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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_355_bgbmin.cif
# energy = 0.747528
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5302
_cell_length_b           23.5895
_cell_length_c           3.1841
_cell_angle_alpha        90.0000
_cell_angle_beta         44.8552
_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 0.25825 0.06141 0.24029
O O_11_1 0.48440 0.06159 0.51280
O O_11_2 1.00000 0.00000 0.50000
O O_12_1 0.00144 0.12531 0.49947
Si Si2 0.00800 0.18766 0.21748
O O_22_1 0.51152 0.18782 0.48623
O O_22_2 0.00387 0.25000 0.47489

_iza_sc_Energy_eV_TO2 = 0.747528

_iza_sc_FrameworkDensity = 33.333195

_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 4.530219596 23.589476078 3.184131641 0.782870517 0.258245583 0.061413686 0.240289340 0.008002311 0.187658141 0.217478590 0.484398893 0.061593938 0.512800876 0.001441127 0.125314436 0.499465635 0.511521315 0.187822966 0.486225265 0.003867339 0.474885568 0.747527964
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 0
# 0 0 1
# 1 5 1
# 1 18 1

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11_2_355 Dupes Run TOTOPOL

CIF file