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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_192302_bgbmin.cif
# energy = 0.817222
#FD = 30.59 T-atoms/1000 Angstroms^3

_cell_length_a           11.1065
_cell_length_b           4.2725
_cell_length_c           15.5573
_cell_angle_alpha        90.0000
_cell_angle_beta         134.8817
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28533 0.42957 0.13277
O O_12_1 0.15433 0.49982 0.13984
O O_12_2 0.10008 0.19769 0.36887
O O_12_3 0.38342 0.18783 0.24412
O O_12_4 0.13773 0.29365 0.00001
Si Si2 0.00000 0.49997 0.12951

_iza_sc_Energy_eV_TO2 = 0.817222

_iza_sc_FrameworkDensity = 30.587540

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 22 11.106498669 4.272534041 15.557261532 2.354130383 0.285332787 0.429570860 0.132770661 0.000001409 0.499965848 0.129508167 0.154332503 0.499823964 0.139837973 0.100077141 0.197692768 0.368874251 0.383423560 0.187834503 0.244116037 0.137731807 0.293652825 0.000014702 0.817222071
# Graph Descriptor
# 15
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 8 1
# 0 11 1

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15_2_192302 Dupes Run TOTOPOL

CIF file