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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_673922_bgbmin.cif
# energy = 0.362983
#FD = 27.85 T-atoms/1000 Angstroms^3

_cell_length_a           15.0694
_cell_length_b           14.1473
_cell_length_c           5.3891
_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 0.11289 0.31910 0.00000
O O_11_1 0.00000 0.32682 0.00000
O O_12_1 0.15969 0.20810 0.00000
O O_13_1 0.15474 0.36731 0.25056
Si Si2 0.13760 0.09451 0.00000
O O_22_1 0.20230 0.00000 0.00000
O O_24_1 0.08338 0.09008 0.25217
Si Si3 0.21441 0.38529 0.50000
O O_33_1 0.23840 0.50000 0.50000
O O_34_1 0.19174 0.18039 0.50000
Si Si4 0.08709 0.15232 0.50000
O O_44_1 0.00000 0.22728 0.50000

_iza_sc_Energy_eV_TO2 = 0.362983

_iza_sc_FrameworkDensity = 27.852758

_iza_sc_avgTD10 = 1210.000

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

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

#MMJT_TO_anneal_parms 25 15.069417202 14.147276490 5.389053167 0.112893386 0.319095067 0.137601971 0.094514290 0.214405850 0.385285643 0.087090391 0.152324801 0.326815003 0.159694229 0.208099277 0.154740654 0.367312803 0.250562280 0.202303866 0.083375173 0.090078444 0.252172328 0.238401354 0.191739648 0.180392643 0.227277657 0.362983467
# Graph Descriptor
# 65
# 4
# 16 16 17 17 
# 8
# 0 4 0
# 0 0 1
# 0 0 2
# 1 10 1
# 1 0 3
# 2 13 2
# 2 3 3
# 3 5 3

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65_4_673922 Dupes Run TOTOPOL

CIF file