# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58ba95c1-613c-4c20-8c4d-e9eb541ff704/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ti9SnO20 / C2/m (12) / materials id 761148](https://mdr.nims.go.jp/datasets/541dea4b-223d-409a-a407-5a4b97b4e070)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ti Sn O   1.0    13.5644146899999996    0.0000000000000000    0.0124789900000000     0.0000000000000000    6.5288399799999999    0.0000000000000000    -0.5553370100000000    0.0000000000000000    7.1660146999999998 Ti Sn O  18   2  40Direct   0.7011783600000000  0.0000000000000000  0.6897339600000000   0.7068364000000000  0.0000000000000000  0.1943907100000000   0.7988216400000000  0.5000000000000000  0.3102660400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7931636000000000  0.5000000000000000  0.8056092900000000   0.9001439000000000  0.0000000000000000  0.4061495600000000   0.0998561000000000  0.0000000000000000  0.5938504400000000   0.9003188000000000  0.0000000000000000  0.9045351000000000   0.0996812000000000  0.0000000000000000  0.0954649000000000   0.2011783600000000  0.5000000000000000  0.6897339600000000   0.2068364000000000  0.5000000000000000  0.1943907100000000   0.2988216400000000  0.0000000000000000  0.3102660400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2931636000000000  0.0000000000000000  0.8056092900000000   0.4001439000000000  0.5000000000000000  0.4061495600000000   0.5998561000000000  0.5000000000000000  0.5938504400000000   0.4003188000000000  0.5000000000000000  0.9045351000000000   0.5996812000000000  0.5000000000000000  0.0954649000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1986823300000000  0.1952722300000000  0.6992314399999999   0.1986823300000000  0.8047277700000000  0.6992314399999999   0.8013176700000000  0.8047277700000000  0.3007685600000000   0.8610197900000001  0.5000000000000000  0.5565571000000000   0.7399919699999999  0.5000000000000000  0.0460401600000000   0.9372456400000000  0.5000000000000000  0.2499361000000000   0.8385223600000000  0.0000000000000000  0.6400844800000001   0.1389802100000000  0.5000000000000000  0.4434429000000000   0.8013176700000000  0.1952722300000000  0.3007685600000000   0.0000000000000000  0.1944784500000000  0.5000000000000000   0.8940179699999999  0.7016768500000000  0.8929351100000000   0.8940179699999999  0.2983231500000000  0.8929351100000000   0.0000000000000000  0.8055215500000000  0.5000000000000000   0.1059820300000000  0.2983231500000000  0.1070648900000000   0.7600080300000001  0.0000000000000000  0.9539598400000000   0.1614776400000000  0.0000000000000000  0.3599155200000000   0.0627543600000000  0.5000000000000000  0.7500639000000000   0.9610905400000000  0.0000000000000000  0.1547379000000000   0.0389094600000000  0.0000000000000000  0.8452621000000000   0.1059820300000000  0.7016768500000000  0.1070648900000000   0.6986823300000000  0.6952722300000000  0.6992314399999999   0.6986823300000000  0.3047277700000000  0.6992314399999999   0.3013176700000000  0.3047277700000000  0.3007685600000000   0.3610197900000000  0.0000000000000000  0.5565571000000000   0.2399919700000000  0.0000000000000000  0.0460401600000000   0.4372456400000000  0.0000000000000000  0.2499361000000000   0.3385223600000000  0.5000000000000000  0.6400844800000001   0.6389802099999999  0.0000000000000000  0.4434429000000000   0.3013176700000000  0.6952722300000000  0.3007685600000000   0.5000000000000000  0.6944784500000001  0.5000000000000000   0.3940179700000000  0.2016768500000000  0.8929351100000000   0.3940179700000000  0.7983231500000000  0.8929351100000000   0.5000000000000000  0.3055215500000000  0.5000000000000000   0.6059820300000001  0.7983231500000000  0.1070648900000000   0.2600080300000000  0.5000000000000000  0.9539598400000000   0.6614776400000000  0.5000000000000000  0.3599155200000000   0.5627543600000000  0.0000000000000000  0.7500639000000000   0.4610905400000000  0.5000000000000000  0.1547379000000000   0.5389094600000000  0.5000000000000000  0.8452621000000000   0.6059820300000001  0.2016768500000000  0.1070648900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000