# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93aca192-8132-4175-b9d0-4365db77b41c/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 TaPS6 / I4_1/acd (142) / materials id 27673](https://mdr.nims.go.jp/datasets/05724311-d7ab-4818-abf0-76b812d88671)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 P S Ta   1.0    15.8894017299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8894017299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1357066200000006 P S Ta  16  96  16Direct   0.7500000000000000  0.0690246800000000  0.6250000000000000   0.7500000000000000  0.5690246800000001  0.6250000000000000   0.9309753199999999  0.7500000000000000  0.3750000000000000   0.5690246800000001  0.7500000000000000  0.8750000000000000   0.2500000000000000  0.4309753200000000  0.6250000000000000   0.2500000000000000  0.9309753199999999  0.6250000000000000   0.0690246800000000  0.7500000000000000  0.8750000000000000   0.4309753200000000  0.7500000000000000  0.3750000000000000   0.2500000000000000  0.5690246800000001  0.1250000000000000   0.2500000000000000  0.0690246800000000  0.1250000000000000   0.4309753200000000  0.2500000000000000  0.8750000000000000   0.0690246800000000  0.2500000000000000  0.3750000000000000   0.7500000000000000  0.9309753199999999  0.1250000000000000   0.7500000000000000  0.4309753200000000  0.1250000000000000   0.5690246800000001  0.2500000000000000  0.3750000000000000   0.9309753199999999  0.2500000000000000  0.8750000000000000   0.0444083900000000  0.5462176999999999  0.6233877100000000   0.2178577400000000  0.9987619800000000  0.7508343600000000   0.0012380200000000  0.7178577400000000  0.0008343600000000   0.9987619800000000  0.2821422600000000  0.0008343600000000   0.7821422600000000  0.0012380200000000  0.7508343600000000   0.4987619800000000  0.7178577400000000  0.2491656400000000   0.7178577400000000  0.0012380200000000  0.4991656400000000   0.7821422600000000  0.4987619800000000  0.9991656400000000   0.0444083900000000  0.0462177000000000  0.6266122900000000   0.9537823000000000  0.5444083900000001  0.8766122900000000   0.0462177000000000  0.4555916100000000  0.8766122900000000   0.9555916100000000  0.9537823000000000  0.6266122900000000   0.5462176999999999  0.5444083900000001  0.3733877100000000   0.5444083900000001  0.9537823000000000  0.6233877100000000   0.9555916100000000  0.5462176999999999  0.1233877100000000   0.9537823000000000  0.9555916100000000  0.8733877100000000   0.9555916100000000  0.4537823000000000  0.6233877100000000   0.0462177000000000  0.9555916100000000  0.3733877100000000   0.9537823000000000  0.0444083900000000  0.3733877100000000   0.0012380200000000  0.7821422600000000  0.7491656400000000   0.4537823000000000  0.9555916100000000  0.8766122900000000   0.4555916100000000  0.5462176999999999  0.6266122900000000   0.0444083900000000  0.9537823000000000  0.1266122900000000   0.0462177000000000  0.5444083900000001  0.3766122900000000   0.6450301800000000  0.6463759700000000  0.8921999200000000   0.8536240300000000  0.6450301800000000  0.6421999199999999   0.1463759700000000  0.3549698200000000  0.6421999199999999   0.8549698200000000  0.8536240300000000  0.3921999200000000   0.6463759700000000  0.6450301800000000  0.6078000800000001   0.6450301800000000  0.8536240300000000  0.8578000800000000   0.8549698200000000  0.6463759700000000  0.3578000800000000   0.3536240300000000  0.3549698200000000  0.6078000800000001   0.3549698200000000  0.8536240300000000  0.3578000800000000   0.1463759700000000  0.8549698200000000  0.6078000800000001   0.8536240300000000  0.1450301800000000  0.6078000800000001   0.1450301800000000  0.6463759700000000  0.8578000800000000   0.3536240300000000  0.8549698200000000  0.6421999199999999   0.3549698200000000  0.6463759700000000  0.3921999200000000   0.1450301800000000  0.8536240300000000  0.8921999200000000   0.6463759700000000  0.1450301800000000  0.6421999199999999   0.9987619800000000  0.7178577400000000  0.5008343600000000   0.9987619800000000  0.7821422600000000  0.2491656400000000   0.0012380200000000  0.2178577400000000  0.2491656400000000   0.2178577400000000  0.4987619800000000  0.4991656400000000   0.5012380200000000  0.7821422600000000  0.0008343600000000   0.2821422600000000  0.4987619800000000  0.7508343600000000   0.2178577400000000  0.0012380200000000  0.2508343600000000   0.7821422600000000  0.5012380200000000  0.4991656400000000   0.5444083900000001  0.0462177000000000  0.1233877100000000   0.7178577400000000  0.4987619800000000  0.2508343600000000   0.5012380200000000  0.2178577400000000  0.5008343600000000   0.4987619800000000  0.7821422600000000  0.5008343600000000   0.2821422600000000  0.5012380200000000  0.2508343600000000   0.9987619800000000  0.2178577400000000  0.7491656400000000   0.2178577400000000  0.5012380200000000  0.9991656400000000   0.2821422600000000  0.9987619800000000  0.4991656400000000   0.5444083900000001  0.5462176999999999  0.1266122900000000   0.4537823000000000  0.0444083900000000  0.3766122900000000   0.5462176999999999  0.9555916100000000  0.3766122900000000   0.4555916100000000  0.4537823000000000  0.1266122900000000   0.0462177000000000  0.0444083900000000  0.8733877100000000   0.0444083900000000  0.4537823000000000  0.1233877100000000   0.4555916100000000  0.0462177000000000  0.6233877100000000   0.4537823000000000  0.4555916100000000  0.3733877100000000   0.4555916100000000  0.9537823000000000  0.1233877100000000   0.5462176999999999  0.4555916100000000  0.8733877100000000   0.4537823000000000  0.5444083900000001  0.8733877100000000   0.5012380200000000  0.2821422600000000  0.2491656400000000   0.9537823000000000  0.4555916100000000  0.3766122900000000   0.9555916100000000  0.0462177000000000  0.1266122900000000   0.5444083900000001  0.4537823000000000  0.6266122900000000   0.5462176999999999  0.0444083900000000  0.8766122900000000   0.1450301800000000  0.1463759700000000  0.3921999200000000   0.3536240300000000  0.1450301800000000  0.1421999200000000   0.6463759700000000  0.8549698200000000  0.1421999200000000   0.3549698200000000  0.3536240300000000  0.8921999200000000   0.1463759700000000  0.1450301800000000  0.1078000800000000   0.1450301800000000  0.3536240300000000  0.3578000800000000   0.3549698200000000  0.1463759700000000  0.8578000800000000   0.8536240300000000  0.8549698200000000  0.1078000800000000   0.8549698200000000  0.3536240300000000  0.8578000800000000   0.6463759700000000  0.3549698200000000  0.1078000800000000   0.3536240300000000  0.6450301800000000  0.1078000800000000   0.6450301800000000  0.1463759700000000  0.3578000800000000   0.8536240300000000  0.3549698200000000  0.1421999200000000   0.8549698200000000  0.1463759700000000  0.8921999200000000   0.6450301800000000  0.3536240300000000  0.3921999200000000   0.1463759700000000  0.6450301800000000  0.1421999200000000   0.4987619800000000  0.2178577400000000  0.0008343600000000   0.4987619800000000  0.2821422600000000  0.7491656400000000   0.5012380200000000  0.7178577400000000  0.7491656400000000   0.7178577400000000  0.9987619800000000  0.9991656400000000   0.0012380200000000  0.2821422600000000  0.5008343600000000   0.7821422600000000  0.9987619800000000  0.2508343600000000   0.7178577400000000  0.5012380200000000  0.7508343600000000   0.2821422600000000  0.0012380200000000  0.9991656400000000   0.0749441400000000  0.9250558600000000  0.7500000000000000   0.0749441400000000  0.5749441399999999  0.0000000000000000   0.9250558600000000  0.4250558600000000  0.0000000000000000   0.9250558600000000  0.0749441400000000  0.7500000000000000   0.9250558600000000  0.5749441399999999  0.5000000000000000   0.9250558600000000  0.9250558600000000  0.2500000000000000   0.0749441400000000  0.0749441400000000  0.2500000000000000   0.0749441400000000  0.4250558600000000  0.5000000000000000   0.5749441399999999  0.4250558600000000  0.2500000000000000   0.5749441399999999  0.0749441400000000  0.5000000000000000   0.4250558600000000  0.9250558600000000  0.5000000000000000   0.4250558600000000  0.5749441399999999  0.2500000000000000   0.4250558600000000  0.0749441400000000  0.0000000000000000   0.4250558600000000  0.4250558600000000  0.7500000000000000   0.5749441399999999  0.5749441399999999  0.7500000000000000   0.5749441399999999  0.9250558600000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     1     1 0.000 0.000 0.000