# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5d78e3a-f334-48c0-bbf6-5a509794423d/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 Cs5Ti6AgSe27 / P31c (159) / materials id 16000](https://mdr.nims.go.jp/datasets/24d522e2-ec81-4f2a-b36a-ece6c9aff3f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  54</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   2</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  10</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Ti Se Ag Cs   1.0    13.5765709599999997    0.0000000000000000    0.0000000000000000    -6.7882854899999998   11.7576553399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7631539899999993 Ti Se Ag Cs  12  54   2  10Direct   0.0196910300000000  0.3410704800000000  0.3945283500000000   0.9813519000000001  0.3084789800000000  0.6336757600000000   0.6915210199999999  0.6728729200000000  0.6336757600000000   0.3271270800000000  0.0186481000000000  0.6336757600000000   0.3084789800000000  0.9813519000000001  0.1336757600000000   0.6728729200000000  0.6915210199999999  0.1336757600000000   0.0186481000000000  0.3271270800000000  0.1336757600000000   0.9803089699999999  0.3213794400000000  0.8945283500000000   0.6786205599999999  0.6589295200000000  0.8945283500000000   0.3410704800000000  0.0196910300000000  0.8945283500000000   0.3213794400000000  0.9803089699999999  0.3945283500000000   0.6589295200000000  0.6786205599999999  0.3945283500000000   0.1611106400000000  0.3514499600000000  0.0060884700000000   0.4763669300000000  0.1808214800000000  0.1763673700000000   0.8191785200000000  0.2955454600000000  0.1763673700000000   0.7044545400000000  0.5236330700000000  0.1763673700000000   0.1808214800000000  0.4763669300000000  0.6763673700000000   0.2955454600000000  0.8191785200000000  0.6763673700000000   0.5236330700000000  0.7044545400000000  0.6763673700000000   0.5290397400000000  0.1293106200000000  0.3919477200000000   0.8706893800000000  0.3997291300000000  0.3919477200000000   0.6002708700000000  0.4709602600000000  0.3919477200000000   0.1293106200000000  0.5290397400000000  0.8919477200000000   0.3997291300000000  0.8706893800000000  0.8919477200000000   0.9912909200000000  0.4684869400000000  0.0210119500000000   0.5315130600000000  0.5228039799999999  0.0210119500000000   0.4771960200000000  0.0087090800000000  0.0210119500000000   0.4684869400000000  0.9912909200000000  0.5210119500000000   0.5228039799999999  0.5315130600000000  0.5210119500000000   0.0087090800000000  0.4771960200000000  0.5210119500000000   0.0998669800000000  0.1986535300000000  0.1178869700000000   0.8013464700000000  0.9012134600000000  0.1178869700000000   0.0987865400000000  0.9001330200000000  0.1178869700000000   0.1986535300000000  0.0998669800000000  0.6178869700000000   0.9012134600000000  0.8013464700000000  0.6178869700000000   0.9001330200000000  0.0987865400000000  0.6178869700000000   0.0764970000000000  0.1879494100000000  0.3857142500000000   0.8120505900000000  0.8885475899999999  0.3857142500000000   0.1114524100000000  0.9235030000000000  0.3857142500000000   0.1879494100000000  0.0764970000000000  0.8857142500000000   0.8885475899999999  0.8120505900000000  0.8857142500000000   0.9235030000000000  0.1114524100000000  0.8857142500000000   0.1425324200000000  0.4673165700000000  0.2614494200000000   0.5326834300000001  0.6752158500000001  0.2614494200000000   0.3247841500000000  0.8574675800000000  0.2614494200000000   0.4673165700000000  0.1425324200000000  0.7614494199999999   0.6752158500000001  0.5326834300000001  0.7614494199999999   0.8574675800000000  0.3247841500000000  0.7614494199999999   0.4709602600000000  0.6002708700000000  0.8919477200000000   0.6485500399999999  0.8096606800000000  0.0060884700000000   0.1903393200000000  0.8388893600000000  0.0060884700000000   0.3514499600000000  0.1611106400000000  0.5060884700000000   0.8096606800000000  0.6485500399999999  0.5060884700000000   0.8388893600000000  0.1903393200000000  0.5060884700000000   0.2974333300000000  0.1010897200000000  0.2679581500000000   0.8989102800000000  0.1963436100000000  0.2679581500000000   0.8036563900000000  0.7025666699999999  0.2679581500000000   0.1010897200000000  0.2974333300000000  0.7679581500000000   0.6687884800000000  0.8211640300000000  0.5148121400000000   0.7025666699999999  0.8036563900000000  0.7679581500000000   0.3312115200000000  0.1523755400000000  0.0148121400000000   0.8476244600000000  0.1788359700000000  0.0148121400000000   0.8211640300000000  0.6687884800000000  0.0148121400000000   0.1523755400000000  0.3312115200000000  0.5148121400000000   0.1788359700000000  0.8476244600000000  0.5148121400000000   0.1963436100000000  0.8989102800000000  0.7679581500000000   0.0000000000000000  0.0000000000000000  0.5076610100000001   0.0000000000000000  0.0000000000000000  0.0076610100000000   0.6500740899999999  0.0282775100000000  0.7503365000000000   0.3333333300000000  0.6666666700000000  0.4540482900000000   0.6666666700000000  0.3333333300000000  0.5818295499999999   0.3333333300000000  0.6666666700000000  0.0818295500000000   0.6666666700000000  0.3333333300000000  0.9540482900000000   0.9717224900000000  0.6217965700000000  0.7503365000000000   0.3782034300000000  0.3499259100000000  0.7503365000000000   0.0282775100000000  0.6500740899999999  0.2503365000000000   0.6217965700000000  0.9717224900000000  0.2503365000000000   0.3499259100000000  0.3782034300000000  0.2503365000000000vasp-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