# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/662f10cb-7b9b-4cf8-a478-177fd45ea1e9/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 K3Ta2AsSe11 / Cc (9) / materials id 683905](https://mdr.nims.go.jp/datasets/a7988f5e-ef2a-4a52-9723-a035ecef5a7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  88</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 K Ta As Se   1.0    14.8490128400000003    0.0000000000000000    0.0513812400000000     0.0000000000000000   13.0268459100000005    0.0000000000000000    -1.6535569600000000    0.0000000000000000    9.6362461499999998 K Ta As Se  12   8   4  44Direct   0.2651789400000000  0.0684115800000000  0.9146212100000000   0.6501400100000000  0.9178884700000000  0.1572660300000000   0.2651789400000000  0.9315884200000000  0.4146212100000000   0.5204664299999999  0.5726505900000001  0.2566086300000000   0.6501400100000000  0.0821115300000000  0.6572660299999999   0.5204664299999999  0.4273494100000000  0.7566086300000000   0.7651789400000000  0.5684115800000000  0.9146212100000000   0.1501400100000000  0.4178884700000000  0.1572660300000000   0.7651789400000000  0.4315884200000000  0.4146212100000000   0.0204664300000000  0.0726505900000000  0.2566086300000000   0.1501400100000000  0.5821115299999999  0.6572660299999999   0.0204664300000000  0.9273494100000000  0.7566086300000000   0.3835735900000000  0.7984180800000000  0.8330704000000000   0.5643060400000000  0.7278957200000000  0.6446397900000000   0.3835735900000000  0.2015819200000000  0.3330704000000000   0.5643060400000000  0.2721042800000000  0.1446397900000000   0.8835735900000000  0.2984180800000000  0.8330704000000000   0.0643060400000000  0.2278957200000000  0.6446397900000000   0.8835735900000000  0.7015819200000000  0.3330704000000000   0.0643060400000000  0.7721042800000000  0.1446397900000000   0.8005934200000000  0.1626886700000000  0.1087213300000000   0.8005934200000000  0.8373113300000000  0.6087213300000001   0.3005934200000000  0.6626886700000000  0.1087213300000000   0.3005934200000000  0.3373113300000000  0.6087213300000001   0.6474972400000000  0.1562983400000000  0.9855130200000000   0.4322628200000000  0.7494901800000000  0.4316308200000000   0.4598307100000000  0.9049389999999999  0.6596029900000000   0.1361688000000000  0.9240608299999999  0.0857520100000000   0.1361688000000000  0.0759391700000000  0.5857520100000000   0.3707203800000000  0.1728919500000000  0.5937179500000000   0.2287053300000000  0.1676634700000000  0.2468930300000000   0.3952367800000000  0.6591621900000000  0.6293852300000000   0.3952367800000000  0.3408378100000000  0.1293852300000000   0.4322628200000000  0.2505098200000000  0.9316308200000000   0.3707203800000000  0.8271080500000000  0.0937179500000000   0.4701206600000000  0.9689253100000000  0.8896850600000000   0.8771500200000000  0.8968680500000000  0.4156942300000000   0.8771500200000000  0.1031319500000000  0.9156942299999999   0.5584022500000000  0.2942365200000000  0.4090155800000000   0.6788765500000000  0.1892261000000000  0.3401727100000000   0.4598307100000000  0.0950610000000000  0.1596029900000000   0.6788765500000000  0.8107739000000000  0.8401727100000000   0.6474972400000000  0.8437016600000000  0.4855130200000000   0.2287053300000000  0.8323365300000000  0.7468930300000001   0.5584022500000000  0.7057634800000000  0.9090155800000000   0.4701206600000000  0.0310746900000000  0.3896850600000000   0.1474972400000000  0.6562983400000000  0.9855130200000000   0.9322628200000000  0.2494901800000000  0.4316308200000000   0.9598307100000000  0.4049390000000000  0.6596029900000000   0.6361688000000000  0.4240608300000000  0.0857520100000000   0.6361688000000000  0.5759391700000001  0.5857520100000000   0.8707203800000000  0.6728919500000000  0.5937179500000000   0.7287053299999999  0.6676634699999999  0.2468930300000000   0.8952367800000000  0.1591621900000000  0.6293852300000000   0.8952367800000000  0.8408378100000000  0.1293852300000000   0.9322628200000000  0.7505098200000000  0.9316308200000000   0.8707203800000000  0.3271080500000000  0.0937179500000000   0.9701206600000000  0.4689253100000000  0.8896850600000000   0.3771500200000000  0.3968680500000000  0.4156942300000000   0.3771500200000000  0.6031319500000000  0.9156942299999999   0.0584022500000000  0.7942365200000000  0.4090155800000000   0.1788765500000000  0.6892261000000000  0.3401727100000000   0.9598307100000000  0.5950610000000001  0.1596029900000000   0.1788765500000000  0.3107739000000000  0.8401727100000000   0.1474972400000000  0.3437016600000000  0.4855130200000000   0.7287053299999999  0.3323365300000000  0.7468930300000001   0.0584022500000000  0.2057634800000000  0.9090155800000000   0.9701206600000000  0.5310746900000001  0.3896850600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     2 0.000 0.000 0.000