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CIF file

# This CIF file was created by TO_anneal version 1.009

data_164_2_612_bgbmin.cif
# energy = 0.007888
#FD = 16.72 T-atoms/1000 Angstroms^3

_cell_length_a           12.7883
_cell_length_b           12.7883
_cell_length_c           10.1348
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23554 0.00080 0.15250
O O_11_1 0.27292 0.00000 1.00000
O O_11_2 0.26943 0.13471 0.80347
O O_11_3 0.18111 0.09055 0.16864
O O_12_1 0.35413 0.04792 0.24409
Si Si2 0.41811 0.08838 0.38698
O O_22_1 0.32688 0.00000 0.50000
O O_22_2 0.53951 0.07902 0.38674
O O_22_3 0.45280 0.22640 0.41741

_iza_sc_Energy_eV_TO2 = 0.007888

_iza_sc_FrameworkDensity = 16.720031

_iza_sc_avgTD10 = 740.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 72 96 121 150 186 228 272 317 367 424 
1 4 10 20 33 49 68 92 122 155 191 229 271 318 368 422

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.6.6.6.8

#MMJT_TO_anneal_parms 21 12.788313923 10.134841043 0.235544804 0.000797353 0.152500149 0.418110937 0.088379541 0.386983233 0.272924705 0.134713335 0.803474209 0.090554878 0.168640422 0.354127666 0.047924455 0.244093740 0.326883342 0.079016136 0.386738198 0.226400606 0.417406761 0.007888214
# Graph Descriptor
# 164
# 2
# 0 0 
# 7
# 0 18 0
# 0 36 0
# 0 48 0
# 0 0 1
# 1 19 1
# 1 45 1
# 1 48 1

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164_2_612 Dupes Run TOTOPOL

CIF file