# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d50fb815-eaeb-4459-9057-723a9e697a5e/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 K5Ag2(AsSe3)3 / Pnma (62) / materials id 570836](https://mdr.nims.go.jp/datasets/ec835728-c791-4e84-b08f-b89ee4e9a069)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 K Ag As Se   1.0    12.4897139199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4775320700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9811523700000002 K Ag As Se  20   8  12  36Direct   0.0256593400000000  0.9209730600000000  0.1684667900000000   0.4743406600000000  0.0790269400000000  0.6684667900000000   0.8307753800000000  0.7500000000000000  0.4917754200000000   0.1692246200000000  0.2500000000000000  0.5082245800000000   0.6750609900000000  0.9263304600000000  0.9940715700000000   0.3249390100000000  0.0736695400000000  0.0059284300000000   0.6692246200000000  0.2500000000000000  0.9917754200000000   0.1750609900000000  0.9263304600000000  0.5059284300000000   0.9743406600000000  0.0790269400000000  0.8315332100000000   0.3249390100000000  0.4263304600000000  0.0059284300000000   0.3307753800000000  0.7500000000000000  0.0082245800000000   0.9743406600000000  0.4209730600000000  0.8315332100000000   0.6750609900000000  0.5736695400000000  0.9940715700000000   0.4743406600000000  0.4209730600000000  0.6684667900000000   0.8249390100000000  0.0736695400000000  0.4940715700000000   0.5256593400000000  0.5790269400000000  0.3315332100000000   0.5256593400000000  0.9209730600000000  0.3315332100000000   0.0256593400000000  0.5790269400000000  0.1684667900000000   0.8249390100000000  0.4263304600000000  0.4940715700000000   0.1750609900000000  0.5736695400000000  0.5059284300000000   0.7605259300000000  0.5872218900000000  0.7119059200000000   0.2394740700000000  0.0872218900000000  0.2880940800000000   0.7394740700000000  0.0872218900000000  0.2119059200000000   0.2394740700000000  0.4127781100000000  0.2880940800000000   0.2605259300000000  0.5872218900000000  0.7880940800000000   0.7394740700000000  0.4127781100000000  0.2119059200000000   0.7605259300000000  0.9127781100000000  0.7119059200000000   0.2605259300000000  0.9127781100000000  0.7880940800000000   0.0184650000000000  0.7500000000000000  0.9127032800000000   0.4690401100000000  0.2500000000000000  0.2213693100000000   0.5309598900000000  0.7500000000000000  0.7786306900000000   0.2475523800000000  0.2500000000000000  0.7980221300000000   0.0309598900000000  0.7500000000000000  0.7213693100000000   0.9690401100000000  0.2500000000000000  0.2786306900000000   0.4815350000000000  0.2500000000000000  0.4127032800000000   0.5184650000000000  0.7500000000000000  0.5872967200000000   0.7475523800000000  0.2500000000000000  0.7019778700000000   0.9815350000000000  0.2500000000000000  0.0872967200000000   0.7524476200000000  0.7500000000000000  0.2019778700000000   0.2524476200000000  0.7500000000000000  0.2980221300000000   0.2158827500000000  0.7500000000000000  0.6783370600000000   0.9602456800000000  0.5925331800000000  0.6509718099999999   0.4602456800000000  0.9074668200000000  0.8490281900000000   0.8744749600000000  0.0986903600000000  0.0644702100000000   0.4602456800000000  0.5925331800000000  0.8490281900000000   0.9260191799999999  0.2500000000000000  0.6549659600000000   0.2066314500000000  0.0971603500000000  0.7050468900000000   0.0397543200000000  0.4074668200000000  0.3490281900000000   0.2066314500000000  0.4028396500000000  0.7050468900000000   0.1405006300000000  0.2500000000000000  0.9387894800000000   0.3594993700000000  0.7500000000000000  0.4387894800000000   0.5739808200000001  0.7500000000000000  0.1549659600000000   0.2933685500000000  0.5971603500000000  0.2050468900000000   0.6405006300000000  0.2500000000000000  0.5612105199999999   0.7158827500000000  0.7500000000000000  0.8216629400000000   0.8744749600000000  0.4013096400000000  0.0644702100000000   0.8594993700000000  0.7500000000000000  0.0612105200000000   0.4260191800000000  0.2500000000000000  0.8450340400000000   0.6255250400000000  0.5986903600000000  0.5644702100000000   0.0739808200000000  0.7500000000000000  0.3450340400000000   0.1255250400000000  0.9013096400000000  0.9355297900000000   0.7066314499999999  0.0971603500000000  0.7949531100000000   0.9602456800000000  0.9074668200000000  0.6509718099999999   0.6255250400000000  0.9013096400000000  0.5644702100000000   0.3744749600000000  0.4013096400000000  0.4355297900000000   0.5397543200000000  0.4074668200000000  0.1509718100000000   0.2933685500000000  0.9028396500000000  0.2050468900000000   0.3744749600000000  0.0986903600000000  0.4355297900000000   0.1255250400000000  0.5986903600000000  0.9355297900000000   0.5397543200000000  0.0925331800000000  0.1509718100000000   0.7933685500000001  0.9028396500000000  0.2949531100000000   0.7933685500000001  0.5971603500000000  0.2949531100000000   0.2841172500000000  0.2500000000000000  0.1783370600000000   0.0397543200000000  0.0925331800000000  0.3490281900000000   0.7841172500000000  0.2500000000000000  0.3216629400000000   0.7066314499999999  0.4028396500000000  0.7949531100000000vasp-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     2     2     1 0.000 0.000 0.000