# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/172d4c88-fc28-49fd-be0c-cf64be3069e6/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 LiSb(PO3)4 / C2/c (15) / materials id 504353](https://mdr.nims.go.jp/datasets/6decf5f5-592c-472e-85c8-d9ca0aaa1b73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</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 = 648.744200     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 Li O P Sb   1.0    16.2499462000000001    0.0000000000000000   -0.0305423500000000     0.0000000000000000    7.0031244600000004    0.0000000000000000    -5.6624300099999996    0.0000000000000000    7.8795120000000001 Li O P Sb   4  48  16   4Direct   0.0000000000000000  0.3057390400000000  0.2500000000000000   0.0000000000000000  0.6942609600000000  0.7500000000000000   0.5000000000000000  0.8057390400000000  0.2500000000000000   0.5000000000000000  0.1942609600000000  0.7500000000000000   0.6224721700000000  0.7763453600000000  0.6981948099999999   0.6534677500000000  0.1282649000000000  0.7288131099999999   0.6249091800000000  0.3952838900000000  0.5235074300000000   0.7515258900000000  0.4271539300000000  0.8458757200000000   0.9331646300000001  0.0853533400000000  0.2777071700000000   0.7484741100000001  0.9271539300000000  0.6541242800000000   0.8750908200000000  0.8952838900000000  0.9764925700000000   0.9346723100000001  0.4821988800000000  0.0667286800000000   0.0653276900000000  0.4821988800000000  0.4332713200000000   0.8465322500000000  0.6282649000000000  0.7711868900000001   0.8775278300000000  0.2763453600000000  0.8018051900000001   0.0668353700000000  0.0853533400000000  0.2222928300000000   0.9331646300000001  0.9146466600000001  0.7777071700000000   0.1224721700000000  0.7236546400000000  0.1981948100000000   0.1534677500000000  0.3717351000000000  0.2288131100000000   0.9346723100000001  0.5178011200000000  0.5667286800000000   0.0653276900000000  0.5178011200000000  0.9332713200000000   0.1249091800000000  0.1047161100000000  0.0235074300000000   0.2515258900000000  0.0728460700000000  0.3458757200000000   0.0668353700000000  0.9146466600000001  0.7222928300000000   0.2484741100000000  0.5728460700000000  0.1541242800000000   0.3750908200000000  0.6047161100000000  0.4764925700000000   0.3465322500000000  0.8717351000000000  0.2711868900000000   0.3775278300000000  0.2236546400000000  0.3018051900000000   0.1224721700000000  0.2763453600000000  0.6981948099999999   0.1534677500000000  0.6282649000000000  0.7288131099999999   0.1249091800000000  0.8952838900000000  0.5235074300000000   0.2515258900000000  0.9271539300000000  0.8458757200000000   0.4331646300000000  0.5853533399999999  0.2777071700000000   0.2484741100000000  0.4271539300000000  0.6541242800000000   0.3750908200000000  0.3952838900000000  0.9764925700000000   0.4346723100000000  0.9821988800000000  0.0667286800000000   0.5653276899999999  0.9821988800000000  0.4332713200000000   0.3465322500000000  0.1282649000000000  0.7711868900000001   0.3775278300000000  0.7763453600000000  0.8018051900000001   0.5668353699999999  0.5853533399999999  0.2222928300000000   0.4331646300000000  0.4146466600000000  0.7777071700000000   0.6224721700000000  0.2236546400000000  0.1981948100000000   0.6534677500000000  0.8717351000000000  0.2288131100000000   0.4346723100000000  0.0178011200000000  0.5667286800000000   0.5653276899999999  0.0178011200000000  0.9332713200000000   0.6249091800000000  0.6047161100000000  0.0235074300000000   0.7515258900000000  0.5728460700000000  0.3458757200000000   0.5668353699999999  0.4146466600000000  0.7222928300000000   0.7484741100000001  0.0728460700000000  0.1541242800000000   0.8750908200000000  0.1047161100000000  0.4764925700000000   0.8465322500000000  0.3717351000000000  0.2711868900000000   0.8775278300000000  0.7236546400000000  0.3018051900000000   0.6441363300000000  0.3528679200000000  0.6915351800000000   0.6383186700000000  0.9423234200000000  0.6191591800000000   0.8616813300000000  0.4423234200000000  0.8808408200000000   0.8558636700000000  0.8528679200000000  0.8084648200000000   0.1441363300000000  0.1471320800000000  0.1915351800000000   0.1383186700000000  0.5576765800000000  0.1191591800000000   0.3616813300000000  0.0576765800000000  0.3808408200000000   0.3558636700000000  0.6471320800000000  0.3084648200000000   0.1441363300000000  0.8528679200000000  0.6915351800000000   0.1383186700000000  0.4423234200000000  0.6191591800000000   0.3616813300000000  0.9423234200000000  0.8808408200000000   0.3558636700000000  0.3528679200000000  0.8084648200000000   0.6441363300000000  0.6471320800000000  0.1915351800000000   0.6383186700000000  0.0576765800000000  0.1191591800000000   0.8616813300000000  0.5576765800000000  0.3808408200000000   0.8558636700000000  0.1471320800000000  0.3084648200000000   0.0000000000000000  0.8212835199999999  0.2500000000000000   0.0000000000000000  0.1787164800000000  0.7500000000000000   0.5000000000000000  0.3212835200000000  0.2500000000000000   0.5000000000000000  0.6787164800000001  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3 0.000 0.000 0.000