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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_447719_bgbmin.cif
# energy = 0.010093
#FD = 17.35 T-atoms/1000 Angstroms^3

_cell_length_a           17.6009
_cell_length_b           21.0777
_cell_length_c           7.4575
_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 0.08667 0.26695 0.20872
O O_11_1 0.11229 0.26757 0.00000
O O_11_2 0.00000 0.29237 0.22627
O O_12_1 0.09203 0.19528 0.28633
O O_13_1 0.14271 0.31240 0.32265
Si Si2 0.08750 0.12453 0.20243
O O_22_1 0.12083 0.12528 0.00000
O O_22_2 0.00000 0.10095 0.19914
O O_24_1 0.13681 0.07609 0.32250
Si Si3 0.19592 0.31230 0.50000
O O_33_1 0.25000 0.25000 0.50000
O O_34_1 0.24676 0.37591 0.50000
Si Si4 0.18913 0.06955 0.50000
O O_44_1 0.22899 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.010093

_iza_sc_FrameworkDensity = 17.349497

_iza_sc_avgTD10 = 837.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 58 84 105 129 171 224 266 305 361 421 474 
1 4 9 18 34 55 78 105 139 177 212 251 307 373 435 487 
1 4 12 21 33 55 81 105 142 176 210 260 315 359 412 487 
1 4 12 25 36 47 74 113 146 176 213 257 305 363 427 490

loop_
_iza_sc_VertexSymbols
4.5.4.6.4.8_{2}
4.5.4.6.4.8_{2}
5.8.5.8.5_{2}.6
5.8_{3}.5.8_{3}.6.12_{4}

#MMJT_TO_anneal_parms 33 17.600921849 21.077701174 7.457541768 0.086673374 0.266946774 0.208722759 0.087496203 0.124533512 0.202434506 0.195921529 0.312298394 0.189125934 0.069546940 0.112288813 0.267567489 0.292371111 0.226267936 0.092032087 0.195277367 0.286333290 0.142712368 0.312399024 0.322647786 0.120827380 0.125280716 0.100949192 0.199135890 0.136814537 0.076090114 0.322502789 0.246757604 0.375906137 0.228986446 0.010093155
# Graph Descriptor
# 65
# 4
# 0 0 17 17 
# 10
# 0 20 0
# 0 24 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 24 1
# 1 0 3
# 2 3 2
# 2 3 3
# 3 11 3

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65_4_447719 Dupes Run TOTOPOL

CIF file