# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b209f03-b835-471a-aac4-4709b9b852cd/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 Sm4Au2O9 / Pbcn (60) / materials id 16160](https://mdr.nims.go.jp/datasets/7b0bf134-d048-4b33-9fbd-51777ada4473)

## 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>  32</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Sm Au   1.0    11.7580428200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9993037500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7902994299999992 O Sm Au  36  16   8Direct   0.6149500700000000  0.0605149500000000  0.4456532500000000   0.3850499300000000  0.0605149500000000  0.0543467500000000   0.8850499300000000  0.4394850500000000  0.9456532500000000   0.1149500700000000  0.4394850500000000  0.5543467500000000   0.3850499300000000  0.9394850500000000  0.5543467500000000   0.6149500700000000  0.9394850500000000  0.9456532500000000   0.1149500700000000  0.5605149500000000  0.0543467500000000   0.8850499300000000  0.5605149500000000  0.4456532500000000   0.8370891600000000  0.0616483200000000  0.3508856800000000   0.1629108400000000  0.0616483200000000  0.1491143200000000   0.6629108400000000  0.4383516800000000  0.8508856800000000   0.3370891600000000  0.4383516800000000  0.6491143200000000   0.1629108400000000  0.9383516800000000  0.6491143200000000   0.8370891600000000  0.9383516800000000  0.8508856800000000   0.8030604000000000  0.3737330500000000  0.1587625600000000   0.3370891600000000  0.5616483200000000  0.1491143200000000   0.5755996999999999  0.3851135200000000  0.0889235600000000   0.4244003000000000  0.3851135200000000  0.4110764400000000   0.9244003000000000  0.1148864800000000  0.5889235600000000   0.0755997000000000  0.1148864800000000  0.9110764400000000   0.4244003000000000  0.6148864800000000  0.9110764400000000   0.5755996999999999  0.6148864800000000  0.5889235600000000   0.0755997000000000  0.8851135200000000  0.4110764400000000   0.9244003000000000  0.8851135200000000  0.0889235600000000   0.5000000000000000  0.9761163100000000  0.2500000000000000   0.0000000000000000  0.5238836900000000  0.7500000000000000   0.5000000000000000  0.0238836900000000  0.7500000000000000   0.0000000000000000  0.4761163100000000  0.2500000000000000   0.6969396000000000  0.8737330500000000  0.1587625600000000   0.3030604000000000  0.8737330500000000  0.3412374400000000   0.8030604000000000  0.6262669500000000  0.6587625600000000   0.1969396000000000  0.6262669500000000  0.8412374400000000   0.3030604000000000  0.1262669500000000  0.8412374400000000   0.6969396000000000  0.1262669500000000  0.6587625600000000   0.1969396000000000  0.3737330500000000  0.3412374400000000   0.6629108400000000  0.5616483200000000  0.3508856800000000   0.9881086900000000  0.2582579300000000  0.0897993200000000   0.0118913100000000  0.2582579300000000  0.4102006800000000   0.5118913100000000  0.2417420700000000  0.5897993200000000   0.4881086900000000  0.2417420700000000  0.9102006800000000   0.0118913100000000  0.7417420699999999  0.9102006800000000   0.9881086900000000  0.7417420699999999  0.5897993200000000   0.4881086900000000  0.7582579300000000  0.4102006800000000   0.5118913100000000  0.7582579300000000  0.0897993200000000   0.6590394200000000  0.1976318800000000  0.2643043400000000   0.3409605800000000  0.1976318800000000  0.2356956600000000   0.8409605800000000  0.3023681200000000  0.7643043400000000   0.1590394200000000  0.3023681200000000  0.7356956600000000   0.3409605800000000  0.8023681200000000  0.7356956600000000   0.6590394200000000  0.8023681200000000  0.7643043400000000   0.1590394200000000  0.6976318800000000  0.2356956600000000   0.8409605800000000  0.6976318800000000  0.2643043400000000   0.7279320899999999  0.4186836600000000  0.0106043900000000   0.2720679100000000  0.4186836600000000  0.4893956100000000   0.7720679100000000  0.0813163400000000  0.5106043900000000   0.2279320900000000  0.0813163400000000  0.9893956100000000   0.2720679100000000  0.5813163400000000  0.9893956100000000   0.7279320899999999  0.5813163400000000  0.5106043900000000   0.2279320900000000  0.9186836600000000  0.4893956100000000   0.7720679100000000  0.9186836600000000  0.0106043900000000vasp-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     3     2 0.000 0.000 0.000