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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_248562_bgbmin.cif
# energy = 0.405694
#FD = 27.03 T-atoms/1000 Angstroms^3

_cell_length_a           9.0957
_cell_length_b           4.4595
_cell_length_c           16.4843
_cell_angle_alpha        90.0000
_cell_angle_beta         153.7286
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07548 0.00000 0.13475
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 -0.00454 0.25281 0.16029
O O_12_2 -0.21621 0.75503 0.01217
O O_12_3 0.60266 -0.23107 0.18756
Si Si2 0.32693 0.44025 0.49996
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.405694

_iza_sc_FrameworkDensity = 27.031321

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.095654604 4.459493467 16.484257173 2.683071092 0.075477696 0.000000228 0.134752365 0.326927647 0.440253868 0.499961323 -0.004542711 0.252813715 0.160293723 -0.216211208 0.755029005 0.012170402 0.602655791 -0.231073491 0.187558700 0.405693687
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 5 1
# 0 16 1
# 1 18 1

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13_2_248562 Dupes Run TOTOPOL

CIF file