# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/adbf0b41-59e4-405e-a634-4d8114f3848c/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 K3Nd(AsS4)2 / C2/c (15) / materials id 559059](https://mdr.nims.go.jp/datasets/03efb4bf-dcbe-4bac-8d85-46bca14211ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Nd As S   1.0    10.3904503399999992    0.0000000000000000   -0.0066269700000000     0.0000000000000000   18.8827891399999999    0.0000000000000000    -4.1349871800000004    0.0000000000000000    7.9434362800000002 K Nd As S  12   4   8  32Direct   0.5000000000000000  0.4959541800000000  0.2500000000000000   0.0000000000000000  0.0040458200000000  0.7500000000000000   0.5000000000000000  0.2420453700000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2579546300000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.9959541800000000  0.2500000000000000   0.5000000000000000  0.5040458200000000  0.7500000000000000   0.0000000000000000  0.7420453700000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7579546300000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2568717500000000  0.7500000000000000   0.0000000000000000  0.2431282500000000  0.2500000000000000   0.0000000000000000  0.7568717500000000  0.7500000000000000   0.5000000000000000  0.7431282500000000  0.2500000000000000   0.7167434800000000  0.3765234700000000  0.1026622100000000   0.7832565200000000  0.1234765300000000  0.8973377900000000   0.2167434800000000  0.1234765300000000  0.6026622100000000   0.2832565200000000  0.3765234700000000  0.3973377900000000   0.2167434800000000  0.8765234700000000  0.1026622100000000   0.2832565200000000  0.6234765300000000  0.8973377900000000   0.7167434800000000  0.6234765300000000  0.6026622100000000   0.7832565200000000  0.8765234700000000  0.3973377900000000   0.0163681800000000  0.1428602500000000  0.0224503600000000   0.2466446000000000  0.4881319200000000  0.3722499000000000   0.8141620899999999  0.3225736700000000  0.3453466500000000   0.3141620900000000  0.1774263300000000  0.8453466500000000   0.2015361000000000  0.3277450200000000  0.5585217700000000   0.7533554000000000  0.4881319200000000  0.1277501000000000   0.6858379100000001  0.1774263300000000  0.6546533500000000   0.2984639000000000  0.1722549800000000  0.4414782300000000   0.5163681800000000  0.3571397500000000  0.5224503600000000   0.7984639000000000  0.3277450200000000  0.9414782300000000   0.7015361000000000  0.1722549800000000  0.0585217700000000   0.2533554000000000  0.0118680800000000  0.6277501000000000   0.1858379100000000  0.3225736700000000  0.1546533500000000   0.4836318200000000  0.3571397500000000  0.9775496400000000   0.9836318200000000  0.1428602500000000  0.4775496400000000   0.7466446000000000  0.0118680800000000  0.8722499000000000   0.5163681800000000  0.6428602500000000  0.0224503600000000   0.7466446000000000  0.9881319200000001  0.3722499000000000   0.3141620900000000  0.8225736700000000  0.3453466500000000   0.8141620899999999  0.6774263300000001  0.8453466500000000   0.7015361000000000  0.8277450200000001  0.5585217700000000   0.2533554000000000  0.9881319200000001  0.1277501000000000   0.1858379100000000  0.6774263300000001  0.6546533500000000   0.7984639000000000  0.6722549799999999  0.4414782300000000   0.0163681800000000  0.8571397500000000  0.5224503600000000   0.2984639000000000  0.8277450200000001  0.9414782300000000   0.2015361000000000  0.6722549799999999  0.0585217700000000   0.7533554000000000  0.5118680799999999  0.6277501000000000   0.6858379100000001  0.8225736700000000  0.1546533500000000   0.9836318200000000  0.8571397500000000  0.9775496400000000   0.4836318200000000  0.6428602500000000  0.4775496400000000   0.2466446000000000  0.5118680799999999  0.8722499000000000vasp-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     2     1     2 0.000 0.000 0.000