# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9925794f-e631-4a01-bf5a-924dd0c22475/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 Na2Ca(SO4)2 / C2/c (15) / materials id 6397](https://mdr.nims.go.jp/datasets/a0855f20-bae8-4061-9c97-f796bd4edb47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 S Ca   1.0    10.0535847700000005    0.0000000000000000    0.0629195500000000     0.0000000000000000    8.2588608400000005    0.0000000000000000    -3.1742247899999998    0.0000000000000000    7.8974697699999998 O Na S Ca  32   8   8   4Direct   0.8888271300000000  0.6271852700000000  0.8674527100000000   0.1111728700000000  0.6271852700000000  0.6325472900000000   0.1111728700000000  0.3728147300000000  0.1325472900000000   0.8888271300000000  0.3728147300000000  0.3674527100000000   0.8378820800000000  0.8366406900000000  0.6557171700000000   0.1621179200000000  0.8366406900000000  0.8442828300000000   0.1621179200000000  0.1633593100000000  0.3442828300000000   0.8378820800000000  0.1633593100000000  0.1557171700000000   0.1604938700000000  0.2703127800000000  0.7774145900000000   0.8395061300000000  0.2703127800000000  0.7225854100000000   0.3774168000000000  0.5856116700000000  0.4402743300000000   0.6225832000000000  0.5856116700000000  0.0597256700000000   0.6225832000000000  0.4143883300000000  0.5597256700000000   0.3774168000000000  0.4143883300000000  0.9402743300000000   0.1604938700000000  0.7296872200000000  0.2774145900000000   0.8395061300000000  0.7296872200000000  0.2225854100000000   0.3888271300000000  0.1271852700000000  0.8674527100000000   0.6111728700000000  0.1271852700000000  0.6325472900000000   0.6111728700000000  0.8728147300000000  0.1325472900000000   0.3888271300000000  0.8728147300000000  0.3674527100000000   0.3378820800000000  0.3366406900000000  0.6557171700000000   0.6621179200000000  0.3366406900000000  0.8442828300000000   0.6621179200000000  0.6633593099999999  0.3442828300000000   0.3378820800000000  0.6633593099999999  0.1557171700000000   0.6604938700000000  0.7703127800000000  0.7774145900000000   0.3395061300000000  0.7703127800000000  0.7225854100000000   0.8774168000000000  0.0856116700000000  0.4402743300000000   0.1225832000000000  0.0856116700000000  0.0597256700000000   0.1225832000000000  0.9143883300000000  0.5597256700000000   0.8774168000000000  0.9143883300000000  0.9402743300000000   0.6604938700000000  0.2296872200000000  0.2774145900000000   0.3395061300000000  0.2296872200000000  0.2225854100000000   0.8595545300000000  0.5524319900000000  0.5643808200000000   0.1404454700000000  0.4475680100000000  0.4356191800000000   0.1404454700000000  0.5524319900000000  0.9356191800000000   0.8595545300000000  0.4475680100000000  0.0643808200000000   0.3595545300000000  0.0524319900000000  0.5643808200000000   0.6404454700000000  0.9475680100000000  0.4356191800000000   0.6404454700000000  0.0524319900000000  0.9356191800000000   0.3595545300000000  0.9475680100000000  0.0643808200000000   0.1842122900000000  0.2153037900000000  0.1874091900000000   0.8157877099999999  0.7846962100000000  0.8125908100000000   0.8157877099999999  0.2153037900000000  0.3125908100000000   0.1842122900000000  0.7846962100000000  0.6874091900000000   0.6842122900000001  0.7153037900000000  0.1874091900000000   0.3157877100000000  0.2846962100000000  0.8125908100000000   0.3157877100000000  0.7153037900000000  0.3125908100000000   0.6842122900000001  0.2846962100000000  0.6874091900000000   0.0000000000000000  0.9398662200000000  0.2500000000000000   0.0000000000000000  0.0601337800000000  0.7500000000000000   0.5000000000000000  0.4398662200000000  0.2500000000000000   0.5000000000000000  0.5601337800000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000