# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5257129a-8c56-4aa0-8895-6f47ecd4f559/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 KY(PSe3)2 / P2_12_12_1 (19) / materials id 571057](https://mdr.nims.go.jp/datasets/82a2f3a0-f31b-48fc-84f0-5611bfee6472)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 = 331.552000     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 Y P Se   1.0     6.7144514900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3426195999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.4680078999999999 K Y P Se   4   4   8  24Direct   0.1225696000000000  0.5206065500000000  0.9969403900000000   0.3774304000000000  0.4793934500000000  0.4969403900000000   0.6225696000000001  0.9793934500000000  0.0030596100000000   0.8774303999999999  0.0206065500000000  0.5030596100000000   0.7164717400000000  0.8159948100000000  0.2488747300000000   0.2164717400000000  0.6840051899999999  0.7511252700000000   0.7835282600000000  0.1840051900000000  0.7488747300000000   0.2835282600000000  0.3159948100000000  0.2511252700000000   0.8253481300000001  0.4517599100000000  0.6095518200000001   0.3061663900000000  0.1798100300000000  0.8350197699999999   0.8061663900000000  0.3201899700000000  0.1649802300000000   0.1746518700000000  0.9517599100000000  0.8904481800000000   0.1938336100000000  0.8201899699999999  0.3350197700000000   0.6938336100000000  0.6798100300000001  0.6649802300000001   0.6746518699999999  0.5482400900000000  0.1095518200000000   0.3253481300000000  0.0482400900000000  0.3904481800000000   0.6309603699999999  0.5550754200000000  0.7579857400000000   0.8824318400000000  0.5445020300000001  0.5158074000000000   0.9090551600000000  0.7260575000000000  0.3720262100000000   0.1309603700000000  0.9449245800000000  0.2420142600000000   0.1175681600000000  0.0445020300000000  0.9841926000000000   0.0909448400000000  0.2260575000000000  0.1279737900000000   0.5603416000000000  0.1176154300000000  0.1677408500000000   0.8911601000000000  0.7660488700000000  0.1199276800000000   0.0806736200000000  0.3694048500000000  0.6703148800000001   0.5806736200000000  0.1305951500000000  0.3296851200000000   0.6175681600000000  0.4554979700000000  0.0158074000000000   0.3911601000000000  0.7339511300000000  0.8800723200000000   0.4193263800000000  0.6305951500000000  0.1703148800000000   0.4396584000000000  0.6176154300000001  0.3322591500000000   0.3690396300000000  0.0550754200000000  0.7420142599999999   0.8690396300000001  0.4449245800000000  0.2579857400000000   0.1088399000000000  0.2660488700000000  0.3800723200000000   0.9193263800000000  0.8694048500000000  0.8296851199999999   0.9396584000000000  0.8823845700000000  0.6677408499999999   0.6088399000000000  0.2339511300000000  0.6199276800000000   0.5909448400000000  0.2739425000000000  0.8720262100000000   0.4090551600000000  0.7739425000000000  0.6279737900000000   0.3824318400000000  0.9554979700000000  0.4841926000000000   0.0603416000000000  0.3823845700000000  0.8322591500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     1 0.000 0.000 0.000