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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_192423_bgbmin.cif
# energy = 0.624829
#FD = 25.44 T-atoms/1000 Angstroms^3

_cell_length_a           15.0419
_cell_length_b           6.9557
_cell_length_c           10.8254
_cell_angle_alpha        90.0000
_cell_angle_beta         146.2727
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36599 0.41911 0.00001
O O_12_1 0.03879 0.00003 0.16173
O O_12_2 0.21835 0.07487 0.49992
O O_12_3 0.24516 0.10514 0.25671
O O_12_4 0.34350 0.19407 0.01402
Si Si2 0.22825 0.00017 0.37156

_iza_sc_Energy_eV_TO2 = 0.624829

_iza_sc_FrameworkDensity = 25.441896

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 15.041902224 6.955713876 10.825413043 2.552939883 0.365990973 0.419106196 0.000014879 0.228245385 0.000174056 0.371555308 0.038791730 0.000026656 0.161732886 0.218348139 0.074870433 0.499922616 0.245158795 0.105135850 0.256711945 0.343498889 0.194066523 0.014019771 0.624828942
# Graph Descriptor
# 15
# 2
# 0 0 
# 4
# 0 1 1
# 0 7 1
# 0 17 1
# 0 20 1

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15_2_192423 Dupes Run TOTOPOL

CIF file