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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_11822_bgbmin.cif
# energy = 0.972627
#FD = 27.03 T-atoms/1000 Angstroms^3

_cell_length_a           6.8252
_cell_length_b           6.8252
_cell_length_c           12.7057
_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 0.13882 0.14854 0.16736
O O_11_1 0.00000 0.00000 0.09977
O O_11_2 0.00000 0.23778 0.25000
O O_11_3 0.27464 0.00000 0.25000
O O_12_1 0.17060 0.38089 0.11659
Si Si2 0.50000 0.18802 0.00000
O O_22_1 0.50000 0.00000 0.07409
O O_22_2 0.31289 0.31164 0.00000

_iza_sc_Energy_eV_TO2 = 0.972627

_iza_sc_FrameworkDensity = 27.032942

_iza_sc_avgTD10 = 1149.000

loop_
_iza_sc_CoordinationSequence
1 4 6 17 39 73 103 128 198 255 304 377 441 531 644 711 
1 4 11 25 40 68 112 150 192 250 317 390 460 530 631 739

loop_
_iza_sc_VertexSymbols
3.7_{2}.3.8.3.12_{17}
4.7.7.7_{2}.7.12_{9}

#MMJT_TO_anneal_parms 18 6.825177610 12.705704822 0.138821832 0.148537064 0.167359924 0.499996300 0.188021211 0.000001033 0.099765818 0.237781709 0.274644003 0.170598270 0.380889420 0.116590898 0.074094824 0.312893184 0.311644979 0.000001421 0.972626989
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 13 0
# 0 15 0
# 0 7 1
# 1 3 1
# 1 7 1

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112_2_11822 Dupes Run TOTOPOL

CIF file