# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46b53061-8347-49a8-80de-9e6d56640261/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 CaSeO3 / P2_1/c (14) / materials id 557997](https://mdr.nims.go.jp/datasets/e7923295-87e7-4edd-b498-8f46f26b64a5)

## 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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Ca Se O   1.0     6.3549290200000002    0.0000000000000000    0.0165753800000000     0.0000000000000000    6.7616261900000003    0.0000000000000000    -4.8243815200000002    0.0000000000000000    6.4904212100000001 Ca Se O   4   4  12Direct   0.8510068300000000  0.8736098999999999  0.1248924500000000   0.8510068300000000  0.6263901000000001  0.6248924499999999   0.1489931700000000  0.3736099000000000  0.3751075500000000   0.1489931700000000  0.1263901000000000  0.8751075500000000   0.6427948900000000  0.3368139700000000  0.9061164400000000   0.6427948900000000  0.1631860300000000  0.4061164400000000   0.3572051100000000  0.8368139700000000  0.5938835600000000   0.3572051100000000  0.6631860300000000  0.0938835600000000   0.5966781800000001  0.4200740600000000  0.6857306599999999   0.4033218200000000  0.9200740600000000  0.8142693400000001   0.0812966500000000  0.6873429400000000  0.4777695100000000   0.5966781800000001  0.0799259400000000  0.1857306600000000   0.2135085700000000  0.0300889700000000  0.4244110600000000   0.4033218200000000  0.5799259400000000  0.3142693400000000   0.7864914300000000  0.9699110300000000  0.5755889400000000   0.0812966500000000  0.8126570600000000  0.9777695100000000   0.2135085700000000  0.4699110300000000  0.9244110600000000   0.9187033500000000  0.3126570600000000  0.5222304900000000   0.9187033500000000  0.1873429400000000  0.0222304900000000   0.7864914300000000  0.5300889700000000  0.0755889400000000vasp-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