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CIF file

# This CIF file was created by TO_anneal version 1.009

data_107_2_6_bgbmin.cif
# energy = 0.038068
#FD = 15.88 T-atoms/1000 Angstroms^3

_cell_length_a           20.4297
_cell_length_b           20.4297
_cell_length_c           4.8279
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 m m'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13708 0.42397 0.00000
O O_11_1 0.00000 0.37264 0.41492
O O_11_2 0.12099 0.41400 0.32574
O O_12_1 0.09922 0.28807 0.42870
Si Si2 0.17313 0.26865 0.33286
O O_22_1 0.22086 0.31836 0.50000
O O_22_2 0.19350 0.19350 0.41094

_iza_sc_Energy_eV_TO2 = 0.038068

_iza_sc_FrameworkDensity = 15.880633

_iza_sc_avgTD10 = 583.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 28 38 53 74 100 126 149 174 209 253 296 335 
1 4 8 14 25 39 52 66 87 117 152 184 207 232 276 334

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.16
4.4.4.4.16.20_{2}

#MMJT_TO_anneal_parms 20 20.429690726 4.827903481 0.137080644 0.423969907 0.173127730 0.268653122 0.332858994 0.372639247 0.414921528 0.120987784 0.413998724 0.325739170 0.099215255 0.288073490 0.428700995 0.220864440 0.318363697 0.499999846 0.193499269 0.410935343 0.038068029
# Graph Descriptor
# 107
# 2
# 0 0 
# 5
# 0 23 0
# 0 36 0
# 0 37 1
# 1 36 1
# 1 38 1

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107_2_6 Dupes Run TOTOPOL

CIF file