# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33bd9b4d-c831-470b-800b-7d20f5578b06/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 K3CuP2S7 / P2_1/c (14) / materials id 558415](https://mdr.nims.go.jp/datasets/6edd395e-e747-4282-946a-06ae4caee724)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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 = 479.242400     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 Cu P S   1.0    15.1281270800000005    0.0000000000000000   -0.0785485300000000     0.0000000000000000    6.6610394499999996    0.0000000000000000    -2.0384000800000002    0.0000000000000000   12.8928411799999996 K Cu P S  12   4   8  28Direct   0.4720734700000000  0.7810237100000000  0.0969651500000000   0.5279265300000000  0.2189762900000000  0.9030348500000001   0.3008121000000000  0.2399845800000000  0.1831284000000000   0.6991879000000000  0.7399845800000000  0.3168716000000000   0.0726113000000000  0.6372991100000001  0.1604521800000000   0.4720734700000000  0.7189762900000001  0.5969651499999999   0.9273887000000000  0.1372991100000000  0.3395478200000000   0.9273887000000000  0.3627008900000000  0.8395478199999999   0.6991879000000000  0.7600154200000000  0.8168716000000000   0.5279265300000000  0.2810237100000000  0.4030348500000000   0.0726113000000000  0.8627008899999999  0.6604521800000001   0.3008121000000000  0.2600154200000000  0.6831284000000000   0.8031719500000000  0.5175607500000000  0.5652969800000001   0.1968280500000000  0.0175607500000000  0.9347030199999999   0.1968280500000000  0.4824392500000000  0.4347030200000000   0.8031719500000000  0.9824392500000000  0.0652969800000000   0.6472435500000000  0.2580281500000000  0.6697744900000000   0.8379576200000000  0.9979616000000000  0.6146807700000000   0.8379576200000000  0.5020384000000000  0.1146807700000000   0.1620423800000000  0.4979616000000000  0.8853192300000000   0.3527564500000000  0.7580281500000000  0.8302255100000000   0.6472435500000000  0.2419718500000000  0.1697744900000000   0.3527564500000000  0.7419718500000000  0.3302255100000000   0.1620423800000000  0.0020384000000000  0.3853192300000000   0.6928768599999999  0.4869111000000000  0.0856042500000000   0.4854560200000000  0.8060416900000000  0.3526149600000000   0.3071231400000000  0.5130889000000001  0.9143957500000000   0.8945902500000000  0.2633893700000000  0.5800479000000001   0.1054097500000000  0.7633893700000001  0.9199520999999999   0.7088829400000001  0.2606206500000000  0.8171676500000000   0.3347564100000000  0.0210160600000000  0.9066573400000000   0.5145439800000000  0.1939583100000000  0.6473850400000001   0.4854560200000000  0.6939583100000000  0.8526149600000000   0.3347564100000000  0.4789839400000000  0.4066573400000000   0.2911170600000000  0.7393793500000000  0.1828323500000000   0.1153148700000000  0.4015956200000000  0.7418692000000000   0.1393468400000000  0.2078672200000000  0.4947357500000000   0.1393468400000000  0.2921327800000000  0.9947357500000000   0.1153148700000000  0.0984043800000000  0.2418692000000000   0.1054097500000000  0.7366106299999999  0.4199521000000000   0.2911170600000000  0.7606206500000000  0.6828323500000000   0.8846851300000000  0.5984043800000001  0.2581308000000000   0.8846851300000000  0.9015956200000000  0.7581308000000000   0.3071231400000000  0.9869111000000000  0.4143957500000000   0.7088829400000001  0.2393793500000000  0.3171676500000000   0.6652435900000000  0.5210160600000000  0.5933426600000000   0.8945902500000000  0.2366106300000000  0.0800479000000000   0.6928768599999999  0.0130889000000000  0.5856042500000000   0.6652435900000000  0.9789839400000000  0.0933426600000000   0.8606531600000000  0.7921327800000000  0.5052642500000000   0.5145439800000000  0.3060416900000000  0.1473850400000000   0.8606531600000000  0.7078672200000000  0.0052642500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3     2 0.000 0.000 0.000