# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0dc2fecf-2dab-4fb5-9864-67a785300a60/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 Na5ScH4(C2O7)2 / P-42_1c (114) / materials id 24144](https://mdr.nims.go.jp/datasets/989af331-0318-42f8-bfb4-1b1f47327956)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  10</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   2</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_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 H C O Na Sc   1.0     7.4575946599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4575946599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5172882899999998 H C O Na Sc   8   8  28  10   2Direct   0.4392412900000000  0.9120978900000000  0.6135336400000000   0.5607587100000000  0.0879021100000000  0.6135336400000000   0.4120978900000000  0.9392412900000000  0.1135336400000000   0.0879021100000000  0.4392412900000000  0.3864663600000000   0.9120978900000000  0.5607587100000000  0.3864663600000000   0.9392412900000000  0.5879021099999999  0.8864663600000000   0.0607587100000000  0.4120978900000000  0.8864663600000000   0.5879021099999999  0.0607587100000000  0.1135336400000000   0.2826967700000000  0.8259146500000000  0.9233753000000000   0.7173032300000000  0.1740853500000000  0.9233753000000000   0.3259146500000000  0.7826967700000000  0.4233753000000000   0.1740853500000000  0.2826967700000000  0.0766247000000000   0.2173032300000000  0.3259146500000000  0.5766247000000000   0.6740853500000000  0.2173032300000000  0.4233753000000000   0.8259146500000000  0.7173032300000000  0.0766247000000000   0.7826967700000000  0.6740853500000000  0.5766247000000000   0.7482739400000000  0.6548686300000000  0.4650826300000000   0.2482739400000000  0.8451313700000000  0.0349173700000000   0.6548686300000000  0.2517260600000000  0.5349173699999998   0.3451313700000000  0.7482739400000000  0.5349173699999998   0.5918026000000001  0.3305992400000000  0.3549884400000000   0.2517260600000000  0.3451313700000000  0.4650826300000000   0.6694007600000000  0.5918026000000001  0.6450115599999999   0.9081974000000000  0.8305992400000000  0.1450115600000000   0.0918026000000000  0.1694007600000000  0.1450115600000000   0.4081974000000000  0.6694007600000000  0.3549884400000000   0.8305992400000000  0.0918026000000000  0.8549884400000000   0.1694007600000000  0.9081974000000000  0.8549884400000000   0.7654486100000000  0.0875935800000000  0.3848660000000000   0.0875935800000000  0.2345513900000000  0.6151340000000001   0.9124064199999999  0.7654486100000000  0.6151340000000001   0.7345513900000000  0.5875935800000001  0.1151340000000000   0.2654486100000000  0.4124064200000000  0.1151340000000000   0.2345513900000000  0.9124064199999999  0.3848660000000000   0.5875935800000001  0.2654486100000000  0.8848660000000000   0.4124064200000000  0.7345513900000000  0.8848660000000000   0.5000000000000000  0.0000000000000000  0.1661789900000000   0.0000000000000000  0.5000000000000000  0.8338210100000000   0.0000000000000000  0.5000000000000000  0.3338210100000000   0.5000000000000000  0.0000000000000000  0.6661789900000000   0.1548686300000000  0.2482739400000000  0.9650826299999999   0.7517260600000000  0.1548686300000000  0.0349173700000000   0.3305992400000000  0.4081974000000000  0.6450115599999999   0.8451313700000000  0.7517260600000000  0.9650826299999999   0.1825475200000000  0.6789292600000000  0.7109455000000000   0.8174524800000000  0.3210707400000000  0.7109455000000000   0.1789292600000000  0.6825475200000000  0.2109455000000000   0.3210707400000000  0.1825475200000000  0.2890545000000000   0.6789292600000000  0.8174524800000000  0.2890545000000000   0.6825475200000000  0.8210707400000000  0.7890545000000000   0.3174524800000000  0.1789292600000000  0.7890545000000000   0.8210707400000000  0.3174524800000000  0.2109455000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     3     2 0.000 0.000 0.000