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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1960_bgbmin.cif
# energy = 0.756159
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4971
_cell_length_b           24.1124
_cell_length_c           3.1382
_cell_angle_alpha        90.0000
_cell_angle_beta         135.1409
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.74293 0.18798 0.29635
O O_11_1 0.98142 0.18757 0.04325
O O_11_2 0.49674 0.25000 0.03124
O O_12_1 0.48125 0.12445 0.00459
Si Si2 0.48448 0.06085 0.25789
O O_22_1 0.98792 0.06177 0.98889
O O_22_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.756159

_iza_sc_FrameworkDensity = 33.328764

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886 
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 21 4.497091706 24.112392563 3.138229757 2.358654528 0.742934836 0.187983975 0.296354467 0.484479616 0.060848351 0.257894565 0.981423699 0.187574241 0.043253810 0.496736652 0.031243896 0.481253327 0.124448180 0.004586744 0.987920497 0.061766210 0.988888311 0.756159036
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 12 1

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11_2_1960 Dupes Run TOTOPOL

CIF file