# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27791ba0-d369-481f-82f6-0e9b6233389d/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 Sm2TiO5 / Pnma (62) / materials id 770806](https://mdr.nims.go.jp/datasets/f8617c5f-170f-423d-9cb0-3365841c5e26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  60</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 Sm Ti O   1.0    10.5316571700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7572750899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3457060300000006 Sm Ti O   8   4  20Direct   0.1099363800000000  0.2500000000000000  0.7778275400000000   0.1371160700000000  0.2500000000000000  0.4441578800000000   0.3628839300000000  0.7500000000000000  0.9441578800000000   0.3900636200000000  0.7500000000000000  0.2778275400000000   0.6099363799999999  0.2500000000000000  0.7221724600000000   0.6371160700000000  0.2500000000000000  0.0558421200000000   0.8628839300000000  0.7500000000000000  0.5558421200000000   0.8900636200000001  0.7500000000000000  0.2221724600000000   0.1788673700000000  0.2500000000000000  0.1219752100000000   0.3211326300000000  0.7500000000000000  0.6219752100000000   0.6788673700000001  0.2500000000000000  0.3780247900000000   0.8211326300000000  0.7500000000000000  0.8780247900000000   0.0080249200000000  0.7500000000000000  0.3960122400000000   0.0144125200000000  0.2500000000000000  0.1569439100000000   0.2231842100000000  0.2500000000000000  0.9605754800000000   0.2369515400000000  0.7500000000000000  0.1192420100000000   0.2380166800000000  0.7500000000000000  0.7707578700000000   0.2619833200000000  0.2500000000000000  0.2707578700000000   0.2630484600000000  0.2500000000000000  0.6192420100000000   0.2768157900000000  0.7500000000000000  0.4605754800000000   0.4855874800000000  0.7500000000000000  0.6569439100000001   0.4919750800000000  0.2500000000000000  0.8960122400000000   0.5080249200000000  0.7500000000000000  0.1039877600000000   0.5144125200000000  0.2500000000000000  0.3430560900000000   0.7231842100000000  0.2500000000000000  0.5394245200000001   0.7369515400000000  0.7500000000000000  0.3807579900000000   0.7380166800000000  0.7500000000000000  0.7292421300000000   0.7619833200000000  0.2500000000000000  0.2292421300000000   0.7630484600000000  0.2500000000000000  0.8807579900000000   0.7768157900000000  0.7500000000000000  0.0394245200000000   0.9855874800000000  0.7500000000000000  0.8430560900000000   0.9919750800000000  0.2500000000000000  0.6039877600000000vasp-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     2     5     2 0.000 0.000 0.000