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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_790450_bgbmin.cif
# energy = 0.402963
#FD = 22.63 T-atoms/1000 Angstroms^3

_cell_length_a           25.1868
_cell_length_b           9.1364
_cell_length_c           7.6817
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10090 0.14417 0.90026
O O_11_1 0.11280 0.25000 0.75000
O O_11_2 0.11315 0.24753 0.42516
O O_12_1 0.03857 0.10342 0.88406
Si Si2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.402963

_iza_sc_FrameworkDensity = 22.628214

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666 
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648

loop_
_iza_sc_VertexSymbols
4.6.4.6.7.7_{2}
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 13 25.186847694 9.136419193 7.681745045 0.100901707 0.144165304 0.900263981 0.112795789 0.113153468 0.247529068 0.425155813 0.038573705 0.103422480 0.884057675 0.402963218
# Graph Descriptor
# 70
# 2
# 0 12 
# 3
# 0 15 0
# 0 18 0
# 0 1 1

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70_2_790450 Dupes Run TOTOPOL

CIF file