# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec163142-ac80-45fc-9ecc-53d425e64750/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 Ca(PrTe2)2 / I-42d (122) / materials id 37520](https://mdr.nims.go.jp/datasets/94405f96-f0c3-4a99-88f0-bb985f53427b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 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>  32</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 236.234700     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 = 236.234700     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 Pr Te   1.0     9.4148700900000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4148700900000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5211653799999993 Ca Pr Te   4   8  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.6243523500000000  0.8750000000000000   0.1243523500000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.3756476500000000  0.8750000000000000   0.8756476500000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.1243523500000000  0.3750000000000000   0.6243523500000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.8756476500000000  0.3750000000000000   0.3756476500000000  0.2500000000000000  0.1250000000000000   0.8231613200000000  0.4239622900000000  0.5499720500000000   0.5760377100000000  0.6768386800000000  0.7999720500000000   0.4239622900000000  0.1768386800000000  0.4500279500000000   0.9239622900000000  0.8231613200000000  0.2999720500000000   0.8231613200000000  0.0760377100000000  0.7000279500000000   0.1768386800000000  0.9239622900000000  0.7000279500000000   0.5760377100000000  0.8231613200000000  0.4500279500000000   0.6768386800000000  0.0760377100000000  0.0499720500000000   0.3231613200000000  0.9239622900000000  0.0499720500000000   0.0760377100000000  0.1768386800000000  0.2999720500000000   0.9239622900000000  0.6768386800000000  0.9500279500000000   0.4239622900000000  0.3231613200000000  0.7999720500000000   0.3231613200000000  0.5760377100000000  0.2000279500000000   0.6768386800000000  0.4239622900000000  0.2000279500000000   0.0760377100000000  0.3231613200000000  0.9500279500000000   0.1768386800000000  0.5760377100000000  0.5499720500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 236.234700     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     2 0.000 0.000 0.000