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CIF file

# This CIF file was created by TO_anneal version 1.009

data_16_2_52291_bgbmin.cif
# energy = 0.670145
#FD = 29.71 T-atoms/1000 Angstroms^3

_cell_length_a           3.7415
_cell_length_b           8.2869
_cell_length_c           8.6838
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21482 0.17374 0.12337
O O_11_1 0.00000 0.00000 0.16935
O O_11_2 0.00000 0.29131 1.00000
O O_11_3 0.50000 0.14256 1.00000
O O_12_1 0.49995 0.24996 0.25000
Si Si2 0.21488 0.32625 0.62337
O O_22_1 0.00000 0.50000 0.66942
O O_22_2 0.00000 0.20872 0.50000
O O_22_3 0.50000 0.35744 0.50000

_iza_sc_Energy_eV_TO2 = 0.670145

_iza_sc_FrameworkDensity = 29.712429

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 18 3.741526440 8.286912057 8.683809368 0.214822096 0.173735315 0.123366842 0.214878059 0.326251824 0.623373461 0.169352512 0.291308129 0.142559013 0.499952355 0.249961057 0.250002761 0.669420940 0.208717781 0.357440155 0.670144932
# Graph Descriptor
# 16
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 18 0
# 0 19 1
# 1 6 1
# 1 16 1
# 1 19 1

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16_2_52291 Dupes Run TOTOPOL

CIF file