file|/Users/pierrestadelmann/Documents/jems-swiss/Home/Help/Images/MoS2/MoS2Ortho.txt
name|MoS2Ortho
creator|pierrestadelmann
date|Tue Apr 16 16:45:03 CEST 2024
system|triclinic
superCell|false
HMSymbol|1|1|0|0|0| P  1      
rps|0|   x    ,   y    ,   z    
lattice|0|0.31625
lattice|1|0.5477611
lattice|2|1.23022
lattice|3|90.0
lattice|4|90.0
lattice|5|90.0
atom|0|S ,f,0.499950,0.166650,0.878500,0.0000,1.0000,0.0370,0,2
atom|1|S ,f,0.000000,0.666650,0.878500,0.0000,1.0000,0.0370,0,2
atom|2|Mo,c,0.000050,0.333350,0.750000,0.0000,1.0000,0.0630,0,2
atom|3|Mo,c,0.500050,0.833350,0.750000,0.0000,1.0000,0.0630,0,2
atom|4|S ,f,0.499950,0.166650,0.621500,0.0000,1.0000,0.0370,0,2
atom|5|S ,f,0.000000,0.666650,0.621500,0.0000,1.0000,0.0370,0,2
atom|6|S ,f,0.000050,0.333350,0.378500,0.0000,1.0000,0.0370,0,2
atom|7|S ,f,0.500050,0.833350,0.378500,0.0000,1.0000,0.0370,0,2
atom|8|Mo,c,0.499950,0.166650,0.250000,0.0000,1.0000,0.0630,0,2
atom|9|Mo,c,0.000000,0.666650,0.250000,0.0000,1.0000,0.0630,0,2
atom|10|S ,f,0.000050,0.333350,0.121500,0.0000,1.0000,0.0370,0,2
atom|11|S ,f,0.500050,0.833350,0.121500,0.0000,1.0000,0.0370,0,2
aff|0|S |1.659000,36.650000,2.386000,11.488000,0.790000,2.469000,0.321000,0.340000|Doyle - Turner, Acta Cryst. A24 (1968) 390
aff|1|Mo|3.120000,72.464000,3.906000,14.642000,2.361000,3.237000,0.850000,0.366000|Doyle - Turner, Acta Cryst. A24 (1968) 390
aff|0|S |1.016469,1.691820,0.441767,0.174180,0.121504,167.0110910.827967,2.303428,0.023302,0.156954,1.183028,5.857829|Earl J. Kirkland, Advanced Computing in Electron Microscopy
aff|1|Mo|0.610160,0.091163,1.265440,0.506776,1.974288,5.8959040.648029,1.466341,0.002604,0.007843,0.113887,0.155114|Earl J. Kirkland, Advanced Computing in Electron Microscopy
nsl|0|S |0.285000
nsl|1|Mo|0.695000
aff|0|S |0.091500,0.083800,0.431200,0.778800,1.084700,4.346200,2.467100,15.584600,1.085200,44.636500|L. Peng et al., Acta Cryst. A52 (1996) 257-276::Def
aff|1|Mo|0.306900,0.110100,1.171400,1.022200,3.229300,5.961300,3.425400,25.196500,2.122400,93.583100|L. Peng et al., Acta Cryst. A52 (1996) 257-276::Def
aff|0|S|6.905300,1.467900,5.203400,22.215100,1.437900,0.253600,1.586300,56.172000,0.866900|JEMS::null::Def
aff|1|Mo|3.702500,0.277200,17.235600,1.095800,12.887600,11.004000,3.742900,61.658400,4.387500|JEMS::null::Def
aff|0|S |6.905300,1.467900,5.203400,22.215100,1.437900,0.253600,1.586300,56.172000,0.866900|XRay:: RHF::Def
aff|1|Mo|3.702500,0.277200,17.235600,1.095800,12.887600,11.004000,3.742900,61.658400,4.387500|XRay:: RHF::Def