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CIF file

# This CIF file was created by TO_anneal version 1.006

data_104_2_4763_bgbmin.cif
# energy = 0.003581
#FD = 19.28 T-atoms/1000 Angstroms^3

_cell_length_a           12.9067
_cell_length_b           12.9067
_cell_length_c           4.9819
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 n c'
_symmetry_Int_Tables_number 104

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12117 0.28700 0.00000
O O_11_1 0.17799 0.37275 0.18735
O O_12_1 0.17847 0.17641 0.03780
O O_12_2 0.00157 0.27636 0.09314
Si Si2 0.28893 0.11838 0.00508
O O_22_1 0.37459 0.17376 0.19514

_iza_sc_Energy_eV_TO2 = 0.003581

_iza_sc_FrameworkDensity = 19.279541

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 19 12.906671024 4.981897695 0.121171263 0.286997651 0.288929655 0.118378804 0.005080559 0.177986931 0.372754408 0.187351858 0.178467910 0.176411963 0.037801453 0.001573704 0.276355918 0.093141905 0.374590644 0.173759550 0.195139129 0.003581231
# Graph Descriptor
# 104
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 5 1
# 1 17 1

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104_2_4763 Dupes Run TOTOPOL

CIF file