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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1678_bgbmin.cif
# energy = 0.806622
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.1757
_cell_length_b           23.5464
_cell_length_c           3.2098
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0080
_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 0.26730 0.06346 0.99349
O O_11_1 0.04456 0.06300 0.49240
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.54674 0.12419 0.99496
Si Si2 0.55299 0.18684 0.25131
O O_22_1 0.05425 0.18796 0.47935
O O_22_2 0.55919 0.25000 0.00342

_iza_sc_Energy_eV_TO2 = 0.806622

_iza_sc_FrameworkDensity = 33.331288

_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 3.175684194 23.546421763 3.209782948 1.570936309 0.267301421 0.063457200 0.993489430 0.552988323 0.186842972 0.251306182 0.044560277 0.063002339 0.492399063 0.546740045 0.124192583 0.994956398 0.054248904 0.187959268 0.479348208 0.559186856 0.003422371 0.806621696
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 14 0
# 0 1 1
# 1 3 1
# 1 18 1

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11_2_1678 Dupes Run TOTOPOL

CIF file