# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d53a2e14-2666-4928-9f09-14e4a6778b09/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 Ag5Te2Cl / Pnma (62) / materials id 573465](https://mdr.nims.go.jp/datasets/8cf2f1ca-ab1b-470c-be75-acafea2e2a51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/POSCAR-unitcell Ag Te Cl   1.0     7.3891915600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8651747600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5901571800000003 Ag Te Cl  40  16   8Direct   0.6210354700000000  0.9264234099999999  0.0787359000000000   0.4858522400000000  0.6407701200000000  0.8866338800000000   0.3789645300000000  0.0735765900000000  0.9212641000000000   0.0141477600000000  0.3592298800000000  0.3866338800000000   0.8713059300000000  0.8961772500000000  0.9200875200000000   0.8789645300000000  0.4264234100000000  0.5787359000000001   0.3713059300000000  0.6038227500000000  0.5799124800000000   0.6286940700000000  0.3961772500000000  0.4200875200000000   0.8789645300000000  0.0735765900000000  0.5787359000000001   0.1286940700000000  0.1038227500000000  0.0799124800000000   0.1210354700000000  0.9264234099999999  0.4212641000000000   0.9361593700000000  0.7500000000000000  0.4332472400000000   0.9858522400000000  0.6407701200000000  0.6133661200000000   0.7725933600000000  0.3537195600000000  0.7914017600000001   0.4361593700000000  0.7500000000000000  0.0667527600000000   0.2274066400000000  0.8537195600000000  0.2085982400000000   0.0638406300000000  0.2500000000000000  0.5667527600000000   0.5638406300000001  0.2500000000000000  0.9332472400000000   0.3580016300000000  0.2500000000000000  0.3910929500000000   0.6210354700000000  0.5735765900000001  0.0787359000000000   0.8580016300000000  0.2500000000000000  0.1089070500000000   0.7274066400000000  0.8537195600000000  0.2914017600000000   0.8713059300000000  0.6038227500000000  0.9200875200000000   0.4858522400000000  0.8592298800000000  0.8866338800000000   0.3789645300000000  0.4264234100000000  0.9212641000000000   0.1419983700000000  0.7500000000000000  0.8910929500000000   0.2274066400000000  0.6462804400000000  0.2085982400000000   0.1286940700000000  0.3961772500000000  0.0799124800000000   0.2725933600000000  0.1462804400000000  0.7085982399999999   0.6419983700000000  0.7500000000000000  0.6089070500000000   0.5141477600000000  0.3592298800000000  0.1133661200000000   0.7725933600000000  0.1462804400000000  0.7914017600000001   0.0141477600000000  0.1407701200000000  0.3866338800000000   0.1210354700000000  0.5735765900000001  0.4212641000000000   0.9858522400000000  0.8592298800000000  0.6133661200000000   0.3713059300000000  0.8961772500000000  0.5799124800000000   0.7274066400000000  0.6462804400000000  0.2914017600000000   0.6286940700000000  0.1038227500000000  0.4200875200000000   0.5141477600000000  0.1407701200000000  0.1133661200000000   0.2725933600000000  0.3537195600000000  0.7085982399999999   0.7390796300000000  0.2500000000000000  0.3028342900000000   0.2902374300000000  0.4152385100000000  0.5142364699999999   0.1945512500000000  0.2500000000000000  0.8739796600000000   0.7097625700000000  0.9152385100000000  0.4857635300000000   0.6945512500000000  0.2500000000000000  0.6260203400000000   0.2390796300000000  0.2500000000000000  0.1971657100000000   0.7902374300000000  0.0847614900000000  0.9857635300000001   0.3054487500000000  0.7500000000000000  0.3739796600000000   0.2097625700000000  0.5847614900000000  0.0142364700000000   0.2097625700000000  0.9152385100000000  0.0142364700000000   0.7902374300000000  0.4152385100000000  0.9857635300000001   0.8054487500000000  0.7500000000000000  0.1260203400000000   0.2902374300000000  0.0847614900000000  0.5142364699999999   0.7609203700000000  0.7500000000000000  0.8028342900000001   0.2609203700000000  0.7500000000000000  0.6971657099999999   0.7097625700000000  0.5847614900000000  0.4857635300000000   0.9963074200000001  0.5001737300000000  0.2505286000000000   0.5036925799999998  0.4998262700000000  0.7505286000000000   0.5036925799999998  0.0001737300000000  0.7505286000000000   0.4963074200000000  0.9998262700000000  0.2494714000000000   0.4963074200000000  0.5001737300000000  0.2494714000000000   0.0036925800000000  0.4998262700000000  0.7494714000000000   0.0036925800000000  0.0001737300000000  0.7494714000000000   0.9963074200000001  0.9998262700000000  0.2505286000000000vasp-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     1     1 0.000 0.000 0.000