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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_632_bgbmin.cif
# energy = 0.502381
#FD = 26.86 T-atoms/1000 Angstroms^3

_cell_length_a           5.9449
_cell_length_b           5.9449
_cell_length_c           16.8525
_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 0.07579 0.23336 0.15789
O O_11_1 0.00000 0.00000 0.11109
O O_11_2 0.00000 0.50000 0.13046
O O_11_3 0.00000 0.21403 0.25000
O O_12_1 0.33939 0.17352 0.14033
Si Si2 0.40926 0.28653 0.05624
O O_22_1 0.50000 0.50000 0.09812
O O_22_2 0.20392 0.37741 0.00000

_iza_sc_Energy_eV_TO2 = 0.502381

_iza_sc_FrameworkDensity = 26.863586

_iza_sc_avgTD10 = 1092.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 63 101 138 186 245 310 386 459 539 627 725 
1 4 6 16 38 61 85 135 179 250 293 388 439 548 601 737

loop_
_iza_sc_VertexSymbols
4.9.4.9_{3}.9.10_{2}
3.9_{2}.3.9_{2}.3.10_{6}

#MMJT_TO_anneal_parms 18 5.944914412 16.852517216 0.075788435 0.233363215 0.157893115 0.409257642 0.286529444 0.056239339 0.111090258 0.130461937 0.214031189 0.339391531 0.173521894 0.140333707 0.098117290 0.203919301 0.377412069 0.000000000 0.502381023
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 2 0
# 0 13 0
# 0 0 1
# 1 4 1
# 1 7 1

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112_2_632 Dupes Run TOTOPOL

CIF file