# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce70baa4-02b1-4c62-8952-cdb68fb3811c/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 CaAl4Si2(HO6)2 / Cc (9) / materials id 24469](https://mdr.nims.go.jp/datasets/cfff8c1e-f45a-4603-9d2f-61015d10e911)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     2     1 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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 O Al Si Ca   1.0     5.1069570300000002    0.0000000000000000    0.0018051500000000     0.0000000000000000    8.8417888399999995    0.0000000000000000    -1.8751492000000001    0.0000000000000000   19.0741622699999986 H O Al Si Ca   8  48  16   8   4Direct   0.3621033400000000  0.6581752700000000  0.5617772599999999   0.8621033400000000  0.8418247300000000  0.0617772600000000   0.1366924800000000  0.8393269000000000  0.4401199100000000   0.6366924800000000  0.6606731000000000  0.9401199099999999   0.8621033400000000  0.1581752700000000  0.5617772599999999   0.3621033400000000  0.3418247300000000  0.0617772600000000   0.6366924800000000  0.3393269000000000  0.4401199100000000   0.1366924800000000  0.1606731000000000  0.9401199099999999   0.4528734100000000  0.5637058600000000  0.5531385700000000   0.9528734100000000  0.9362941400000000  0.0531385700000000   0.0452182600000000  0.9336294800000000  0.4486275200000000   0.5452182600000000  0.5663705200000000  0.9486275199999999   0.7688414000000000  0.8998332300000000  0.6817292300000000   0.2688414000000000  0.6001667700000000  0.1817292300000000   0.7095246399999999  0.6057859900000000  0.3203758700000000   0.2095246400000000  0.8942140100000000  0.8203758700000000   0.2909169200000000  0.7831940800000000  0.6707171199999999   0.7909169200000000  0.7168059200000000  0.1707171200000000   0.5381602500000000  0.9458991300000000  0.9483485500000000   0.0381602500000000  0.5541008700000001  0.4483485500000000   0.9561898500000000  0.5608552500000000  0.0611639300000000   0.4561898500000000  0.9391447500000000  0.5611639300000000   0.1052672000000000  0.7545697400000000  0.9405897900000000   0.6052672000000000  0.7454302600000000  0.4405897900000000   0.3803178500000000  0.7494027400000001  0.0533608200000000   0.8803178500000000  0.7505972599999999  0.5533608200000000   0.1404652300000000  0.5988664400000000  0.8213496700000000   0.6404652300000000  0.9011335600000000  0.3213496700000000   0.3586625300000000  0.9164242700000000  0.1800260500000000   0.8586625300000000  0.5835757300000000  0.6800260499999999   0.7293277800000000  0.7775649500000000  0.8310108200000000   0.2293277800000000  0.7224350500000001  0.3310108200000000   0.9528734100000000  0.0637058600000000  0.5531385700000000   0.4528734100000000  0.4362941400000000  0.0531385700000000   0.5452182600000000  0.4336294800000000  0.4486275200000000   0.0452182600000000  0.0663705200000000  0.9486275199999999   0.2688414000000000  0.3998332300000000  0.6817292300000000   0.7688414000000000  0.1001667700000000  0.1817292300000000   0.2095246400000000  0.1057859900000000  0.3203758700000000   0.7095246399999999  0.3942140100000000  0.8203758700000000   0.7909169200000000  0.2831940800000000  0.6707171199999999   0.2909169200000000  0.2168059200000000  0.1707171200000000   0.0381602500000000  0.4458991300000000  0.9483485500000000   0.5381602500000000  0.0541008700000000  0.4483485500000000   0.4561898500000000  0.0608552500000000  0.0611639300000000   0.9561898500000000  0.4391447500000000  0.5611639300000000   0.6052672000000000  0.2545697400000000  0.9405897900000000   0.1052672000000000  0.2454302600000000  0.4405897900000000   0.8803178500000000  0.2494027400000000  0.0533608200000000   0.3803178500000000  0.2505972600000000  0.5533608200000000   0.6404652300000000  0.0988664400000000  0.8213496700000000   0.1404652300000000  0.4011335600000000  0.3213496700000000   0.8586625300000000  0.4164242700000000  0.1800260500000000   0.3586625300000000  0.0835757300000000  0.6800260499999999   0.2293277800000000  0.2775649500000000  0.8310108200000000   0.7293277800000000  0.2224350500000000  0.3310108200000000   0.9526111200000000  0.7576510800000000  0.6432503000000001   0.4526111200000000  0.7423489200000000  0.1432503000000000   0.2499771900000000  0.9176400400000000  0.0009360200000000   0.7499771900000001  0.5823599600000000  0.5009360199999999   0.2499259100000000  0.5842709600000000  0.0007892100000000   0.7499259100000000  0.9157290400000000  0.5007892100000000   0.0362923900000000  0.5711865700000001  0.3584945100000000   0.5362923900000001  0.9288134299999999  0.8584945100000000   0.4526111200000000  0.2576510800000000  0.6432503000000001   0.9526111200000000  0.2423489200000000  0.1432503000000000   0.7499771900000001  0.4176400400000000  0.0009360200000000   0.2499771900000000  0.0823599600000000  0.5009360199999999   0.7499259100000000  0.0842709600000000  0.0007892100000000   0.2499259100000000  0.4157290400000000  0.5007892100000000   0.5362923900000001  0.0711865700000000  0.3584945100000000   0.0362923900000000  0.4288134300000000  0.8584945100000000   0.9650941300000000  0.5728284699999999  0.1463782000000000   0.4650941300000000  0.9271715300000000  0.6463782000000000   0.0456718400000000  0.7582398400000000  0.8553541400000000   0.5456718400000000  0.7417601600000000  0.3553541400000000   0.4650941300000000  0.0728284700000000  0.1463782000000000   0.9650941300000000  0.4271715300000000  0.6463782000000000   0.5456718400000000  0.2582398400000000  0.8553541400000000   0.0456718400000000  0.2417601600000000  0.3553541400000000   0.0001662200000000  0.9057880300000000  0.2508624700000000   0.5001662200000000  0.5942119699999999  0.7508624699999999   0.5001662200000000  0.4057880300000000  0.2508624700000000   0.0001662200000000  0.0942119700000000  0.7508624699999999vasp-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     2     1 0.000 0.000 0.000