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CIF file

# This CIF file was created by TO_anneal version 1.006

data_193_2_135_bgbmin.cif
# energy = 0.004652
#FD = 15.24 T-atoms/1000 Angstroms^3

_cell_length_a           13.7775
_cell_length_b           13.7775
_cell_length_c           19.1656
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m c m'
_symmetry_Int_Tables_number 193

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54306 0.21003 0.17344
O O_11_1 0.55646 0.33360 0.16563
O O_11_2 0.49251 0.15962 0.25000
O O_12_1 0.46063 0.12781 0.11300
Si Si2 0.46024 0.12699 0.02835
O O_22_1 0.58683 0.41317 0.00000
O O_22_2 0.41316 0.20658 0.00000
O O_22_3 0.38025 0.00000 0.00061

_iza_sc_Energy_eV_TO2 = 0.004652

_iza_sc_FrameworkDensity = 15.235189

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426

loop_
_iza_sc_VertexSymbols
3.8.4.5.4.5
4.5.5.8.5.12_{2}

#MMJT_TO_anneal_parms 20 13.777506247 19.165560517 0.543055912 0.210025472 0.173435845 0.460235434 0.126986949 0.028345294 0.556455796 0.333603763 0.165626000 0.492505117 0.159618214 0.460626080 0.127805495 0.112995588 0.413165518 0.206581228 0.380251277 0.000611849 0.004651667
# Graph Descriptor
# 193
# 2
# 0 0 
# 6
# 0 2 0
# 0 20 0
# 0 0 1
# 1 13 1
# 1 14 1
# 1 26 1

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193_2_135 Dupes Run TOTOPOL

CIF file