# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1fe3c98-1e78-4bc0-91dc-a93d17281787/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 Sr(GaO2)2 / P2_1/c (14) / materials id 4851](https://mdr.nims.go.jp/datasets/ddcae870-4e17-4ec7-90d2-1fdf50c66f2f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Ga Sr   1.0     8.3593621599999999    0.0000000000000000    0.0047845400000000     0.0000000000000000    8.9767565499999993    0.0000000000000000    -0.7454378800000000    0.0000000000000000   10.6578213900000005 O Ga Sr  32  16   8Direct   0.3497799100000000  0.2559450600000000  0.9246736799999999   0.6502200899999999  0.7559450599999999  0.5753263200000001   0.6502200899999999  0.7440549400000001  0.0753263200000000   0.3497799100000000  0.2440549400000000  0.4246736800000000   0.2184002900000000  0.4186729700000000  0.7008039100000000   0.7815997100000001  0.9186729700000000  0.7991960900000000   0.7815997100000001  0.5813270300000000  0.2991960900000000   0.2184002900000000  0.0813270300000000  0.2008039100000000   0.2837112800000000  0.9341539599999999  0.9571688699999999   0.7162887200000000  0.4341539600000000  0.5428311300000002   0.7162887200000000  0.0658460400000000  0.0428311300000000   0.2837112800000000  0.5658460400000001  0.4571688700000000   0.7264594500000000  0.2500758400000000  0.7915484000000000   0.2735405500000000  0.7500758400000000  0.7084516000000001   0.2735405500000000  0.7499241600000000  0.2084516000000000   0.7264594500000000  0.2499241600000000  0.2915484000000000   0.1446336500000000  0.0577334700000000  0.7141125900000000   0.8553663499999999  0.5577334700000001  0.7858874100000000   0.8553663499999999  0.9422665300000000  0.2858874100000000   0.1446336500000000  0.4422665300000000  0.2141125900000000   0.5224049399999999  0.5132769700000002  0.8190687500000000   0.4775950600000000  0.0132769700000000  0.6809312500000000   0.4775950600000000  0.4867230300000000  0.1809312500000000   0.5224049399999999  0.9867230299999999  0.3190687500000000   0.0099510900000000  0.3378000700000000  0.4347674200000000   0.9900489099999999  0.8378000700000000  0.0652325800000000   0.9900489099999999  0.6621999300000000  0.5652325800000000   0.0099510900000000  0.1621999300000000  0.9347674200000000   0.2400893300000000  0.5873202399999999  0.9597881100000000   0.7599106700000000  0.0873202400000000  0.5402118899999999   0.7599106700000000  0.4126797600000000  0.0402118900000000   0.2400893300000000  0.9126797600000001  0.4597881100000000   0.3229862700000000  0.4442762100000000  0.8598437300000000   0.6770137300000000  0.9442762099999999  0.6401562700000001   0.6770137300000000  0.5557237900000001  0.1401562700000000   0.3229862700000000  0.0557237900000000  0.3598437300000000   0.8041914700000000  0.0941187300000000  0.8903350400000000   0.1958085300000000  0.5941187299999999  0.6096649599999999   0.1958085300000000  0.9058812700000000  0.1096649600000000   0.8041914700000000  0.4058812700000000  0.3903350400000000   0.2058619800000000  0.1079495700000000  0.8792379200000000   0.7941380200000000  0.6079495699999999  0.6207620800000000   0.7941380200000000  0.8920504300000001  0.1207620800000000   0.2058619800000000  0.3920504300000000  0.3792379200000000   0.2785731600000000  0.9354963300000000  0.6300246199999999   0.7214268400000000  0.4354963300000000  0.8699753800000000   0.7214268400000000  0.0645036700000000  0.3699753800000000   0.2785731600000000  0.5645036700000000  0.1300246200000000   0.4960958300000000  0.2882420800000000  0.6312347700000001   0.5039041700000000  0.7882420800000001  0.8687652299999999   0.5039041700000000  0.7117579199999999  0.3687652300000000   0.4960958300000000  0.2117579200000000  0.1312347700000000   0.9635366700000000  0.2634876400000000  0.6512485100000001   0.0364633300000000  0.7634876400000000  0.8487514899999999   0.0364633300000000  0.7365123600000000  0.3487514900000000   0.9635366700000000  0.2365123600000000  0.1512485100000000vasp-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