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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_30768_bgbmin.cif
# energy = 0.410402
#FD = 28.82 T-atoms/1000 Angstroms^3

_cell_length_a           10.4811
_cell_length_b           11.6956
_cell_length_c           4.6611
_cell_angle_alpha        90.0000
_cell_angle_beta         150.9299
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24398 0.00001 0.69868
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.29343 0.07698 0.08695
O O_12_2 0.83999 0.13298 0.36119
Si Si2 0.15606 0.17701 0.00001
O O_22_1 0.22459 0.20553 0.46314

_iza_sc_Energy_eV_TO2 = 0.410402

_iza_sc_FrameworkDensity = 28.816325

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 10.481126150 11.695637104 4.661134085 2.634224281 0.243982874 0.000008243 0.698684995 0.156059982 0.177005200 0.000008593 0.293428992 0.076983537 0.086947159 0.839985029 0.132981203 0.361188093 0.224590533 0.205530766 0.463142567 0.410402268
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 14 0
# 0 1 1
# 0 9 1
# 1 18 1

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14_2_30768 Dupes Run TOTOPOL

CIF file