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CIF file

# This CIF file was created by TO_anneal version 1.011

data_87_3_701360_bgbmin.cif
# energy = 0.300520
#FD = 20.64 T-atoms/1000 Angstroms^3

_cell_length_a           13.7188
_cell_length_b           13.7188
_cell_length_c           12.3570
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.38855 0.11608
O O_11_1 0.50000 0.00000 0.14000
O O_11_2 -0.04408 0.37297 0.00000
O O_12_1 0.11835 0.34977 0.11893
O O_12_2 0.58804 0.15164 0.30663
Si Si2 0.14930 0.31160 0.23388
O O_22_1 0.25000 0.25000 0.25000
O O_23_1 0.06236 0.23156 0.23714
Si Si3 0.04189 0.15686 0.12617
O O_33_1 0.11632 0.06729 0.13821
O O_33_2 0.05418 0.20019 0.00000

_iza_sc_Energy_eV_TO2 = 0.300520

_iza_sc_FrameworkDensity = 20.639235

_iza_sc_avgTD10 = 991.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 63 87 129 169 208 259 315 377 444 516 592 
1 4 12 22 37 65 93 121 162 212 261 315 377 446 516 588 
1 4 9 19 36 61 94 130 166 205 259 322 381 447 515 588

loop_
_iza_sc_VertexSymbols
4.5.5.6.5.8_{3}
5_{2}.6.6.6_{2}.8.14_{2}
4.6.4.6.4.6

#MMJT_TO_anneal_parms 28 13.718813296 12.357042852 0.000000383 0.388549715 0.116081484 0.149300139 0.311599303 0.233878468 0.041891198 0.156856057 0.126168273 0.139995908 -0.044076169 0.372966387 0.118345704 0.349768422 0.118925517 0.588043877 0.151640294 0.306632627 0.062357319 0.231557574 0.237143287 0.116324689 0.067285869 0.138208971 0.054175670 0.200192256 0.300520064
# Graph Descriptor
# 87
# 3
# 0 0 0 
# 8
# 0 2 0
# 0 14 0
# 0 0 1
# 0 22 1
# 1 13 1
# 1 0 2
# 2 5 2
# 2 14 2

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87_3_701360 Dupes Run TOTOPOL

CIF file