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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_48_bgbmin.cif
# energy = 0.801290
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4818
_cell_length_b           23.7126
_cell_length_c           3.2008
_cell_angle_alpha        90.0000
_cell_angle_beta         135.1271
_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 0.25819 0.06201 0.27332
O O_11_1 0.48845 0.06180 0.00459
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.00423 0.12455 0.01486
Si Si2 0.00349 0.18680 0.75808
O O_22_1 0.50489 0.18689 0.03084
O O_22_2 0.00132 0.25000 0.99979

_iza_sc_Energy_eV_TO2 = 0.801290

_iza_sc_FrameworkDensity = 33.333256

_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 4.481820006 23.712621220 3.200799773 2.358412089 0.258189045 0.062012313 0.273323375 0.003490477 0.186797743 0.758076009 0.488453710 0.061804426 0.004594490 0.004228230 0.124548128 0.014862854 0.504891059 0.186894051 0.030840013 0.001316579 0.999793519 0.801289538
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 0
# 0 2 1
# 1 4 1
# 1 18 1

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11_2_48 Dupes Run TOTOPOL

CIF file