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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1997_bgbmin.cif
# energy = 0.619824
#FD = 32.42 T-atoms/1000 Angstroms^3

_cell_length_a           4.7095
_cell_length_b           7.5234
_cell_length_c           6.9655
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19473 0.36602 0.23961
O O_12_1 0.21783 0.20916 0.41675
O O_12_2 0.00003 0.01324 0.16278
O O_12_3 0.00564 0.05832 0.82570
O O_12_4 0.00003 0.35840 0.03906
Si Si2 0.22553 0.00001 0.00000

_iza_sc_Energy_eV_TO2 = 0.619824

_iza_sc_FrameworkDensity = 32.415296

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 4.709532886 7.523360239 6.965468110 0.194733280 0.366015611 0.239613736 0.225531438 0.000011045 0.000002359 0.217830368 0.209162801 0.416753835 0.000030314 0.013235183 0.162775656 0.005641475 0.058321303 0.825699442 0.000027445 0.358404271 0.039059711 0.619823846
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 1
# 0 7 1
# 0 15 1
# 0 18 1

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19_2_1997 Dupes Run TOTOPOL

CIF file