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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47544_bgbmin.cif
# energy = 0.035212
#FD = 19.46 T-atoms/1000 Angstroms^3

_cell_length_a           6.7907
_cell_length_b           9.1212
_cell_length_c           8.5304
_cell_angle_alpha        90.0000
_cell_angle_beta         51.0895
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24878 0.08308 0.18691
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.24386 0.08160 0.37806
O O_12_2 1.00000 0.00001 0.75560
O O_12_3 0.25104 0.25000 0.12447
Si Si2 0.24879 0.08308 0.56429
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.035212

_iza_sc_FrameworkDensity = 19.458330

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 6.790660311 9.121166092 8.530425922 0.891680761 0.248784101 0.083081681 0.186913780 0.248790576 0.083083894 0.564290316 0.243864513 0.081601664 0.378063682 0.999996640 0.000009700 0.755600332 0.251041990 0.249998818 0.124471540 0.035211613
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 10 1
# 0 19 1
# 1 13 1

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14_2_47544 Dupes Run TOTOPOL

CIF file