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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_22003_bgbmin.cif
# energy = 0.257463
#FD = 26.08 T-atoms/1000 Angstroms^3

_cell_length_a           22.7965
_cell_length_b           7.8185
_cell_length_c           5.1638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.19272 0.26184
O O_11_1 0.00000 0.29730 1.00000
O O_11_2 0.00000 0.31696 0.50000
O O_11_3 0.02996 0.00000 0.26605
O O_12_1 -0.07084 0.17476 0.31393
Si Si2 0.11950 0.30350 0.54416
O O_22_1 0.09617 0.50000 0.52895
O O_23_1 0.17444 0.31098 0.74211
O O_23_2 0.13942 0.24479 0.24773
Si Si3 0.18240 0.19405 0.99999
O O_33_1 0.16888 0.00000 0.91820
O O_33_2 0.25000 0.20607 1.09479

_iza_sc_Energy_eV_TO2 = 0.257463

_iza_sc_FrameworkDensity = 26.076365

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 87 118 160 206 249 296 358 430 495 559 
1 4 12 25 40 63 95 129 161 198 255 316 365 419 491 577 
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 31 22.796488798 7.818497374 5.163841963 0.000000170 0.192720166 0.261843786 0.119501986 0.303502537 0.544159082 0.182404846 0.194052264 0.999994762 0.297302982 0.316959984 0.029963573 0.266051077 -0.070835150 0.174756476 0.313929398 0.096170747 0.528953836 0.174442700 0.310984148 0.742110515 0.139416314 0.244790863 0.247734566 0.168877017 0.918197672 0.206068980 1.094788188 0.257463216
# Graph Descriptor
# 51
# 3
# 0 0 0 
# 9
# 0 9 0
# 0 10 0
# 0 18 0
# 0 10 1
# 1 21 1
# 1 0 2
# 1 2 2
# 2 18 2
# 2 24 2

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51_3_22003 Dupes Run TOTOPOL

CIF file