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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15851_bgbmin.cif
# energy = 0.839851
#FD = 27.81 T-atoms/1000 Angstroms^3

_cell_length_a           6.2045
_cell_length_b           9.1882
_cell_length_c           6.9190
_cell_angle_alpha        90.0000
_cell_angle_beta         133.1832
_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 0.00012 0.08939 0.32048
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.13637 0.25000 0.41596
O O_12_1 0.68816 0.10812 0.24428
O O_12_2 0.81765 0.02734 0.02393
Si Si2 0.41741 0.07937 0.23233
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.29522 0.25000 0.17203

_iza_sc_Energy_eV_TO2 = 0.839851

_iza_sc_FrameworkDensity = 27.814830

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 6.204525565 9.188229738 6.919019506 2.324484827 0.000118874 0.089390515 0.320483409 0.417408557 0.079368904 0.232328698 0.136365607 0.415960787 0.688155834 0.108116482 0.244281547 0.817651459 0.027343584 0.023931697 0.295219674 0.172027907 0.839850719
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 6 1
# 0 9 1
# 1 13 1
# 1 18 1

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11_2_15851 Dupes Run TOTOPOL

CIF file