# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/975487f9-769f-4290-a395-40d4dbd7e7b8/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 SrTeO3 / P2_1/c (14) / materials id 972117](https://mdr.nims.go.jp/datasets/2fb07f15-71e9-4290-8e78-96e7113c5f14)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 Sr Te O   1.0     6.7347498699999999    0.0000000000000000    0.0934000500000000     0.0000000000000000    7.1922258899999996    0.0000000000000000    -5.0166748700000001    0.0000000000000000    6.8685677500000004 Sr Te O   4   4  12Direct   0.6376099300000000  0.3733332600000000  0.3685143900000000   0.3623900700000000  0.8733332600000000  0.1314856100000000   0.3623900700000000  0.6266667400000000  0.6314856099999999   0.6376099300000000  0.1266667400000000  0.8685143900000000   0.1231818500000000  0.1718654600000000  0.4020705800000000   0.8768181500000000  0.6718654600000000  0.0979294200000000   0.8768181500000000  0.8281345400000000  0.5979294200000000   0.1231818500000000  0.3281345400000000  0.9020705800000000   0.4162419000000000  0.1889030000000000  0.0246398300000000   0.5837581000000001  0.6889030000000000  0.4753601700000000   0.5837581000000001  0.8110970000000000  0.9753601700000000   0.4162419000000000  0.3110970000000000  0.5246398299999999   0.0957248100000000  0.0844621600000000  0.1806716000000000   0.9042751900000000  0.5844621600000000  0.3193284000000000   0.9042751900000000  0.9155378400000000  0.8193284000000001   0.0957248100000000  0.4155378400000000  0.6806715999999999   0.2694291800000000  0.9695508600000000  0.5726546699999999   0.7305708200000001  0.4695508600000000  0.9273453300000000   0.7305708200000001  0.0304491400000000  0.4273453300000000   0.2694291800000000  0.5304491400000000  0.0726546700000000vasp-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     4     3     3 0.000 0.000 0.000