# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d2f5cc0-db9e-4aec-86aa-28bfb90ce352/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 Nd10S19 / P4_2/n (86) / materials id 560786](https://mdr.nims.go.jp/datasets/c3498c6a-5229-46df-9be7-54ad0d270234)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  38</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 Nd S   1.0     8.8224641300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8224641300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0151216699999992 Nd S  20  38Direct   0.0979370600000000  0.2091974100000000  0.1277039300000000   0.5000000000000000  0.0000000000000000  0.6351103300000001   0.8961294700000000  0.8055678300000000  0.6466534100000000   0.1944321700000000  0.8961294700000000  0.3533465900000000   0.4020629400000000  0.2908025900000000  0.3722960700000000   0.9020629400000000  0.7908025900000000  0.1277039300000000   0.8055678300000000  0.1038705300000000  0.3533465900000000   0.2908025900000000  0.5979370600000000  0.6277039300000000   0.6944321700000000  0.3961294700000000  0.1466534100000000   0.5000000000000000  0.0000000000000000  0.1351103300000000   0.1038705300000000  0.1944321700000000  0.6466534100000000   0.7091974100000000  0.4020629400000000  0.6277039300000000   0.7908025900000000  0.0979370600000000  0.8722960700000000   0.6038705300000000  0.6944321700000000  0.8533465900000000   0.2091974100000000  0.9020629400000000  0.8722960700000000   0.5979370600000000  0.7091974100000000  0.3722960700000000   0.0000000000000000  0.5000000000000000  0.3648896700000000   0.3961294700000000  0.3055678300000000  0.8533465900000000   0.3055678300000000  0.6038705300000000  0.1466534100000000   0.0000000000000000  0.5000000000000000  0.8648896699999999   0.8976924400000000  0.8021764500000000  0.3122365200000000   0.0000000000000000  0.5000000000000000  0.1842395600000000   0.1738324700000000  0.3612962500000000  0.5001836500000000   0.2998557600000000  0.5975120700000001  0.3238859200000000   0.7001442400000000  0.4024879300000000  0.3238859200000000   0.2802230400000000  0.0574357400000000  0.5011363000000000   0.0000000000000000  0.5000000000000000  0.6842395600000000   0.7802230400000000  0.5574357400000001  0.9988637000000000   0.2197769600000000  0.4425642600000000  0.9988637000000000   0.9425642600000000  0.2802230400000000  0.4988637000000000   0.3612962500000000  0.8261675300000000  0.4998163500000000   0.5000000000000000  0.0000000000000000  0.8157604400000000   0.7197769600000000  0.9425642600000000  0.5011363000000000   0.7998557600000000  0.0975120700000000  0.1761140800000000   0.4425642600000000  0.7802230400000000  0.0011363000000000   0.1387037500000000  0.6738324700000000  0.0001836500000000   0.3261675300000000  0.1387037500000000  0.9998163500000000   0.1023075600000000  0.1978235500000000  0.3122365200000000   0.5574357400000001  0.2197769600000000  0.0011363000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3021764500000000  0.6023075600000001  0.8122365200000000   0.4024879300000000  0.2998557600000000  0.6761140800000001   0.8261675300000000  0.6387037500000000  0.5001836500000000   0.0975120700000000  0.2001442400000000  0.8238859199999999   0.9024879299999999  0.7998557600000000  0.8238859199999999   0.0574357400000000  0.7197769600000000  0.4988637000000000   0.6023075600000001  0.6978235500000001  0.1877634800000000   0.5975120700000001  0.7001442400000000  0.6761140800000001   0.5000000000000000  0.0000000000000000  0.3157604400000000   0.8612962500000000  0.3261675300000000  0.0001836500000000   0.3976924400000000  0.3021764500000000  0.1877634800000000   0.6387037500000000  0.1738324700000000  0.4998163500000000   0.6978235500000001  0.3976924400000000  0.8122365200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6738324700000000  0.8612962500000000  0.9998163500000000   0.8021764500000000  0.1023075600000000  0.6877634800000000   0.2001442400000000  0.9024879299999999  0.1761140800000000   0.1978235500000000  0.8976924400000000  0.6877634800000000vasp-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     2     1 0.000 0.000 0.000