# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8907a72a-5cbb-48fc-ae39-05800e586315/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 LaSeO3F / P2_1/c (14) / materials id 555955](https://mdr.nims.go.jp/datasets/29d764a6-635f-42b5-a0d1-bfd77bf706e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 La Se O F   1.0    17.9758055200000015    0.0000000000000000   -0.0015758800000000     0.0000000000000000    7.1123689499999996    0.0000000000000000    -0.9858620900000000    0.0000000000000000    8.3694702599999999 La Se O F  12  12  36  12Direct   0.1531231800000000  0.3304556200000000  0.6190028800000000   0.9539710800000000  0.3238811900000000  0.8021038300000000   0.9539710800000000  0.1761188100000000  0.3021038300000000   0.8468768200000000  0.8304556199999999  0.8809971200000000   0.1531231800000000  0.1695443800000000  0.1190028800000000   0.5486135500000000  0.8194952900000000  0.8134102900000000   0.4513864500000000  0.3194952900000000  0.6865897100000000   0.5486135500000000  0.6805047100000000  0.3134102900000000   0.0460289200000000  0.8238811900000000  0.6978961699999999   0.8468768200000000  0.6695443800000001  0.3809971200000000   0.0460289200000000  0.6761188100000000  0.1978961700000000   0.4513864500000000  0.1805047100000000  0.1865897100000000   0.3031026200000000  0.0947796200000000  0.9076053300000000   0.6009859000000000  0.3207779900000000  0.9789099100000000   0.8030417700000000  0.1770394100000000  0.5240121300000000   0.3990141000000000  0.8207779900000001  0.5210900900000000   0.6968973800000000  0.5947796200000000  0.5923946700000000   0.8030417700000000  0.3229605900000000  0.0240121300000000   0.3990141000000000  0.6792220099999999  0.0210900900000000   0.6968973800000000  0.9052203800000000  0.0923946700000000   0.1969582300000000  0.8229605900000000  0.4759878700000000   0.3031026200000000  0.4052203800000000  0.4076053300000000   0.6009859000000000  0.1792220100000000  0.4789099100000000   0.1969582300000000  0.6770394100000000  0.9759878700000000   0.8458512300000001  0.0171460600000000  0.4090680700000000   0.1703103200000000  0.8872363200000000  0.2835871200000000   0.1541487700000000  0.9828539400000000  0.5909319300000000   0.4406693000000000  0.9125103999999999  0.3669220300000000   0.8296896800000000  0.1127636800000000  0.7164128800000000   0.1703103200000000  0.6127636800000000  0.7835871200000000   0.8458512300000001  0.4828539400000000  0.9090680700000000   0.2288635400000000  0.2529013000000000  0.3769421900000000   0.8661794700000001  0.3611801800000000  0.5278586900000000   0.3028441700000000  0.0660695800000000  0.1091836000000000   0.4664325500000000  0.6466651800000001  0.5649634100000001   0.3807623200000000  0.2619038200000000  0.4139448000000000   0.4208810500000000  0.9671746500000000  0.6824201400000001   0.2288635400000000  0.2470987000000000  0.8769421900000000   0.5335674500000001  0.3533348200000000  0.4350365900000000   0.4208810500000000  0.5328253500000000  0.1824201400000000   0.7711364600000000  0.7529013000000000  0.1230578100000000   0.4664325500000000  0.8533348199999999  0.0649634100000000   0.6192376800000000  0.7619038200000000  0.0860552000000000   0.5593307000000001  0.4125104000000000  0.1330779700000000   0.5791189500000000  0.4671746500000000  0.8175798599999999   0.4406693000000000  0.5874896000000001  0.8669220300000000   0.1338205300000000  0.6388198199999999  0.4721413100000000   0.6192376800000000  0.7380961800000000  0.5860552000000000   0.7711364600000000  0.7470987000000000  0.6230578099999999   0.5335674500000001  0.1466651800000000  0.9350365899999999   0.6971558300000000  0.5660695800000000  0.3908164000000000   0.8296896800000000  0.3872363200000000  0.2164128800000000   0.1338205300000000  0.8611801800000000  0.9721413100000000   0.5593307000000001  0.0874896000000000  0.6330779700000000   0.8661794700000001  0.1388198200000000  0.0278586900000000   0.3807623200000000  0.2380961800000000  0.9139448000000000   0.5791189500000000  0.0328253500000000  0.3175798600000000   0.1541487700000000  0.5171460600000000  0.0909319300000000   0.6971558300000000  0.9339304200000000  0.8908164000000000   0.3028441700000000  0.4339304200000000  0.6091835999999999   0.9151694900000000  0.7143839100000000  0.6515950200000000   0.0356055200000000  0.4934249100000000  0.6510337800000000   0.9151694900000000  0.7856160900000000  0.1515950200000000   0.0848305100000000  0.2856160900000000  0.3484049800000000   0.9643944800000001  0.9934249100000000  0.8489662200000000   0.0356055200000000  0.0065750900000000  0.1510337800000000   0.0031983300000000  0.1464705000000000  0.5834990200000000   0.0031983300000000  0.3535295000000000  0.0834990200000000   0.0848305100000000  0.2143839100000000  0.8484049800000000   0.9968016700000000  0.8535295000000001  0.4165009800000000   0.9643944800000001  0.5065750900000000  0.3489662200000000   0.9968016700000000  0.6464704999999999  0.9165009800000000vasp-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     1     3     2 0.000 0.000 0.000