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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1657_bgbmin.cif
# energy = 0.787523
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.1800
_cell_length_b           23.9783
_cell_length_c           3.1483
_cell_angle_alpha        90.0000
_cell_angle_beta         90.1243
_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 0.72074 0.06328 0.98962
O O_11_1 0.95300 0.06316 0.49110
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.43578 0.12600 0.97787
Si Si2 0.41411 0.18828 0.69772
O O_22_1 0.90947 0.18711 0.47005
O O_22_2 0.40573 0.25000 0.94541

_iza_sc_Energy_eV_TO2 = 0.787523

_iza_sc_FrameworkDensity = 33.325532

_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 3.179963018 23.978320039 3.148278148 1.572965865 0.720740762 0.063276657 0.989621899 0.414106710 0.188278731 0.697716822 0.953000362 0.063159754 0.491100650 0.435780950 0.126000697 0.977866481 0.909474721 0.187112868 0.470051751 0.405732609 0.945412732 0.787522752
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 14 0
# 0 0 1
# 1 3 1
# 1 18 1

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11_2_1657 Dupes Run TOTOPOL

CIF file