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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1679_bgbmin.cif
# energy = 0.825648
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4962
_cell_length_b           23.8112
_cell_length_c           3.1451
_cell_angle_alpha        90.0000
_cell_angle_beta         134.5373
_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 0.27823 0.06334 0.72588
O O_11_1 0.04713 0.06226 0.99133
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.54239 0.12538 0.98433
Si Si2 0.55411 0.18738 0.25044
O O_22_1 0.05544 0.18861 0.97972
O O_22_2 0.56565 0.25000 0.01165

_iza_sc_Energy_eV_TO2 = 0.825648

_iza_sc_FrameworkDensity = 33.332047

_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 4.496239375 23.811223366 3.145088706 2.348119013 0.278225894 0.063336179 0.725884914 0.554109222 0.187384420 0.250441718 0.047128407 0.062264974 0.991326300 0.542394322 0.125381624 0.984325972 0.055438494 0.188612665 0.979715966 0.565654588 0.011649559 0.825647634
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 14 0
# 0 1 1
# 1 4 1
# 1 18 1

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11_2_1679 Dupes Run TOTOPOL

CIF file