# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4bf8afc3-bd3d-48ee-bbbf-045e458a4eeb/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 Ca2Sb2S5 / P2_1/c (14) / materials id 29284](https://mdr.nims.go.jp/datasets/68b6580a-7d33-461f-9fa9-78b618b47cd2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 S Ca Sb   1.0    14.8736876799999997    0.0000000000000000   -0.1008811600000000     0.0000000000000000    5.6443606400000004    0.0000000000000000    -4.0533837999999998    0.0000000000000000   10.4918992200000005 S Ca Sb  20   8   8Direct   0.2995262000000000  0.2622869100000000  0.6556217400000000   0.7004737999999999  0.7622869100000000  0.8443782600000000   0.7004737999999999  0.7377130900000000  0.3443782600000000   0.2995262000000000  0.2377130900000000  0.1556217400000000   0.8818612500000000  0.2976143300000000  0.9394719100000000   0.1181387500000000  0.7976143300000000  0.5605280900000000   0.1181387500000000  0.7023856700000000  0.0605280900000000   0.8818612500000000  0.2023856700000000  0.4394719100000000   0.6946877000000000  0.2655372500000000  0.5973097300000000   0.3053123000000000  0.7655372499999999  0.9026902700000000   0.3053123000000000  0.7344627500000001  0.4026902700000000   0.6946877000000000  0.2344627500000000  0.0973097300000000   0.5005858300000000  0.0060279900000000  0.8458991800000000   0.4994141700000000  0.5060279900000000  0.6541008200000000   0.4994141700000000  0.9939720100000000  0.1541008200000000   0.5005858300000000  0.4939720100000000  0.3458991800000000   0.9006993400000000  0.7688677700000000  0.7197639700000000   0.0993006600000000  0.2688677700000000  0.7802360300000000   0.0993006600000000  0.2311322300000000  0.2802360300000000   0.9006993400000000  0.7311322300000000  0.2197639700000000   0.6649387400000000  0.2630629100000000  0.8329878600000000   0.3350612600000000  0.7630629100000000  0.6670121400000000   0.3350612600000000  0.7369370900000001  0.1670121400000000   0.6649387400000000  0.2369370900000000  0.3329878600000000   0.1059630600000000  0.7294271900000000  0.3047165800000000   0.8940369400000000  0.2294271900000000  0.1952834200000000   0.8940369400000000  0.2705728100000000  0.6952834200000000   0.1059630600000000  0.7705728100000000  0.8047165800000000   0.3812196000000000  0.1585757800000000  0.9423210700000000   0.6187804000000000  0.6585757800000001  0.5576789300000000   0.6187804000000000  0.8414242199999999  0.0576789300000000   0.3812196000000000  0.3414242200000000  0.4423210700000000   0.1215935400000000  0.2390348800000000  0.5704161200000000   0.8784064600000000  0.7390348799999999  0.9295838800000000   0.8784064600000000  0.7609651200000001  0.4295838800000000   0.1215935400000000  0.2609651200000000  0.0704161200000000vasp-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     3     2 0.000 0.000 0.000