# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53d70cde-671e-4587-bded-68b665166b8f/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 Na2H2CO4 / Pca2_1 (29) / materials id 721312](https://mdr.nims.go.jp/datasets/e31da18b-9490-4dac-97cc-fcb55d6fd2b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</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 Na H C O   1.0    10.7163616899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2546356500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3524535400000000 Na H C O   8   8   4  16Direct   0.1886305700000000  0.8528667100000000  0.9935557100000000   0.8113694300000001  0.1471332900000000  0.4935557100000000   0.3113694300000000  0.8528667100000000  0.4935557100000000   0.6886305699999999  0.1471332900000000  0.9935557100000000   0.0007684400000000  0.3607132200000000  0.0708806800000000   0.9992315600000000  0.6392867799999999  0.5708806799999999   0.4992315600000000  0.3607132200000000  0.5708806799999999   0.5007684400000000  0.6392867799999999  0.0708806800000000   0.9339541900000000  0.8124480500000000  0.1498730900000000   0.0660458100000000  0.1875519500000000  0.6498730900000000   0.5660458100000000  0.8124480500000000  0.6498730900000000   0.4339541900000000  0.1875519500000000  0.1498730900000000   0.9071725900000001  0.8951114800000000  0.9160052900000000   0.0928274100000000  0.1048885200000000  0.4160052900000000   0.5928274099999999  0.8951114800000000  0.4160052900000000   0.4071725900000000  0.1048885200000000  0.9160052900000000   0.2542334300000000  0.3860191600000000  0.7848424600000000   0.7457665700000000  0.6139808400000000  0.2848424600000000   0.2457665700000000  0.3860191600000000  0.2848424600000000   0.7542334300000000  0.6139808400000000  0.7848424600000000   0.1346870100000000  0.4297920200000000  0.7947370400000000   0.8653129900000001  0.5702079799999999  0.2947370400000000   0.3653129900000000  0.4297920200000000  0.2947370400000000   0.6346870099999999  0.5702079799999999  0.7947370400000000   0.3325351800000000  0.5717034300000000  0.7987229300000001   0.6674648200000000  0.4282965700000000  0.2987229300000000   0.1674648200000000  0.5717034300000000  0.2987229300000000   0.8325351800000000  0.4282965700000000  0.7987229300000001   0.2932266500000000  0.1535809800000000  0.7610008200000000   0.7067733500000000  0.8464190200000000  0.2610008200000000   0.2067733500000000  0.1535809800000000  0.2610008200000000   0.7932266500000000  0.8464190200000000  0.7610008200000000   0.9703316100000000  0.9200922000000000  0.0341819900000000   0.0296683900000000  0.0799078000000000  0.5341819900000000   0.5296683900000000  0.9200922000000000  0.5341819900000000   0.4703316100000000  0.0799078000000000  0.0341819900000000vasp-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     4     3 0.000 0.000 0.000