# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dad10823-dab5-45d3-b684-531928880599/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 BaNaNd(SiO3)3 / P2_12_12_1 (19) / materials id 13791](https://mdr.nims.go.jp/datasets/64bfc1b1-3051-4267-a169-815a6683a890)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 O Na Si Ba Nd   1.0     5.6712252699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5045086100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6121166999999996 O Na Si Ba Nd  36   4  12   4   4Direct   0.1427565300000000  0.9406498700000000  0.3263762300000000   0.6427565300000000  0.5593501300000000  0.6736237700000001   0.8572434700000000  0.4406498700000000  0.1736237700000000   0.3572434700000000  0.0593501300000000  0.8263762299999999   0.3466842600000000  0.6850186400000000  0.8771910600000000   0.8466842600000000  0.8149813600000000  0.1228089400000000   0.6533157400000000  0.1850186400000000  0.6228089400000000   0.1533157400000000  0.3149813600000000  0.3771910600000000   0.5065112400000000  0.5032138500000001  0.0355775800000000   0.0065112400000000  0.9967861500000000  0.9644224200000000   0.4934887600000000  0.0032138500000000  0.4644224200000000   0.9934887600000000  0.4967861500000000  0.5355775800000000   0.3935981200000000  0.7766102800000000  0.4273402700000000   0.8935981200000001  0.7233897200000000  0.5726597300000000   0.0963063200000000  0.8212689600000000  0.7414688000000000   0.6064018799999999  0.2766102800000000  0.0726597300000000   0.3725969100000000  0.8088453700000000  0.1123057600000000   0.8725969099999999  0.6911546300000000  0.8876942400000000   0.6274030900000001  0.3088453700000000  0.3876942400000000   0.1274030900000000  0.1911546300000000  0.6123057599999999   0.0979701600000000  0.5958013900000000  0.7186795100000001   0.5979701600000000  0.9041986100000000  0.2813204900000000   0.9020298400000000  0.0958013900000000  0.7813204900000000   0.4020298400000000  0.4041986100000000  0.2186795100000000   0.3593916200000000  0.3739298800000000  0.8142422100000000   0.8593916200000000  0.1260701200000000  0.1857577900000000   0.6406083800000000  0.8739298799999999  0.6857577900000000   0.1406083800000000  0.6260701200000001  0.3142422100000000   0.9679502200000000  0.4444201800000000  0.9303532700000000   0.4679502200000000  0.0555798200000000  0.0696467300000000   0.0320497800000000  0.9444201800000001  0.5696467300000000   0.5320497800000000  0.5555798199999999  0.4303532700000000   0.4036936800000000  0.1787310400000000  0.2414688000000000   0.9036936799999999  0.3212689600000000  0.7585312000000000   0.5963063200000001  0.6787310400000000  0.2585312000000000   0.1064018800000000  0.2233897200000000  0.9273402700000000   0.0710631000000000  0.2857084100000000  0.1063433900000000   0.5710630999999999  0.2142915900000000  0.8936566100000000   0.4289369000000000  0.7142915900000000  0.6063433899999999   0.9289369000000000  0.7857084100000000  0.3936566100000000   0.1026646600000000  0.0873400000000000  0.8781858600000000   0.6030747500000000  0.8016397100000000  0.1872031000000000   0.8969252500000000  0.1983602900000000  0.6872031000000001   0.1030747500000000  0.6983602900000000  0.8127968999999999   0.4042428300000000  0.6511724900000000  0.3572033200000000   0.9042428300000001  0.8488275100000000  0.6427966800000000   0.5957571699999999  0.1511724900000000  0.1427966800000000   0.0957571700000000  0.3488275100000000  0.8572033200000000   0.3973353400000000  0.9126600000000000  0.3781858600000000   0.8973353400000000  0.5873400000000000  0.6218141400000000   0.3969252500000000  0.3016397100000000  0.3127969000000000   0.6026646600000001  0.4126600000000000  0.1218141400000000   0.1032758300000000  0.6176631800000000  0.0785483200000000   0.6032758300000001  0.8823368200000000  0.9214516800000000   0.8967241700000000  0.1176631800000000  0.4214516800000000   0.3967241700000000  0.3823368200000000  0.5785483200000000   0.3831469500000000  0.0287512900000000  0.6411610300000000   0.8831469500000000  0.4712487100000000  0.3588389700000000   0.6168530500000000  0.5287512900000000  0.8588389700000000   0.1168530500000000  0.9712487100000000  0.1411610300000000vasp-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