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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_28877_bgbmin.cif
# energy = 0.514360
#FD = 19.82 T-atoms/1000 Angstroms^3

_cell_length_a           9.1723
_cell_length_b           9.1723
_cell_length_c           9.5941
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11468 0.40128 0.14822
O O_11_1 0.00000 0.50000 0.04717
O O_11_2 0.00000 0.33101 0.25000
O O_11_3 0.21323 0.50000 0.25000
O O_12_1 0.22449 0.26143 0.09352
Si Si2 0.14428 0.09983 0.09794
O O_22_1 0.00003 0.16927 0.03680
O O_22_2 0.14121 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.514360

_iza_sc_FrameworkDensity = 19.822711

_iza_sc_avgTD10 = 677.500

loop_
_iza_sc_CoordinationSequence
1 4 6 14 25 36 51 91 125 138 154 224 264 299 330 422 
1 4 11 18 24 44 71 94 114 145 184 222 265 310 358 407

loop_
_iza_sc_VertexSymbols
3.6_{4}.3.12_{4}.3.16_{2}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 18 9.172253092 9.594114180 0.114684883 0.401282325 0.148215492 0.144278358 0.099825853 0.097941899 0.047170083 0.331006838 0.213227896 0.224493402 0.261431622 0.093520613 0.000026369 0.169269743 0.036803293 0.141209024 0.514360321
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 13 0
# 0 16 0
# 0 0 1
# 1 5 1
# 1 15 1

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112_2_28877 Dupes Run TOTOPOL

CIF file