# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef7c63c0-c82d-43bb-bca7-f9ddeacf7700/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(PS4)2 / P2_1/c (14) / materials id 542974](https://mdr.nims.go.jp/datasets/15874425-532c-4365-9b55-e72ff25b5122)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Nd P S K   1.0     9.0278098399999998    0.0000000000000000   -0.0079762500000000     0.0000000000000000   16.9155055700000005    0.0000000000000000    -0.1349518700000000    0.0000000000000000    9.5414217400000005 Nd P S K   4   8  32  12Direct   0.7726527300000000  0.0130097100000000  0.9727721600000000   0.2273472700000000  0.5130097100000000  0.5272278400000000   0.2273472700000000  0.9869902900000000  0.0272278400000000   0.7726527300000000  0.4869902900000000  0.4727721600000000   0.9981448300000000  0.6012311699999999  0.7421517500000000   0.0018551700000000  0.1012311700000000  0.7578482500000000   0.0018551700000000  0.3987688300000000  0.2578482500000000   0.9981448300000000  0.8987688300000000  0.2421517500000000   0.5267523700000001  0.4021541900000000  0.7200493299999999   0.4732476300000000  0.9021541900000000  0.7799506700000001   0.4732476300000000  0.5978458099999999  0.2799506700000000   0.5267523700000001  0.0978458100000000  0.2200493300000000   0.8828863900000000  0.6781971000000000  0.8586708800000000   0.1171136100000000  0.1781971000000000  0.6413291200000000   0.1171136100000000  0.3218029000000000  0.1413291200000000   0.8828863900000000  0.8218029000000000  0.3586708800000000   0.7793240900000000  0.1123799700000000  0.7253383500000000   0.2206759100000000  0.6123799700000000  0.7746616500000000   0.2206759100000000  0.8876200300000000  0.2746616500000000   0.7793240900000000  0.3876200300000000  0.2253383500000000   0.9447730100000000  0.4832630500000000  0.7537081400000000   0.0552269900000000  0.9832630500000000  0.7462918599999999   0.0552269900000000  0.5167369500000000  0.2462918600000000   0.9447730100000000  0.0167369500000000  0.2537081400000000   0.9670758900000000  0.6221899900000001  0.5302703799999999   0.0329241100000000  0.1221899900000000  0.9697296200000000   0.0329241100000000  0.3778100100000000  0.4697296200000000   0.9670758900000000  0.8778100100000000  0.0302703800000000   0.5714994099999999  0.3761490000000000  0.9221480500000000   0.4285005900000000  0.8761490000000000  0.5778519500000000   0.4285005900000000  0.6238509999999999  0.0778519500000000   0.5714994099999999  0.1238510000000000  0.4221480500000000   0.6678849200000000  0.3430903300000000  0.5910036300000000   0.3321150800000000  0.8430903300000000  0.9089963700000000   0.3321150800000000  0.6569096700000000  0.4089963700000000   0.6678849200000000  0.1569096700000000  0.0910036300000000   0.3126628900000000  0.3706890300000000  0.6713032299999999   0.6873371100000000  0.8706890300000000  0.8286967700000000   0.6873371100000000  0.6293109700000000  0.3286967700000000   0.3126628900000000  0.1293109700000000  0.1713032300000000   0.4601276600000000  0.0220017400000000  0.8237888500000000   0.5398723400000001  0.5220017400000000  0.6762111500000000   0.5398723400000001  0.9779982600000000  0.1762111500000000   0.4601276600000000  0.4779982600000000  0.3237888500000000   0.8808441800000000  0.2926475600000000  0.8690044500000000   0.1191558200000000  0.7926475600000000  0.6309955500000000   0.1191558200000000  0.7073524400000000  0.1309955500000000   0.8808441800000000  0.2073524400000000  0.3690044500000000   0.3867740900000000  0.2124244900000000  0.8722862200000000   0.6132259099999999  0.7124244900000001  0.6277137800000000   0.6132259099999999  0.7875755100000000  0.1277137800000000   0.3867740900000000  0.2875755100000000  0.3722862200000000   0.2654056700000000  0.4666678600000000  0.9859331500000000   0.7345943300000000  0.9666678600000000  0.5140668500000001   0.7345943300000000  0.5333321400000000  0.0140668500000000   0.2654056700000000  0.0333321400000000  0.4859331500000000vasp-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     2     1     2 0.000 0.000 0.000