# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92017f2c-a98d-4d66-b723-9bc66a491c3c/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 Ag3SnP7 / P2_1/m (11) / materials id 29849](https://mdr.nims.go.jp/datasets/5dd8d5f2-c85b-4b76-8176-6d58d5c45ce0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  56</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 = 387.224500     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 = 387.224500     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 Sn Ag P   1.0     6.3157109000000000    0.0000000000000000    0.0025367700000000     0.0000000000000000   10.9983423200000008    0.0000000000000000    -2.0309280900000002    0.0000000000000000    6.1440773999999996 Sn Ag P   2   6  14Direct   0.1911343900000000  0.2500000000000000  0.9575416200000000   0.8088656100000000  0.7500000000000000  0.0424583800000000   0.5735733599999999  0.2500000000000000  0.3245875400000000   0.4264266400000000  0.7500000000000000  0.6754124600000000   0.1916847500000000  0.1025625500000000  0.3142783300000000   0.8083152500000000  0.6025625500000000  0.6857216699999999   0.8083152500000000  0.8974374500000000  0.6857216699999999   0.1916847500000000  0.3974374500000000  0.3142783300000000   0.6666410199999999  0.0791081800000000  0.8401541900000000   0.3333589800000000  0.5791081800000000  0.1598458100000000   0.3333589800000000  0.9208918200000000  0.1598458100000000   0.6666410199999999  0.4208918200000000  0.8401541900000000   0.7805236100000000  0.0908756800000000  0.1964581500000000   0.2194763900000000  0.5908756800000000  0.8035418500000000   0.2194763900000000  0.9091243200000000  0.8035418500000000   0.7805236100000000  0.4091243200000000  0.1964581500000000   0.3017883100000000  0.0903598400000000  0.7124603600000000   0.6982116899999999  0.5903598400000001  0.2875396400000000   0.6982116899999999  0.9096401600000000  0.2875396400000000   0.3017883100000000  0.4096401600000000  0.7124603600000000   0.7678319000000000  0.2500000000000000  0.7215218600000000   0.2321681000000000  0.7500000000000000  0.2784781400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3 0.000 0.000 0.000