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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_2278_bgbmin.cif
# energy = 0.164845
#FD = 20.36 T-atoms/1000 Angstroms^3

_cell_length_a           11.9812
_cell_length_b           11.7818
_cell_length_c           13.9206
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13077 0.12365 0.10595
O O_11_1 0.18473 0.14676 0.00000
O O_11_2 0.17536 0.00000 0.14856
O O_11_3 0.00000 0.11138 0.09272
O O_13_1 0.14498 0.23829 0.17796
Si Si2 0.12131 0.13260 0.39415
O O_22_1 0.14490 0.18784 0.50000
O O_22_2 0.10830 0.00000 0.40791
O O_22_3 0.00000 0.17854 0.35126
O O_23_1 0.23399 0.14384 0.32204
Si Si3 0.25000 0.25000 0.25001

_iza_sc_Energy_eV_TO2 = 0.164845

_iza_sc_FrameworkDensity = 20.355947

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 28 11.981226880 11.781765985 13.920569190 0.130771224 0.123650127 0.105950159 0.121312993 0.132598908 0.394146458 0.250009594 0.184732122 0.146760225 0.175360783 0.148557167 0.111381116 0.092719265 0.144977172 0.238291813 0.177956927 0.144895330 0.187842907 0.108299096 0.407909714 0.178538469 0.351263977 0.233985204 0.143838149 0.322037497 0.164845391
# Graph Descriptor
# 65
# 3
# 0 0 3 
# 8
# 0 20 0
# 0 22 0
# 0 24 0
# 0 0 2
# 1 21 1
# 1 22 1
# 1 24 1
# 1 0 2

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65_3_2278 Dupes Run TOTOPOL

CIF file