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CIF file

# This CIF file was created by TO_anneal version 1.009

data_101_2_524_bgbmin.cif
# energy = 0.294188
#FD = 28.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.2195
_cell_length_b           10.2195
_cell_length_c           5.3874
_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 0.26187 0.44474 0.00000
O O_11_1 0.32357 0.49999 0.24999
O O_11_2 0.28202 0.28202 0.00001
O O_12_1 0.12496 0.47583 0.49978
Si Si2 0.08788 0.31695 0.49963
O O_22_1 0.00000 0.28555 0.74961
O O_22_2 0.22104 0.22104 0.49945

_iza_sc_Energy_eV_TO2 = 0.294188

_iza_sc_FrameworkDensity = 28.436655

_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 10.219491221 5.387445927 0.261865007 0.444737896 0.087877630 0.316946871 0.499627158 0.323572128 0.499993509 0.249990116 0.282019552 0.000007375 0.124963204 0.475831883 0.499784697 0.000003524 0.285552924 0.749607133 0.221037315 0.499454354 0.294188163
# Graph Descriptor
# 101
# 2
# 0 0 
# 5
# 0 22 0
# 0 34 0
# 0 23 1
# 1 24 1
# 1 34 1

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101_2_524 Dupes Run TOTOPOL

CIF file