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CIF file

# This CIF file was created by TO_anneal version 1.009

data_89_2_470684_bgbmin.cif
# energy = 0.989988
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.2099
_cell_length_b           9.2099
_cell_length_c           5.6597
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.27074 0.24912
O O_11_1 0.18822 0.00000 0.00000
O O_11_2 0.18997 0.00000 0.50000
O O_12_1 0.10089 0.40611 0.24832
O O_12_2 0.29470 0.19512 0.25019
Si Si2 0.27054 0.39373 0.24973
O O_22_1 0.50000 0.30590 0.00000
O O_22_2 0.50000 0.30547 0.50000

_iza_sc_Energy_eV_TO2 = 0.989988

_iza_sc_FrameworkDensity = 33.328670

_iza_sc_avgTD10 = 1565.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 91 139 200 259 341 437 523 620 756 882 1009 
1 4 12 28 52 89 142 202 265 339 434 539 634 742 887 1031

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 9.209926849 5.659650904 0.000011468 0.270736551 0.249124858 0.270536450 0.393725879 0.249727486 0.188224194 0.189972854 0.100887179 0.406107730 0.248322033 0.294698828 0.195115470 0.250187343 0.305902276 0.305471987 0.989987701
# Graph Descriptor
# 89
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 0 1
# 0 5 1
# 1 15 1
# 1 16 1

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89_2_470684 Dupes Run TOTOPOL

CIF file