# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d32b2a8-d014-4852-8e9c-436e1f5c66f1/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 Ba(TeP2)2 / Pnma (62) / materials id 31275](https://mdr.nims.go.jp/datasets/36318024-fdca-44d8-93a6-cc92275f5937)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 = 331.552000     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 Ba Te P   1.0    16.2745323500000012    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4559200099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0147728300000001 Ba Te P   4   8  16Direct   0.1640017000000000  0.2500000000000000  0.1051199000000000   0.8359983000000000  0.7500000000000000  0.8948801000000000   0.3359983000000000  0.7500000000000000  0.6051199000000000   0.6640017000000000  0.2500000000000000  0.3948801000000000   0.2482548300000000  0.2500000000000000  0.6023379200000001   0.7517451700000000  0.7500000000000000  0.3976620800000000   0.2517451700000000  0.7500000000000000  0.1023379200000000   0.7482548300000000  0.2500000000000000  0.8976620800000000   0.0629204500000000  0.7500000000000000  0.9455229200000000   0.9370795500000000  0.2500000000000000  0.0544770800000000   0.4370795500000000  0.2500000000000000  0.4455229200000000   0.5629204500000000  0.7500000000000000  0.5544770800000001   0.3762252600000000  0.2500000000000000  0.1211841700000000   0.6237747400000000  0.7500000000000000  0.8788158300000000   0.1237747400000000  0.7500000000000000  0.6211841700000000   0.8762252600000000  0.2500000000000000  0.3788158300000000   0.0659818700000000  0.0093416200000000  0.4627885000000000   0.9340181300000000  0.5093416200000001  0.5372115000000000   0.4340181300000000  0.9906583799999999  0.9627885000000000   0.5659818700000000  0.4906583800000000  0.0372115000000000   0.9340181300000000  0.9906583799999999  0.5372115000000000   0.0659818700000000  0.4906583800000000  0.4627885000000000   0.5659818700000000  0.0093416200000000  0.0372115000000000   0.4340181300000000  0.5093416200000001  0.9627885000000000   0.0939574100000000  0.2500000000000000  0.6765817599999999   0.9060425900000000  0.7500000000000000  0.3234182400000000   0.4060425900000000  0.7500000000000000  0.1765817600000000   0.5939574100000000  0.2500000000000000  0.8234182400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     1     3     3 0.000 0.000 0.000