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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_678165_bgbmin.cif
# energy = 0.015750
#FD = 17.67 T-atoms/1000 Angstroms^3

_cell_length_a           18.0923
_cell_length_b           7.1603
_cell_length_c           13.9777
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16146 0.22083 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.14261 0.00000 0.00000
O O_13_1 0.12655 0.31491 0.09513
Si Si2 0.16146 0.22085 0.50000
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.14262 0.00000 0.50000
O O_24_1 0.12655 0.31491 0.40486
Si Si3 0.08539 0.50000 0.13490
O O_33_1 0.00000 0.50000 0.10027
O O_34_1 0.08839 0.50000 0.25001
Si Si4 0.08539 0.50000 0.36512
O O_44_1 0.00000 0.50000 0.39976

_iza_sc_Energy_eV_TO2 = 0.015750

_iza_sc_FrameworkDensity = 17.672192

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 23 18.092281532 7.160273010 13.977729537 0.161457297 0.220825508 0.161455128 0.220845361 0.085393578 0.134897199 0.085386764 0.365120914 0.142613667 0.126552217 0.314905711 0.095133975 0.142620511 0.126546351 0.314906828 0.404862003 0.100265731 0.088385670 0.250005186 0.399758136 0.015749701
# Graph Descriptor
# 65
# 4
# 16 17 19 19 
# 9
# 0 3 0
# 0 10 0
# 0 0 2
# 1 3 1
# 1 11 1
# 1 0 3
# 2 2 2
# 2 0 3
# 3 2 3

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65_4_678165 Dupes Run TOTOPOL

CIF file