# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02f754e8-55be-4f41-beba-83733e784d52/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 YH7C4O11 / P4_2/n (86) / materials id 554793](https://mdr.nims.go.jp/datasets/76efa0b7-9205-4215-adb2-2c29a8bcd9a8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  28</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>  44</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 Y H C O   1.0     8.6930213799999994   -0.0000000600000000    0.0000000000000000     0.0000000600000000    8.6930213799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4622735500000008 Y H C O   4  28  16  44Direct   0.0000000000000000  0.5000000000000000  0.4560042600000000   0.5000000000000000  0.0000000000000000  0.5439957399999999   0.5000000000000000  0.0000000000000000  0.0439957400000000   0.0000000000000000  0.5000000000000000  0.9560042600000001   0.8205743100000000  0.9261754100000000  0.2161071300000000   0.4921920000000000  0.3019165700000000  0.8356593200000000   0.5906472700000001  0.0115231200000000  0.7822614100000000   0.5000000000000000  0.5000000000000000  0.7838862400000000   0.3019165700000000  0.5078080000000000  0.1643406800000000   0.5078080000000000  0.6980834300000001  0.8356593200000000   0.9921920000000000  0.8019165699999999  0.6643406800000000   0.6794256900000000  0.5738245900000001  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0.8951483800000000   0.1139620200000000  0.7385441699999999  0.8935817900000000   0.0000000000000000  0.5000000000000000  0.7644596100000001   0.2075568400000000  0.5901766399999999  0.0682524800000000   0.2614558300000000  0.1139620200000000  0.1064182100000000   0.0000000000000000  0.5000000000000000  0.2644596100000000   0.3860379800000000  0.7614558300000001  0.6064182100000000   0.5544323300000000  0.3724763200000000  0.7879159800000000   0.8860379800000000  0.2614558300000000  0.8935817900000000   0.3745576200000000  0.7803743300000000  0.1048516200000000   0.7614558300000001  0.6139620200000000  0.3935817900000000   0.3015063300000000  0.9158597900000001  0.9174189900000000   0.8015063300000000  0.4158597900000000  0.5825810100000000   0.1275236800000000  0.0544323300000000  0.2879159800000000   0.5901766399999999  0.7924431600000000  0.9317475200000001   0.5841402099999999  0.8015063300000000  0.4174189900000000   0.4455676700000000  0.6275236799999999  0.7879159800000000   0.6139620200000000  0.2385441700000000  0.6064182100000000   0.7196256700000000  0.8745576200000000  0.6048516200000000   0.7385441699999999  0.8860379800000000  0.1064182100000000   0.2803743300000000  0.1254423800000000  0.6048516200000000   0.0544323300000000  0.8724763200000000  0.7120840200000000   0.9098233600000000  0.7075568400000001  0.5682524799999999   0.6984936700000000  0.0841402100000000  0.9174189900000000   0.6254423800000000  0.2196256700000000  0.1048516200000000   0.2385441700000000  0.3860379800000000  0.3935817900000000   0.9455676700000000  0.1275236800000000  0.7120840200000000   0.2924431600000000  0.9098233600000000  0.4317475200000000   0.1984936700000000  0.5841402099999999  0.5825810100000000   0.9158597900000001  0.6984936700000000  0.0825810100000000   0.8724763200000000  0.9455676700000000  0.2879159800000000   0.6275236799999999  0.5544323300000000  0.2120840200000000vasp-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