# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5180d45-2118-4ddd-80df-44b1e6ebb52c/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 K3Bi2(PO4)3 / C2/c (15) / materials id 560420](https://mdr.nims.go.jp/datasets/ac3e3c98-66c1-400b-8dd0-a0697099a56f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Bi P O   1.0    13.7620300100000001    0.0000000000000000    0.0492994600000000     0.0000000000000000   13.4157357099999999    0.0000000000000000    -2.8712770700000001    0.0000000000000000    6.1847090400000004 K Bi P O  12   8  12  48Direct   0.0000000000000000  0.9852522000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0147478000000000  0.2500000000000000   0.0000000000000000  0.7240459400000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2759540600000000  0.2500000000000000   0.5000000000000000  0.4852522000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5147478000000000  0.2500000000000000   0.5000000000000000  0.2240459400000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7759540600000000  0.2500000000000000   0.7392716400000000  0.6460669299999999  0.1701266300000000   0.7392716400000000  0.3539330700000000  0.6701266299999999   0.2607283600000000  0.6460669299999999  0.3298733700000000   0.2607283600000000  0.3539330700000000  0.8298733700000001   0.2392716400000000  0.1460669300000000  0.1701266300000000   0.2392716400000000  0.8539330700000000  0.6701266299999999   0.7607283600000000  0.1460669300000000  0.3298733700000000   0.7607283600000000  0.8539330700000000  0.8298733700000001   0.2590294800000000  0.3945274500000000  0.3636310500000000   0.0000000000000000  0.2452266100000000  0.7500000000000000   0.0000000000000000  0.7547733900000000  0.2500000000000000   0.7409705200000001  0.3945274500000000  0.1363689500000000   0.7409705200000001  0.6054725500000000  0.6363689500000000   0.2590294800000000  0.6054725500000000  0.8636310500000000   0.7590294800000000  0.8945274500000000  0.3636310500000000   0.5000000000000000  0.7452266100000000  0.7500000000000000   0.5000000000000000  0.2547733900000000  0.2500000000000000   0.2409705200000000  0.8945274500000000  0.1363689500000000   0.2409705200000000  0.1054725500000000  0.6363689500000000   0.7590294800000000  0.1054725500000000  0.8636310500000000   0.9287478700000000  0.6874319700000000  0.3190462900000000   0.6729072100000000  0.3372098500000000  0.9229244200000000   0.9343211100000000  0.1744452900000000  0.5567766900000000   0.0656788900000000  0.1744452900000000  0.9432233100000000   0.7673535900000000  0.6783833600000000  0.8327399000000000   0.9343211100000000  0.8255547100000000  0.0567766900000000   0.3276801000000000  0.5190356600000000  0.8384745100000000   0.6723199000000000  0.4809643400000000  0.1615254900000000   0.1559026800000000  0.5671478599999999  0.8737382200000000   0.6729072100000000  0.6627901500000000  0.4229244200000000   0.1559026800000000  0.4328521400000000  0.3737382200000000   0.2326464100000000  0.6783833600000000  0.6672601000000000   0.3276801000000000  0.4809643400000000  0.3384745100000000   0.0712521300000000  0.3125680300000000  0.6809537100000000   0.3270927900000000  0.3372098500000000  0.5770755800000000   0.3270927900000000  0.6627901500000000  0.0770755800000000   0.9287478700000000  0.3125680300000000  0.8190462900000000   0.6723199000000000  0.5190356600000000  0.6615254900000000   0.2326464100000000  0.3216166400000000  0.1672601000000000   0.8440973200000000  0.5671478599999999  0.6262617800000000   0.7673535900000000  0.3216166400000000  0.3327399000000000   0.8440973200000000  0.4328521400000000  0.1262617800000000   0.0712521300000000  0.6874319700000000  0.1809537100000000   0.0656788900000000  0.8255547100000000  0.4432233100000000   0.4287478700000000  0.1874319700000000  0.3190462900000000   0.1729072100000000  0.8372098500000000  0.9229244200000000   0.4343211100000000  0.6744452900000000  0.5567766900000000   0.5656788900000000  0.6744452900000000  0.9432233100000000   0.2673535900000000  0.1783833600000000  0.8327399000000000   0.4343211100000000  0.3255547100000000  0.0567766900000000   0.8276801000000000  0.0190356600000000  0.8384745100000000   0.1723199000000000  0.9809643400000000  0.1615254900000000   0.6559026800000001  0.0671478600000000  0.8737382200000000   0.1729072100000000  0.1627901500000000  0.4229244200000000   0.6559026800000001  0.9328521400000001  0.3737382200000000   0.7326464100000001  0.1783833600000000  0.6672601000000000   0.8276801000000000  0.9809643400000000  0.3384745100000000   0.5712521300000000  0.8125680300000000  0.6809537100000000   0.8270927900000000  0.8372098500000000  0.5770755800000000   0.8270927900000000  0.1627901500000000  0.0770755800000000   0.4287478700000000  0.8125680300000000  0.8190462900000000   0.1723199000000000  0.0190356600000000  0.6615254900000000   0.7326464100000001  0.8216166400000000  0.1672601000000000   0.3440973200000000  0.0671478600000000  0.6262617800000000   0.2673535900000000  0.8216166400000000  0.3327399000000000   0.3440973200000000  0.9328521400000001  0.1262617800000000   0.5712521300000000  0.1874319700000000  0.1809537100000000   0.5656788900000000  0.3255547100000000  0.4432233100000000vasp-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     3 0.000 0.000 0.000