 27.53 T-atoms/1000 Angstroms^3

_cell_length_a           8.3030
_cell_length_b           3.7384
_cell_length_c           12.8325
_cell_angle_alpha        90.0000
_cell_angle_beta         133.1605
_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 0.00000 0.27230 0.10180
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.21813 0.48701 0.26420
O O_12_2 -0.23725 0.49283 0.00359
O O_12_3 -0.11269 -0.00919 0.12222
Si Si2 0.28692 0.72280 0.41217
O O_22_1 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.815385

_iza_sc_FrameworkDensity = 27.534251

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 19 8.303004413 3.738359380 12.832485875 2.324089629 0.000000908 0.272295155 0.101801940 0.286917691 0.722804825 0.412168905 0.218125795 0.487007983 0.264198932 -0.237251650 0.492830121 0.003591173 -0.112692606 -0.009185855 0.122215410 0.815384681
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 3 1
# 0 5 1
# 1 20 1

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13_2_246531 Dupes Run TOTOPOL

CIF file