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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_2087_bgbmin.cif
# energy = 0.993694
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4441
_cell_length_b           23.4948
_cell_length_c           3.1438
_cell_angle_alpha        90.0000
_cell_angle_beta         133.0119
_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 0.75030 0.18706 0.00291
O O_11_1 0.51440 0.18825 0.27813
O O_11_2 0.98170 0.25000 0.19376
O O_12_1 0.97506 0.12482 0.13499
Si Si2 0.96091 0.06644 0.79473
O O_22_1 0.45865 0.06449 0.07911
O O_22_2 1.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.993694

_iza_sc_FrameworkDensity = 33.329967

_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 4.444051225 23.494784586 3.143846054 2.321495659 0.750302512 0.187060934 0.002909659 0.960913829 0.066436957 0.794727907 0.514403952 0.188249305 0.278133423 0.981695914 0.193761461 0.975056886 0.124824348 0.134990935 0.458646371 0.064490635 0.079110721 0.993694466
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 18 0
# 0 2 1
# 1 4 1
# 1 17 1

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11_2_2087 Dupes Run TOTOPOL

CIF file