# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa68d1f8-35dc-4a08-8825-8644097d36b0/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 In2(SO4)3 / P2_1/c (14) / materials id 9209](https://mdr.nims.go.jp/datasets/25deefb8-16b4-45f7-ba37-7518c860a112)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O S In   1.0     8.5476423799999992    0.0000000000000000    0.0191046500000000     0.0000000000000000    8.8763807200000002    0.0000000000000000    -8.3460068700000001    0.0000000000000000   12.0054679899999996 O S In  48  12   8Direct   0.8388875900000000  0.0768308500000000  0.5590562500000000   0.1611124100000000  0.5768308500000000  0.9409437500000000   0.1611124100000000  0.9231691500000000  0.4409437500000000   0.8388875900000000  0.4231691500000000  0.0590562500000000   0.2667077300000000  0.1818324800000000  0.9534777000000000   0.7332922700000000  0.6818324800000000  0.5465223000000000   0.7332922700000000  0.8181675200000000  0.0465223000000000   0.2667077300000000  0.3181675200000000  0.4534777000000000   0.1290698900000000  0.9180052600000000  0.1884627800000000   0.8709301100000000  0.4180052600000000  0.3115372200000000   0.8709301100000000  0.0819947400000000  0.8115372199999999   0.1290698900000000  0.5819947400000001  0.6884627800000001   0.1196135300000000  0.0081297300000000  0.7378859500000000   0.8803864700000000  0.5081297299999998  0.7621140500000000   0.8803864700000000  0.9918702700000001  0.2621140500000000   0.1196135300000000  0.4918702700000000  0.2378859500000000   0.4291796500000000  0.9769554100000000  0.2142993500000000   0.4603351800000000  0.2996528300000000  0.9015139200000000   0.5396648200000000  0.7003471700000000  0.0984860800000000   0.4603351800000000  0.2003471700000000  0.4015139200000000   0.0421394400000000  0.2292803100000000  0.1880535700000000   0.9578605600000000  0.7292803100000000  0.3119464300000000   0.9578605600000000  0.7707196900000000  0.8119464300000000   0.0421394400000000  0.2707196900000000  0.6880535700000000   0.6028717200000000  0.3688729500000000  0.5616679900000000   0.3971282800000000  0.8688729500000000  0.9383320100000000   0.3971282800000000  0.6311270500000000  0.4383320100000000   0.6028717200000000  0.1311270500000000  0.0616679900000000   0.1556963800000000  0.3845178600000000  0.1004814000000000   0.8443036200000000  0.8845178600000000  0.3995186000000000   0.8443036200000000  0.6154821400000000  0.8995185999999999   0.1556963800000000  0.1154821400000000  0.6004814000000001   0.3120132200000000  0.7811253499999999  0.6865608999999999   0.6879867800000000  0.2811253500000000  0.8134391000000000   0.6879867800000000  0.2188746500000000  0.3134391000000000   0.3120132200000000  0.7188746500000001  0.1865609000000000   0.4931350300000000  0.1271250200000000  0.5721229800000001   0.5068649700000001  0.6271250200000000  0.9278770199999999   0.5068649700000001  0.8728749800000000  0.4278770200000000   0.4931350300000000  0.3728749800000000  0.0721229800000000   0.1599778800000000  0.6019136400000000  0.5343905600000001   0.8400221200000000  0.1019136400000000  0.9656094400000000   0.8400221200000000  0.3980863600000000  0.4656094400000000   0.1599778800000000  0.8980863600000000  0.0343905600000000   0.4291796500000000  0.5230445900000000  0.7142993500000000   0.5708203500000000  0.0230445900000000  0.7857006500000000   0.5708203500000000  0.4769554100000000  0.2857006500000000   0.5396648200000000  0.7996528300000000  0.5984860800000000   0.4562898300000000  0.2469187000000000  0.9962976900000000   0.5437101700000000  0.7469186999999999  0.5037023100000000   0.5437101700000000  0.7530813000000001  0.0037023100000000   0.4562898300000000  0.2530813000000000  0.4962976900000000   0.0383309700000000  0.1180071500000000  0.6460180400000000   0.9616690300000000  0.6180071499999999  0.8539819600000000   0.9616690300000000  0.8819928500000001  0.3539819600000000   0.0383309700000000  0.3819928500000000  0.1460180400000000   0.2585965900000000  0.8788366300000000  0.1555232700000000   0.7414034100000000  0.3788366300000000  0.3444767300000000   0.7414034100000000  0.1211633700000000  0.8444767300000000   0.2585965900000000  0.6211633700000000  0.6555232700000000   0.3656347900000000  0.5366557400000000  0.1144319200000000   0.6343652100000000  0.0366557400000000  0.3855680800000000   0.6343652100000000  0.4633442600000000  0.8855680800000000   0.3656347900000000  0.9633442600000000  0.6144319200000000   0.1342148900000000  0.9672823600000000  0.8859557700000000   0.8657851100000000  0.4672823600000000  0.6140442300000000   0.8657851100000000  0.0327176400000000  0.1140442300000000   0.1342148900000000  0.5327176400000000  0.3859557700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2     2 0.000 0.000 0.000