# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c23e44ed-25e0-4183-a32e-5dab9d3f1d4e/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 K3SrPCO7 / P2_1/m (11) / materials id 772777](https://mdr.nims.go.jp/datasets/563a0e3a-ce31-419f-8daa-f2f52c4ae963)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 K Sr P C O   1.0     5.6665353500000002    0.0000000000000000   -0.0069353800000000     0.0000000000000000    7.4643815499999997    0.0000000000000000    -0.1571032300000000    0.0000000000000000    9.9982724800000007 K Sr P C O   6   2   2   2  14Direct   0.2429811800000000  0.7500000000000000  0.9188485100000000   0.7465311600000000  0.9963788700000000  0.7480407600000001   0.7465311600000000  0.5036211300000000  0.7480407600000001   0.2534688400000000  0.4963788700000000  0.2519592400000000   0.2534688400000000  0.0036211300000000  0.2519592400000000   0.7570188200000000  0.2500000000000000  0.0811514900000000   0.2247376400000000  0.2500000000000000  0.6239245099999999   0.7752623600000000  0.7500000000000000  0.3760754900000000   0.2955283400000000  0.7500000000000000  0.5904076899999999   0.7044716600000001  0.2500000000000000  0.4095923100000000   0.2511887800000000  0.2500000000000000  0.9247411500000000   0.7488112200000000  0.7500000000000000  0.0752588500000000   0.7373822999999999  0.7500000000000000  0.9458906200000000   0.0471691200000000  0.2500000000000000  0.8627857300000000   0.4435921100000000  0.2500000000000000  0.8549446400000000   0.2140329900000000  0.9197207200000000  0.6675296200000000   0.2140329900000000  0.5802792800000001  0.6675296200000000   0.5700457900000000  0.7500000000000000  0.5848622400000000   0.8044037800000000  0.2500000000000000  0.5557459400000000   0.1955962200000000  0.7500000000000000  0.4442540600000000   0.4299542100000000  0.2500000000000000  0.4151377600000000   0.7859670100000000  0.4197207200000000  0.3324703800000000   0.7859670100000000  0.0802792800000000  0.3324703800000000   0.5564078900000000  0.7500000000000000  0.1450553600000000   0.9528308800000000  0.7500000000000000  0.1372142700000000   0.2626177000000000  0.2500000000000000  0.0541093800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000