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CIF file

# This CIF file was created by TO_anneal version 1.009

data_101_2_501_bgbmin.cif
# energy = 0.967213
#FD = 28.78 T-atoms/1000 Angstroms^3

_cell_length_a           10.2736
_cell_length_b           10.2736
_cell_length_c           5.2666
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 c m'
_symmetry_Int_Tables_number 101

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27323 0.49236 0.00000
O O_11_1 0.20209 0.43890 0.26822
O O_11_2 0.41607 0.41607 0.49425
O O_12_1 0.21512 0.38629 0.79916
Si Si2 0.08943 0.28962 0.75616
O O_22_1 0.00002 0.31372 0.99999
O O_22_2 0.14044 0.14044 0.75757

_iza_sc_Energy_eV_TO2 = 0.967213

_iza_sc_FrameworkDensity = 28.783580

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 48 76 111 154 201 251 318 396 463 528 611 716 
1 4 12 28 49 76 112 153 203 262 317 376 454 543 636 729

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 20 10.273609717 5.266584408 0.273232981 0.492355995 0.089433537 0.289620903 0.756158001 0.202090824 0.438901426 0.268217463 0.416073232 0.494251298 0.215118117 0.386287530 0.799158340 0.000024323 0.313715266 0.999991523 0.140436455 0.757567198 0.967212874
# Graph Descriptor
# 101
# 2
# 0 0 
# 5
# 0 22 0
# 0 31 0
# 0 2 1
# 1 24 1
# 1 34 1

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101_2_501 Dupes Run TOTOPOL

CIF file