# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15ecc95d-c97d-4eef-9b9e-8767c21390e6/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 KZn4(PO4)3 / Pccn (56) / materials id 560419](https://mdr.nims.go.jp/datasets/abc9fe2c-7ddb-4488-b540-3079d0cdf31d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell K Zn P O   1.0     8.1777764699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9193150499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6452397199999993 K Zn P O   4  16  12  48Direct   0.2500000000000000  0.2500000000000000  0.1929413200000000   0.7500000000000000  0.7500000000000000  0.8070586800000000   0.7500000000000000  0.7500000000000000  0.3070586800000000   0.2500000000000000  0.2500000000000000  0.6929413200000001   0.1060559800000000  0.9482918500000000  0.6918325100000000   0.3939440200000000  0.9482918500000000  0.1918325100000000   0.6060559800000000  0.0517081500000000  0.8081674900000000   0.9123741300000000  0.1451070000000000  0.0039014000000000   0.0876258700000000  0.8548930000000000  0.9960985999999999   0.9123741300000000  0.3548930000000000  0.5039014000000002   0.8939440200000000  0.0517081500000000  0.3081674900000000   0.0876258700000000  0.6451070000000000  0.4960986000000000   0.6060559800000000  0.4482918500000000  0.3081674900000000   0.3939440200000000  0.5517081500000001  0.6918325100000000   0.5876258700000000  0.1451070000000000  0.5039014000000002   0.4123741300000000  0.8548930000000000  0.4960986000000000   0.8939440200000000  0.4482918500000000  0.8081674900000000   0.1060559800000000  0.5517081500000001  0.1918325100000000   0.5876258700000000  0.3548930000000000  0.0039014000000000   0.4123741300000000  0.6451070000000000  0.9960985999999999   0.7456645600000000  0.5648184000000001  0.5658115400000000   0.2543354400000000  0.4351816000000000  0.4341884600000000   0.7543354400000000  0.5648184000000001  0.0658115400000000   0.7500000000000000  0.2500000000000000  0.2462051800000000   0.2500000000000000  0.7500000000000000  0.2537948200000000   0.2456645600000000  0.4351816000000000  0.9341884600000000   0.2500000000000000  0.7500000000000000  0.7537948200000000   0.7543354400000000  0.9351815999999999  0.5658115400000000   0.7456645600000000  0.9351815999999999  0.0658115400000000   0.2543354400000000  0.0648184000000000  0.9341884600000000   0.2456645600000000  0.0648184000000000  0.4341884600000000   0.7500000000000000  0.2500000000000000  0.7462051800000000   0.4038827900000000  0.7624410500000001  0.3429049300000000   0.1172940600000000  0.0880224000000000  0.3229949100000000   0.8827059400000000  0.9119775999999999  0.6770050900000000   0.8691082400000000  0.6487388800000000  0.5647818000000000   0.8691082400000000  0.8512611200000000  0.0647818000000000   0.2361405500000000  0.8396739200000000  0.1550326600000000   0.2638594500000000  0.6603260799999999  0.1550326600000000   0.6707589500000000  0.5518815100000001  0.4220622400000000   0.3292410500000000  0.0518815100000000  0.0779377600000000   0.6599615500000000  0.4696723400000000  0.1091692100000000   0.7638594500000000  0.1603260800000000  0.8449673400000000   0.3827059400000000  0.4119776000000000  0.3229949100000000   0.9038827900000000  0.2624410500000000  0.6570950700000000   0.6172940600000000  0.9119775999999999  0.1770050900000000   0.6707589500000000  0.9481184900000000  0.9220622400000000   0.1707589500000000  0.4481184900000000  0.0779377600000000   0.8292410500000000  0.5518815100000001  0.9220622400000000   0.0961172100000000  0.7624410500000001  0.8429049300000000   0.6172940600000000  0.5880224000000001  0.6770050900000000   0.8400384500000000  0.0303276600000000  0.1091692100000000   0.8827059400000000  0.5880224000000001  0.1770050900000000   0.3691082400000000  0.3512611200000000  0.9352182000000000   0.5961172100000001  0.2375589500000000  0.6570950700000000   0.3827059400000000  0.0880224000000000  0.8229949100000000   0.3292410500000000  0.4481184900000000  0.5779377600000000   0.3691082400000000  0.1487388800000000  0.4352182000000000   0.1308917600000000  0.3512611200000000  0.4352182000000000   0.6308917600000000  0.8512611200000000  0.5647818000000000   0.1599615500000000  0.5303276600000000  0.3908307900000000   0.6599615500000000  0.0303276600000000  0.6091692100000000   0.1707589500000000  0.0518815100000000  0.5779377600000000   0.8400384500000000  0.4696723400000000  0.6091692100000000   0.5961172100000001  0.2624410500000000  0.1570950700000000   0.2361405500000000  0.6603260799999999  0.6550326600000000   0.1599615500000000  0.9696723400000000  0.8908307900000000   0.1308917600000000  0.1487388800000000  0.9352182000000000   0.7361405500000000  0.3396739200000000  0.8449673400000000   0.0961172100000000  0.7375589499999999  0.3429049300000000   0.3400384500000000  0.9696723400000000  0.3908307900000000   0.6308917600000000  0.6487388800000000  0.0647818000000000   0.9038827900000000  0.2375589500000000  0.1570950700000000   0.7361405500000000  0.1603260800000000  0.3449673400000000   0.4038827900000000  0.7375589499999999  0.8429049300000000   0.8292410500000000  0.9481184900000000  0.4220622400000000   0.7638594500000000  0.3396739200000000  0.3449673400000000   0.3400384500000000  0.5303276600000000  0.8908307900000000   0.1172940600000000  0.4119776000000000  0.8229949100000000   0.2638594500000000  0.8396739200000000  0.6550326600000000vasp-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     2     1     2 0.000 0.000 0.000