# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccb31c14-8560-4cd4-aea8-560b853e782b/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 K2InP2S7 / C2/m (12) / materials id 862780](https://mdr.nims.go.jp/datasets/85a85568-eab9-4e3f-9f87-a8653fa20bc7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</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 = 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 K In P S   1.0    14.3029289199999994    0.0000000000000000    0.0866079600000000     0.0000000000000000   10.5612198100000008    0.0000000000000000    -2.8229028500000002    0.0000000000000000    8.1607503200000000 K In P S   8   4   8  28Direct   0.3297768200000000  0.7204246999999999  0.8379731400000000   0.6702231800000000  0.7204246999999999  0.1620268600000000   0.6702231800000000  0.2795753000000000  0.1620268600000000   0.3297768200000000  0.2795753000000000  0.8379731400000000   0.8297768200000000  0.2204247000000000  0.8379731400000000   0.1702231800000000  0.2204247000000000  0.1620268600000000   0.1702231800000000  0.7795753000000000  0.1620268600000000   0.8297768200000000  0.7795753000000000  0.8379731400000000   0.5000000000000000  0.8122413400000000  0.5000000000000000   0.5000000000000000  0.1877586600000000  0.5000000000000000   0.0000000000000000  0.3122413400000000  0.5000000000000000   0.0000000000000000  0.6877586600000001  0.5000000000000000   0.9393144900000000  0.0000000000000000  0.5601366700000000   0.0606855100000000  0.0000000000000000  0.4398633300000000   0.3884785300000000  0.0000000000000000  0.1844985100000000   0.6115214700000000  0.0000000000000000  0.8155014899999999   0.4393144900000000  0.5000000000000000  0.5601366700000000   0.5606855100000000  0.5000000000000000  0.4398633300000000   0.8884785300000000  0.5000000000000000  0.1844985100000000   0.1115214700000000  0.5000000000000000  0.8155014899999999   0.5325404899999999  0.8359659500000001  0.8085106600000000   0.4674595100000000  0.8359659500000001  0.1914893400000000   0.4674595100000000  0.1640340500000000  0.1914893400000000   0.5325404899999999  0.1640340500000000  0.8085106600000000   0.9953229900000000  0.0000000000000000  0.8017096100000000   0.0046770100000000  0.0000000000000000  0.1982903900000000   0.3561607400000000  0.6571556400000000  0.4658841800000000   0.6438392600000000  0.6571556400000000  0.5341158200000000   0.6438392600000000  0.3428443600000000  0.5341158200000000   0.3561607400000000  0.3428443600000000  0.4658841800000000   0.2657844700000000  0.0000000000000000  0.9906591700000000   0.7342155299999999  0.0000000000000000  0.0093408300000000   0.3610194300000000  0.0000000000000000  0.4104561500000000   0.6389805700000000  0.0000000000000000  0.5895438500000000   0.0325404900000000  0.3359659500000000  0.8085106600000000   0.9674595100000000  0.3359659500000000  0.1914893400000000   0.9674595100000000  0.6640340499999999  0.1914893400000000   0.0325404900000000  0.6640340499999999  0.8085106600000000   0.4953229900000000  0.5000000000000000  0.8017096100000000   0.5046770100000000  0.5000000000000000  0.1982903900000000   0.8561607400000000  0.1571556400000000  0.4658841800000000   0.1438392600000000  0.1571556400000000  0.5341158200000000   0.1438392600000000  0.8428443600000000  0.5341158200000000   0.8561607400000000  0.8428443600000000  0.4658841800000000   0.7657844700000001  0.5000000000000000  0.9906591700000000   0.2342155300000000  0.5000000000000000  0.0093408300000000   0.8610194300000000  0.5000000000000000  0.4104561500000000   0.1389805700000000  0.5000000000000000  0.5895438500000000vasp-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     2     2 0.000 0.000 0.000