# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44484563-c142-4eb1-ab58-7640aca406a1/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 Lu(PO3)3 / P2_1/m (11) / materials id 768503](https://mdr.nims.go.jp/datasets/556c8c05-3c48-42fe-8174-28b7ad9d1dbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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>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 Lu P O   1.0     6.8957606100000000    0.0000000000000000    0.0066680700000000     0.0000000000000000    9.6305801199999994    0.0000000000000000    -0.3196522700000000    0.0000000000000000   10.8155838099999997 Lu P O   4  12  36Direct   0.6870113900000000  0.7500000000000000  0.5179658000000000   0.8256979400000000  0.7500000000000000  0.0375351700000000   0.1743020600000000  0.2500000000000000  0.9624648300000000   0.3129886100000000  0.2500000000000000  0.4820342000000000   0.6763806600000000  0.5367152100000000  0.7841573400000000   0.6763806600000000  0.9632847900000000  0.7841573400000000   0.6887467899999999  0.2500000000000000  0.8749464400000000   0.7348112600000001  0.5125173300000000  0.2676838100000000   0.7348112600000001  0.9874826700000000  0.2676838100000000   0.8251184700000000  0.2500000000000000  0.3996290800000000   0.1748815300000000  0.7500000000000000  0.6003709200000000   0.2651887400000000  0.0125173300000000  0.7323161899999999   0.2651887400000000  0.4874826700000000  0.7323161899999999   0.3112532100000000  0.7500000000000000  0.1250535600000000   0.3236193400000000  0.0367152100000000  0.2158426600000000   0.3236193400000000  0.4632847900000000  0.2158426600000000   0.5115613000000000  0.7500000000000000  0.0748820600000000   0.5516293700000000  0.0513701000000000  0.1924788900000000   0.5516293700000000  0.4486299000000000  0.1924788900000000   0.6239559200000000  0.2500000000000000  0.4481115400000000   0.6691786300000000  0.9118132200000000  0.3800594900000000   0.6691786300000000  0.5881867800000000  0.3800594900000000   0.7102556099999999  0.1267233900000000  0.7766310300000000   0.7102556099999999  0.3732766100000000  0.7766310300000000   0.7207795600000000  0.9061213100000000  0.6600087200000000   0.7207795600000000  0.5938786899999999  0.6600087200000000   0.7763184100000000  0.5957260600000001  0.8965912800000000   0.7763184100000000  0.9042739399999999  0.8965912800000000   0.8534226700000000  0.1233494300000000  0.3053172800000000   0.8534226700000000  0.3766505700000000  0.3053172800000000   0.8540335900000000  0.5897671200000000  0.1774077800000000   0.8540335900000000  0.9102328800000000  0.1774077800000000   0.8588372399999999  0.2500000000000000  0.9643023500000000   0.9957412800000000  0.2500000000000000  0.4879494100000000   0.0042587200000000  0.7500000000000000  0.5120505900000001   0.1411627600000000  0.7500000000000000  0.0356976500000000   0.1459664100000000  0.0897671200000000  0.8225922200000000   0.1459664100000000  0.4102328800000000  0.8225922200000000   0.1465773300000000  0.6233494300000000  0.6946827200000000   0.1465773300000000  0.8766505700000000  0.6946827200000000   0.2236815900000000  0.0957260600000000  0.1034087200000000   0.2236815900000000  0.4042739400000000  0.1034087200000000   0.2792204400000000  0.0938786900000000  0.3399912800000000   0.2792204400000000  0.4061213100000000  0.3399912800000000   0.2897443900000000  0.6267233900000000  0.2233689700000000   0.2897443900000000  0.8732766100000000  0.2233689700000000   0.3308213700000000  0.0881867800000000  0.6199405099999999   0.3308213700000000  0.4118132200000000  0.6199405099999999   0.3760440800000000  0.7500000000000000  0.5518884600000000   0.4483706300000000  0.5513701000000000  0.8075211099999999   0.4483706300000000  0.9486299000000000  0.8075211099999999   0.4884387000000000  0.2500000000000000  0.9251179400000000vasp-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     2     2 0.000 0.000 0.000