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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_731_bgbmin.cif
# energy = 0.858034
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           4.5305
_cell_length_b           23.7538
_cell_length_c           3.1853
_cell_angle_alpha        90.0000
_cell_angle_beta         44.4541
_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 0.26541 0.05974 0.71752
O O_11_1 0.49230 0.06035 0.98470
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.02518 0.12238 0.92924
Si Si2 0.01348 0.18409 0.20840
O O_22_1 0.50240 0.18248 0.95369
O O_22_2 0.02376 0.25000 0.00942

_iza_sc_Energy_eV_TO2 = 0.858034

_iza_sc_FrameworkDensity = 33.323713

_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 4.530515712 23.753799529 3.185283227 0.775871196 0.265407641 0.059743831 0.717515176 0.013479072 0.184088895 0.208396130 0.492298031 0.060348836 0.984696011 0.025180206 0.122376985 0.929235402 0.502396109 0.182479675 0.953689801 0.023758349 0.009422900 0.858033661
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 0
# 0 1 1
# 1 5 1
# 1 18 1

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11_2_731 Dupes Run TOTOPOL

CIF file