# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6dc7916-164b-45bc-886c-60788b4824d0/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 CaAl2O4 / P2_1/c (14) / materials id 14600](https://mdr.nims.go.jp/datasets/bf47481c-d0a5-4e6c-820c-e0e8d4548b45)

## 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</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 O Al Ca   1.0     7.8988901900000004    0.0000000000000000   -0.0020024500000000     0.0000000000000000    8.5981443100000003    0.0000000000000000    -0.8936823600000000    0.0000000000000000   10.2482068399999999 O Al Ca  32  16   8Direct   0.5231931900000000  0.0190752700000000  0.3303518400000000   0.4768068100000000  0.5190752700000000  0.1696481600000000   0.4768068100000000  0.9809247300000000  0.6696481599999999   0.5231931900000000  0.4809247300000000  0.8303518400000001   0.2696099200000000  0.2554379600000000  0.2093444600000000   0.7303900800000001  0.7554379600000000  0.2906555400000000   0.7303900800000001  0.7445620399999999  0.7906555399999999   0.2696099200000000  0.2445620400000000  0.7093444600000001   0.2184158600000000  0.9223951100000000  0.2014495500000000   0.7815841400000000  0.4223951100000000  0.2985504500000000   0.7815841400000000  0.0776048900000000  0.7985504500000000   0.2184158600000000  0.5776048899999999  0.7014495500000000   0.7122118300000000  0.9337068600000000  0.0402741700000000   0.2877881700000000  0.4337068600000000  0.4597258300000000   0.2877881700000000  0.0662931400000000  0.9597258300000000   0.7122118300000000  0.5662931400000000  0.5402741700000000   0.9882875300000000  0.1583113800000000  0.0586525800000000   0.0117124700000000  0.6583113800000000  0.4413474200000000   0.0117124700000000  0.8416886200000000  0.9413474200000000   0.9882875300000000  0.3416886200000000  0.5586525800000000   0.6482642900000000  0.2580460100000000  0.0719896900000000   0.3517357100000000  0.7580460099999999  0.4280103100000000   0.3517357100000000  0.7419539900000001  0.9280103100000000   0.6482642900000000  0.2419539900000000  0.5719896900000000   0.8544918100000000  0.4339821000000000  0.7821551300000000   0.1455081900000000  0.9339821000000000  0.7178448700000000   0.1455081900000000  0.5660179000000001  0.2178448700000000   0.8544918100000000  0.0660179000000000  0.2821551300000000   0.2264935500000000  0.4207637100000000  0.9618027300000001   0.7735064500000000  0.9207637100000000  0.5381972699999999   0.7735064500000000  0.5792362900000000  0.0381972700000000   0.2264935500000000  0.0792362900000000  0.4618027300000000   0.7280263700000000  0.9409750400000000  0.3683923200000000   0.2719736300000000  0.4409750400000000  0.1316076800000000   0.2719736300000000  0.0590249600000000  0.6316076800000000   0.7280263700000000  0.5590249600000000  0.8683923200000000   0.3222050400000000  0.9452537100000000  0.3614063900000000   0.6777949599999999  0.4452537100000000  0.1385936100000000   0.6777949599999999  0.0547462900000000  0.6385936100000000   0.3222050400000000  0.5547462900000000  0.8614063900000000   0.1968348600000000  0.0970096700000000  0.1093810100000000   0.8031651399999999  0.5970096700000000  0.3906189900000000   0.8031651399999999  0.9029903300000000  0.8906189900000000   0.1968348600000000  0.4029903300000000  0.6093810100000000   0.7926644200000000  0.1084259200000000  0.1161758900000000   0.2073355800000000  0.6084259200000000  0.3838241100000000   0.2073355800000000  0.8915740800000000  0.8838241099999999   0.7926644200000000  0.3915740800000000  0.6161758900000001   0.5002081100000000  0.2864970100000000  0.3718709200000000   0.4997918900000000  0.7864970099999999  0.1281290800000000   0.4997918900000000  0.7135029900000001  0.6281290800000000   0.5002081100000000  0.2135029900000000  0.8718709200000000   0.0353823400000000  0.2597488100000000  0.3539239200000000   0.9646176600000000  0.7597488100000001  0.1460760800000000   0.9646176600000000  0.7402511899999999  0.6460760800000001   0.0353823400000000  0.2402511900000000  0.8539239199999999vasp-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