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CIF file

# This CIF file was created by TO_anneal version 1.009

data_56_2_18356_bgbmin.cif
# energy = 0.874430
#FD = 26.86 T-atoms/1000 Angstroms^3

_cell_length_a           8.7328
_cell_length_b           7.5995
_cell_length_c           8.9767
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_Int_Tables_number 56

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14681 0.40922 0.08822
O O_11_1 0.25000 0.25000 0.01795
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.16143 0.41600 0.26892
O O_12_2 0.24999 0.55944 0.04337
Si Si2 0.14994 0.56536 0.39856
O O_22_1 0.25000 0.75000 0.35702
O O_22_2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.874430

_iza_sc_FrameworkDensity = 26.857672

_iza_sc_avgTD10 = 1306.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 80 120 167 222 279 344 419 502 588 682 785 
1 4 12 27 50 80 120 167 222 279 344 419 502 588 682 785

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 17 8.732792686 7.599452320 8.976688716 0.146814191 0.409216255 0.088224418 0.149938393 0.565359628 0.398558283 0.017954310 0.161428924 0.416002892 0.268916646 0.249994999 0.559444929 0.043372480 0.357023025 0.874429693
# Graph Descriptor
# 56
# 2
# 0 0 
# 6
# 0 3 0
# 0 9 0
# 0 0 1
# 0 18 1
# 1 4 1
# 1 10 1

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56_2_18356 Dupes Run TOTOPOL

CIF file