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CIF file

# This CIF file was created by TO_anneal version 1.009

data_144_2_5363_bgbmin.cif
# energy = 0.283452
#FD = 23.67 T-atoms/1000 Angstroms^3

_cell_length_a           6.8859
_cell_length_b           6.8859
_cell_length_c           6.1738
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31'
_symmetry_Int_Tables_number 144

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21194 0.11851 0.00000
O O_11_1 0.00675 0.14923 0.09816
O O_12_1 0.43973 0.34877 0.01863
O O_12_2 0.28331 0.00000 0.18842
Si Si2 0.48019 0.58973 0.00001
O O_22_1 0.46263 0.71496 0.20953

_iza_sc_Energy_eV_TO2 = 0.283452

_iza_sc_FrameworkDensity = 23.667002

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.885946962 6.173763954 0.211943704 0.118506156 0.480187256 0.589727605 0.000011345 0.006749092 0.149233126 0.098162924 0.439729242 0.348770602 0.018627684 0.283314561 0.000002749 0.188424633 0.462630251 0.714963489 0.209531596 0.283452168
# Graph Descriptor
# 144
# 2
# 0 0 
# 4
# 0 9 0
# 0 0 1
# 0 12 1
# 1 13 1

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144_2_5363 Dupes Run TOTOPOL

CIF file