# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be1a9a65-782a-4195-b621-06269ff31c20/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 CuSbPbS3 / Pmn2_1 (31) / materials id 649774](https://mdr.nims.go.jp/datasets/0de150a3-3e98-47ba-ac1f-66af6bd583a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 = 479.242400     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 = 479.242400     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 Cu Sb Pb S   1.0     7.7687020799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0196098300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5144673999999991 Cu Sb Pb S   4   4   4  12Direct   0.2447887300000000  0.2818584600000000  0.4302645400000000   0.7447887300000000  0.7181415400000000  0.9302645400000000   0.7552112700000000  0.2818584600000000  0.4302645400000000   0.2552112700000000  0.7181415400000000  0.9302645400000000   0.5000000000000000  0.0729909400000000  0.0501819600000000   0.0000000000000000  0.9270090600000001  0.5501819600000000   0.5000000000000000  0.4889047400000000  0.6645046500000000   0.0000000000000000  0.5110952600000001  0.1645046500000000   0.5000000000000000  0.9254214199999999  0.4971171600000000   0.0000000000000000  0.0745785800000000  0.9971171599999999   0.5000000000000000  0.5666488900000000  0.1843776000000000   0.0000000000000000  0.4333511100000000  0.6843775999999999   0.0000000000000000  0.7665866200000000  0.8005001800000000   0.0000000000000000  0.2357064900000000  0.2929593000000000   0.2644993500000000  0.5697697100000000  0.4817917700000000   0.5000000000000000  0.7642935100000000  0.7929593000000000   0.2355006500000000  0.4302302900000000  0.9817917700000000   0.7623957100000001  0.1088055100000000  0.6464265800000000   0.7355006500000000  0.5697697100000000  0.4817917700000000   0.2376042900000000  0.1088055100000000  0.6464265800000000   0.7644993500000000  0.4302302900000000  0.9817917700000000   0.2623957100000000  0.8911944900000000  0.1464265800000000   0.5000000000000000  0.2334133800000000  0.3005001800000000   0.7376042899999999  0.8911944900000000  0.1464265800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2     2 0.000 0.000 0.000