# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9f5a6fb-f8a3-4710-ab5a-0f3fc13506fe/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 Na6P4Pb3S16 / R3m (160) / materials id 560831](https://mdr.nims.go.jp/datasets/5ccfc641-104a-4d00-b872-4496242f5252)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   9</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  48</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 = 337.429300     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 Na P Pb S   1.0    19.2245064100000000    0.0000000000000000    0.0000000000000000    -9.6122531999999996   16.6489109199999987    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0932497100000003 Na P Pb S  18  12   9  48Direct   0.2144829300000000  0.9797319100000000  0.6339151199999999   0.4319156500000000  0.3130652500000000  0.9672484500000000   0.2144829300000000  0.2347510100000000  0.6339151199999999   0.3536014200000000  0.4521837400000000  0.3005817900000000   0.4319156500000000  0.1188504100000000  0.9672484500000000   0.3536014200000000  0.9014176800000000  0.3005817900000000   0.8811495900000000  0.3130652500000000  0.9672484500000000   0.0985823200000000  0.6463985800000001  0.3005817900000000   0.8811495900000000  0.5680843500000000  0.9672484500000000   0.0202680900000000  0.7855170700000000  0.6339151199999999   0.0985823200000000  0.4521837400000000  0.3005817900000000   0.0202680900000000  0.2347510100000000  0.6339151199999999   0.5478162600000001  0.6463985800000001  0.3005817900000000   0.7652489900000000  0.9797319100000000  0.6339151199999999   0.5478162600000001  0.9014176800000000  0.3005817900000000   0.6869347500000000  0.1188504100000000  0.9672484500000000   0.7652489900000000  0.7855170700000000  0.6339151199999999   0.6869347500000000  0.5680843500000000  0.9672484500000000   0.1580969500000000  0.3161939000000000  0.0764613600000000   0.3504727600000000  0.1752363900000000  0.4097946900000000   0.1580969500000000  0.8419030500000000  0.0764613600000000   0.0000000000000000  0.0000000000000000  0.4225559900000000   0.8247636100000000  0.6495272400000001  0.4097946900000000   0.0171394300000000  0.5085697200000000  0.7431280300000001   0.8247636100000000  0.1752363900000000  0.4097946900000000   0.6666666700000000  0.3333333300000000  0.7558893300000000   0.4914302800000000  0.9828605700000000  0.7431280300000001   0.6838061000000000  0.8419030500000000  0.0764613600000000   0.4914302800000000  0.5085697200000000  0.7431280300000001   0.3333333300000000  0.6666666700000000  0.0892226600000000   0.2447273200000000  0.4894546500000000  0.7604850800000000   0.2447273200000000  0.7552726800000000  0.7604850800000000   0.1772120100000000  0.0886060100000000  0.0938184100000000   0.9113939900000000  0.8227879900000000  0.0938184100000000   0.9113939900000000  0.0886060100000000  0.0938184100000000   0.8438786800000000  0.4219393400000000  0.4271517400000000   0.5780606600000000  0.1561213200000000  0.4271517400000000   0.5780606600000000  0.4219393400000000  0.4271517400000000   0.5105453500000000  0.7552726800000000  0.7604850800000000   0.2697371800000000  0.3649961200000000  0.9316605700000000   0.2746607700000000  0.7253392300000000  0.1971696300000000   0.4285922800000000  0.3969294900000000  0.5983272399999999   0.0000000000000000  0.0000000000000000  0.0853056900000000   0.2746607700000000  0.5493215499999999  0.1971696300000000   0.3256780000000000  0.1628390000000000  0.7392330499999999   0.0977076900000000  0.1954153800000000  0.0114955700000000   0.1704943300000000  0.3409886700000000  0.4058997200000000   0.1704943300000000  0.8295056700000000  0.4058997200000000   0.4285922800000000  0.0316627900000000  0.5983272399999999   0.1173451100000000  0.0586725600000000  0.5305029600000000   0.2697371800000000  0.9047410500000000  0.9316605700000000   0.3016705400000000  0.0635961600000000  0.2649939000000000   0.3016705400000000  0.2380743900000000  0.2649939000000000   0.4712512800000000  0.2356256500000000  0.3448289000000000   0.0977076900000000  0.9022923100000000  0.0114955700000000   0.9364038400000000  0.6983294600000001  0.2649939000000000   0.9413274400000000  0.0586725600000000  0.5305029600000000   0.0952589500000000  0.7302628200000000  0.9316605700000000   0.6666666700000000  0.3333333300000000  0.4186390200000000   0.9413274400000000  0.8826548900000000  0.5305029600000000   0.9923446700000000  0.4961723400000000  0.0725663900000000   0.7643743500000000  0.5287487199999998  0.3448289000000000   0.8371610000000000  0.6743220000000000  0.7392330499999999   0.8371610000000000  0.1628390000000000  0.7392330499999999   0.0952589500000000  0.3649961200000000  0.9316605700000000   0.7840117799999999  0.3920059000000000  0.8638363000000000   0.9364038400000000  0.2380743900000000  0.2649939000000000   0.9683372099999999  0.3969294900000000  0.5983272399999999   0.9683372099999999  0.5714077200000001  0.5983272399999999   0.1379179500000000  0.5689589800000000  0.6781622400000000   0.7643743500000000  0.2356256500000000  0.3448289000000000   0.6030705100000000  0.0316627900000000  0.5983272399999999   0.6079941000000000  0.3920059000000000  0.8638363000000000   0.7619256100000000  0.0635961600000000  0.2649939000000000   0.3333333300000000  0.6666666700000000  0.7519723500000000   0.6079941000000000  0.2159882200000000  0.8638363000000000   0.6590113300000000  0.8295056700000000  0.4058997200000000   0.4310410200000000  0.8620820499999999  0.6781622400000000   0.5038276600000000  0.0076553300000000  0.0725663900000000   0.5038276600000000  0.4961723400000000  0.0725663900000000   0.7619256100000000  0.6983294600000001  0.2649939000000000   0.4506784500000000  0.7253392300000000  0.1971696300000000   0.6030705100000000  0.5714077200000001  0.5983272399999999   0.6350038800000000  0.7302628200000000  0.9316605700000000   0.6350038800000000  0.9047410500000000  0.9316605700000000   0.8045846200000000  0.9022923100000000  0.0114955700000000   0.4310410200000000  0.5689589800000000  0.6781622400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     3 0.000 0.000 0.000