# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e6fae39-c225-4b34-b675-62ccb1b6a954/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 NaLa(CO3)2 / Pmc2_1 (26) / materials id 559868](https://mdr.nims.go.jp/datasets/f1956840-a77f-47df-8882-f0b20dc11c3c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>  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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na La C O   1.0     5.1596816199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4170636999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1499141899999996 Na La C O   2   2   4  12Direct   0.0000000000000000  0.5206054700000000  0.7045892700000000   0.0000000000000000  0.4793945300000000  0.2045892700000000   0.5000000000000000  0.1343013100000000  0.5015232900000000   0.5000000000000000  0.8656986900000000  0.0015232900000000   0.0000000000000000  0.0322200300000000  0.1718440800000000   0.5000000000000000  0.4144877200000000  0.9195160700000000   0.0000000000000000  0.9677799700000000  0.6718440800000001   0.5000000000000000  0.5855122800000000  0.4195160700000000   0.0000000000000000  0.8551294899999999  0.0861969800000000   0.0000000000000000  0.1448705100000000  0.5861969800000000   0.2866283400000000  0.4897359700000000  0.4567993900000000   0.2196767600000000  0.8792478100000000  0.7090450400000000   0.2196767600000000  0.1207521900000000  0.2090450400000000   0.7133716600000000  0.4897359700000000  0.4567993900000000   0.5000000000000000  0.2318316800000000  0.8406414500000000   0.7133716600000000  0.5102640300000000  0.9567993900000000   0.7803232400000000  0.8792478100000000  0.7090450400000000   0.7803232400000000  0.1207521900000000  0.2090450400000000   0.5000000000000000  0.7681683200000000  0.3406414500000000   0.2866283400000000  0.5102640300000000  0.9567993900000000vasp-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     4     3     3 0.000 0.000 0.000