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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1358_bgbmin.cif
# energy = 0.740835
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5457
_cell_length_b           23.8897
_cell_length_c           3.1643
_cell_angle_alpha        90.0000
_cell_angle_beta         135.6905
_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 0.74385 0.06173 0.71423
O O_11_1 0.97551 0.06255 0.45088
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.47462 0.12477 0.42415
Si Si2 0.50065 0.18810 0.71802
O O_22_1 0.00836 0.18808 0.45808
O O_22_2 0.48628 0.25000 0.44869

_iza_sc_Energy_eV_TO2 = 0.740835

_iza_sc_FrameworkDensity = 33.327960

_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 4.545749190 23.889655070 3.164306950 2.368246465 0.743851943 0.061731802 0.714227547 0.500645850 0.188097779 0.718019861 0.975505444 0.062552467 0.450879303 0.474623968 0.124766185 0.424154250 0.008355517 0.188079288 0.458084658 0.486282674 0.448686476 0.740835032
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 13 0
# 0 0 1
# 1 4 1
# 1 18 1

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11_2_1358 Dupes Run TOTOPOL

CIF file