# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d107c30-896f-4685-af11-3759a33e2c61/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 Sm2TeO6 / P321 (150) / materials id 778052](https://mdr.nims.go.jp/datasets/67c5864a-e404-4647-a81a-0d977040a19a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sm Te O   1.0     9.1168599500000003    0.0000000000000000    0.0000000000000000    -4.5584299799999997    7.8954323200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3365070599999997 Sm Te O   6   3  18Direct   0.3910564400000000  0.0000000000000000  0.5000000000000000   0.7286390300000001  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3910564400000000  0.5000000000000000   0.2713609700000000  0.2713609700000000  0.0000000000000000   0.0000000000000000  0.7286390300000001  0.0000000000000000   0.6089435599999999  0.6089435599999999  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.9884102700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0115897300000000   0.1947650200000000  0.0633397100000000  0.2870615600000000   0.4664682200000000  0.2331414200000000  0.7751135200000000   0.5909687699999999  0.1350220100000000  0.1983943500000000   0.5440532400000000  0.4090312300000000  0.1983943500000000   0.7668585800000001  0.2333268000000000  0.7751135200000000   0.9366602900000001  0.1314253100000000  0.2870615600000000   0.0633397100000000  0.1947650200000000  0.7129384400000001   0.7666732000000001  0.5335317800000000  0.7751135200000000   0.8649779900000000  0.4559467600000000  0.1983943500000000   0.8685746900000000  0.8052349800000000  0.2870615600000000   0.2331414200000000  0.4664682200000000  0.2248864800000000   0.1350220100000000  0.5909687699999999  0.8016056499999999   0.4090312300000000  0.5440532400000000  0.8016056499999999   0.2333268000000000  0.7668585800000001  0.2248864800000000   0.1314253100000000  0.9366602900000001  0.7129384400000001   0.5335317800000000  0.7666732000000001  0.2248864800000000   0.4559467600000000  0.8649779900000000  0.8016056499999999   0.8052349800000000  0.8685746900000000  0.7129384400000001vasp-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     2     4 0.000 0.000 0.000