# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/590ec3e1-f376-45a0-ab75-c50f40ca577d/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 NaSb(PS3)2 / P2_1 (4) / materials id 561303](https://mdr.nims.go.jp/datasets/3032ff23-255c-4505-b440-78542d3d7b6f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Na Sb P S   1.0     6.4421884699999996    0.0000000000000000    0.0738883000000000     0.0000000000000000    7.3513722300000000    0.0000000000000000    -0.4432008500000000    0.0000000000000000    9.2496407600000001 Na Sb P S   2   2   4  12Direct   0.6943886600000000  0.4510881700000000  0.5016673300000001   0.3056113400000000  0.9510881700000000  0.4983326700000000   0.8044197800000000  0.7294180000000000  0.9836134100000000   0.1955802200000000  0.2294180000000000  0.0163865900000000   0.6856400899999999  0.1726260100000000  0.8192252799999999   0.8135664200000000  0.9528554700000000  0.6829474200000001   0.1864335800000000  0.4528554700000000  0.3170525800000000   0.3143599100000000  0.6726260100000000  0.1807747200000000   0.6475469000000000  0.0527061600000000  0.0190032300000000   0.0672705400000000  0.8740167000000000  0.8105073300000000   0.8679892700000000  0.0570264100000000  0.4923959300000000   0.1320107300000000  0.5570264100000000  0.5076040700000000   0.5990095799999999  0.7533903500000000  0.7031644200000000   0.9327294600000000  0.3740167000000000  0.1894926700000000   0.9132320899999999  0.3684918400000000  0.8236005700000000   0.4190726400000000  0.2616809200000000  0.7266694100000000   0.0867679100000000  0.8684918400000000  0.1763994300000000   0.5809273600000000  0.7616809200000000  0.2733305900000000   0.3524531000000000  0.5527061600000001  0.9809967700000000   0.4009904200000000  0.2533903500000000  0.2968355800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     3     3     2 0.000 0.000 0.000