# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/118ba4b4-209e-4582-a088-b9e6065ad563/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 Ca(GaO2)2 / Pna2_1 (33) / materials id 559849](https://mdr.nims.go.jp/datasets/c72d099f-c059-481a-a6cd-21497b4ba14b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ca Ga O   1.0    10.3143481099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7063554600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1220205300000003 Ca Ga O   8  16  32Direct   0.8852153400000000  0.0033732500000000  0.0792051200000000   0.6803240500000001  0.9932409400000000  0.6273445000000000   0.8196759499999999  0.4932409400000000  0.1273445000000000   0.6147846600000000  0.5033732500000000  0.5792051200000000   0.3196759500000000  0.0067590600000000  0.1273445000000000   0.1147846600000000  0.9966267500000000  0.5792051200000000   0.3852153400000000  0.4966267500000000  0.0792051200000000   0.1803240500000000  0.5067590600000000  0.6273445000000000   0.8836033800000000  0.2830286000000000  0.7517254600000001   0.8485924700000000  0.2387367800000000  0.4245834900000000   0.6288806100000000  0.1909208200000000  0.9232287299999999   0.1514075300000000  0.7612632200000000  0.9245834900000000   0.6163966200000000  0.7830286000000000  0.2517254600000000   0.1288806100000000  0.3090791800000000  0.9232287299999999   0.3836033800000000  0.2169714000000000  0.7517254600000001   0.3711193900000000  0.8090791800000000  0.4232287300000000   0.4057521900000000  0.8152313900000000  0.7503625500000000   0.0942478100000000  0.3152313900000000  0.2503625500000000   0.5942478099999999  0.1847686100000000  0.2503625500000000   0.3485924700000000  0.2612632200000000  0.4245834900000000   0.6514075300000000  0.7387367800000000  0.9245834900000000   0.8711193900000000  0.6909208200000000  0.4232287300000000   0.1163966200000000  0.7169714000000000  0.2517254600000000   0.9057521900000000  0.6847686100000000  0.7503625500000000   0.3200233500000000  0.8456830500000000  0.9233828800000000   0.9536668400000000  0.1709139500000000  0.2726200600000000   0.9702645000000000  0.4755962500000000  0.6858526899999999   0.7922225400000000  0.7440863900000000  0.6010469000000001   0.0428143700000000  0.7599614500000000  0.4331426700000000   0.8002763200000000  0.4697108700000000  0.3972425600000000   0.4571856300000000  0.2599614500000000  0.9331426700000000   0.4536668400000000  0.3290860500000000  0.2726200600000000   0.2077774600000000  0.2559136100000000  0.1010469000000000   0.5463331600000000  0.6709139500000000  0.7726200599999999   0.4702645000000000  0.0244037500000000  0.6858526899999999   0.8200233500000000  0.6543169500000000  0.9233828800000000   0.6997236800000000  0.9697108700000000  0.8972425600000000   0.5428143700000000  0.7400385500000000  0.4331426700000000   0.5913586900000001  0.6308963700000000  0.0947015800000000   0.2030224800000000  0.2060999700000000  0.7557607600000000   0.0297355000000000  0.5244037499999998  0.1858526900000000   0.7077774600000000  0.2440863900000000  0.1010469000000000   0.0463331600000000  0.8290860500000000  0.7726200599999999   0.2922225400000000  0.7559136100000000  0.6010469000000001   0.2969775200000000  0.7060999700000000  0.2557607600000000   0.9571856300000000  0.2400385500000000  0.9331426700000000   0.3002763200000000  0.0302891300000000  0.3972425600000000   0.4086413100000000  0.3691036300000000  0.5947015800000000   0.7030224800000000  0.2939000300000000  0.7557607600000000   0.7969775200000000  0.7939000300000000  0.2557607600000000   0.5297355000000000  0.9755962500000001  0.1858526900000000   0.0913586900000000  0.8691036300000000  0.0947015800000000   0.1799766500000000  0.3456830500000000  0.4233828800000000   0.1997236800000000  0.5302891300000000  0.8972425600000000   0.9086413100000000  0.1308963700000000  0.5947015800000000   0.6799766500000000  0.1543169500000000  0.4233828800000000vasp-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