# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eebfb31d-bb6d-48f6-8fc8-9017238220a4/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 BaNaP3H3(NO2)3 / C2/m (12) / materials id 866302](https://mdr.nims.go.jp/datasets/e8e5f212-fe5f-46a3-b911-bf8fd85cfe1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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 Ba Na P H N O   1.0    10.7780584000000008    0.0000000000000000   -0.0440962800000000     0.0000000000000000   10.3521170700000003    0.0000000000000000    -3.4316444700000002    0.0000000000000000    7.1388621800000003 Ba Na P H N O   4   4  12  12  12  24Direct   0.0679038000000000  0.5000000000000000  0.3073338100000000   0.9320962000000000  0.5000000000000000  0.6926661900000000   0.5679038000000001  0.0000000000000000  0.3073338100000000   0.4320962000000000  0.0000000000000000  0.6926661900000000   0.0000000000000000  0.1801743800000000  0.5000000000000000   0.0000000000000000  0.8198256200000000  0.5000000000000000   0.5000000000000000  0.6801743800000000  0.5000000000000000   0.5000000000000000  0.3198256200000000  0.5000000000000000   0.2971800600000000  0.6417873199999999  0.7607872099999999   0.7028199399999999  0.6417873199999999  0.2392127900000000   0.7028199399999999  0.3582126800000000  0.2392127900000000   0.2971800600000000  0.3582126800000000  0.7607872099999999   0.3023277500000000  0.5000000000000000  0.0854377800000000   0.6976722500000000  0.5000000000000000  0.9145622200000000   0.7971800600000000  0.1417873200000000  0.7607872099999999   0.2028199400000000  0.1417873200000000  0.2392127900000000   0.2028199400000000  0.8582126800000001  0.2392127900000000   0.7971800600000000  0.8582126800000001  0.7607872099999999   0.8023277500000000  0.0000000000000000  0.0854377800000000   0.1976722500000000  0.0000000000000000  0.9145622200000000   0.4388523100000000  0.5000000000000000  0.7033115100000000   0.5611476900000000  0.5000000000000000  0.2966884900000000   0.9272577700000000  0.1823864000000000  0.0802316000000000   0.0727422300000000  0.1823864000000000  0.9197684000000000   0.0727422300000000  0.8176136000000001  0.9197684000000000   0.9272577700000000  0.8176136000000001  0.0802316000000000   0.9388523100000000  0.0000000000000000  0.7033115100000000   0.0611476900000000  0.0000000000000000  0.2966884900000000   0.4272577700000000  0.6823863999999999  0.0802316000000000   0.5727422300000000  0.6823863999999999  0.9197684000000000   0.5727422300000000  0.3176136000000000  0.9197684000000000   0.4272577700000000  0.3176136000000000  0.0802316000000000   0.3427854200000000  0.6287369800000000  0.9910209600000000   0.6572145800000000  0.6287369800000000  0.0089790400000000   0.6572145800000000  0.3712630200000000  0.0089790400000000   0.3427854200000000  0.3712630200000000  0.9910209600000000   0.3380893900000000  0.5000000000000000  0.6909182800000000   0.6619106100000001  0.5000000000000000  0.3090817200000000   0.8427854200000000  0.1287369800000000  0.9910209600000000   0.1572145800000000  0.1287369800000000  0.0089790400000000   0.1572145800000000  0.8712630200000000  0.0089790400000000   0.8427854200000000  0.8712630200000000  0.9910209600000000   0.8380893899999999  0.0000000000000000  0.6909182800000000   0.1619106100000000  0.0000000000000000  0.3090817200000000   0.8878622500000000  0.2432746800000000  0.7341047700000001   0.1121377500000000  0.2432746800000000  0.2658952300000000   0.1121377500000000  0.7567253200000000  0.2658952300000000   0.8878622500000000  0.7567253200000000  0.7341047700000001   0.1413266700000000  0.6497562100000001  0.6562735000000000   0.8586733300000000  0.6497562100000001  0.3437265000000000   0.8586733300000000  0.3502437900000000  0.3437265000000000   0.1413266700000000  0.3502437900000000  0.6562735000000000   0.1488643400000000  0.5000000000000000  0.0277434400000000   0.8511356600000000  0.5000000000000000  0.9722565600000000   0.3960974400000000  0.5000000000000000  0.2948923200000000   0.6039025600000000  0.5000000000000000  0.7051076800000000   0.3878622500000000  0.7432746800000001  0.7341047700000001   0.6121377500000000  0.7432746800000001  0.2658952300000000   0.6121377500000000  0.2567253200000000  0.2658952300000000   0.3878622500000000  0.2567253200000000  0.7341047700000001   0.6413266700000000  0.1497562100000000  0.6562735000000000   0.3586733300000000  0.1497562100000000  0.3437265000000000   0.3586733300000000  0.8502437899999999  0.3437265000000000   0.6413266700000000  0.8502437899999999  0.6562735000000000   0.6488643400000000  0.0000000000000000  0.0277434400000000   0.3511356600000000  0.0000000000000000  0.9722565600000000   0.8960974400000000  0.0000000000000000  0.2948923200000000   0.1039025600000000  0.0000000000000000  0.7051076800000000vasp-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     2     3 0.000 0.000 0.000