# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57b7d5eb-ee88-4ec7-81b7-2ccd59b36370/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 Sr(BS2)2 / R-3 (148) / materials id 11012](https://mdr.nims.go.jp/datasets/3906c7f4-6d0e-4db8-b2f1-86b929568ea6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   9</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B S Sr   1.0     8.6008023100000006   -0.0000000200000000    0.0000000000000000    -4.3004011400000000    7.4485133000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.4470534999999991 B S Sr  18  36   9Direct   0.8163759700000000  0.0337290700000000  0.4191912400000000   0.9662709300000000  0.7826469100000000  0.4191912400000000   0.2173530900000000  0.1836240300000000  0.4191912400000000   0.7826469100000000  0.8163759700000000  0.5808087600000000   0.1836240300000000  0.9662709300000000  0.5808087600000000   0.0337290700000000  0.2173530900000000  0.5808087600000000   0.4830426400000000  0.3670624000000000  0.7525245700000001   0.6329376000000000  0.1159802400000000  0.7525245700000001   0.8840197600000000  0.5169573599999999  0.7525245700000001   0.4493135700000000  0.1497093100000000  0.9141421000000000   0.8502906900000000  0.2996042700000000  0.9141421000000000   0.7003957300000000  0.5506864300000001  0.9141421000000000   0.1497093100000000  0.7003957300000000  0.0858579000000000   0.2996042700000000  0.4493135700000000  0.0858579000000000   0.5506864300000001  0.8502906900000000  0.0858579000000000   0.1159802400000000  0.4830426400000000  0.2474754300000000   0.5169573599999999  0.6329376000000000  0.2474754300000000   0.3670624000000000  0.8840197600000000  0.2474754300000000   0.3808752100000000  0.9473653800000000  0.5733727399999999   0.9473653800000000  0.5664901600000001  0.4266272600000000   0.4335098400000000  0.3808752100000000  0.4266272600000000   0.9641389000000000  0.7670986300000000  0.5847693400000000   0.8029597100000000  0.0358611000000000  0.5847693400000000   0.2329013700000000  0.1970402900000000  0.5847693400000000   0.0358611000000000  0.2329013700000000  0.4152306600000000   0.1970402900000000  0.9641389000000000  0.4152306600000000   0.7670986300000000  0.8029597100000000  0.4152306600000000   0.5664901600000001  0.6191247900000000  0.5733727399999999   0.6191247900000000  0.0526346200000000  0.4266272600000000   0.0526346200000000  0.4335098400000000  0.5733727399999999   0.0475418800000000  0.2806987200000000  0.9067060800000000   0.6140320500000001  0.8998234899999999  0.7599605899999999   0.1001765100000000  0.7142085499999999  0.7599605899999999   0.6308055699999999  0.1004319600000000  0.9181026800000001   0.4696263800000000  0.3691944300000000  0.9181026800000001   0.8995680400000000  0.5303736200000000  0.9181026800000001   0.7025277599999999  0.5662347000000000  0.7485639900000001   0.8637069500000000  0.2974722400000000  0.7485639900000001   0.4337653000000000  0.1362930500000000  0.7485639900000001   0.2331568300000000  0.9524581200000000  0.9067060800000000   0.2857914500000000  0.3859679500000000  0.7599605899999999   0.7193012800000000  0.7668431700000000  0.9067060800000000   0.7142085499999999  0.6140320500000001  0.2400394100000000   0.2806987200000000  0.2331568300000000  0.0932939200000000   0.7668431700000000  0.0475418800000000  0.0932939200000000   0.2974722400000000  0.4337653000000000  0.2514360100000000   0.1362930500000000  0.7025277599999999  0.2514360100000000   0.5662347000000000  0.8637069500000000  0.2514360100000000   0.3691944300000000  0.8995680400000000  0.0818973200000000   0.5303736200000000  0.6308055699999999  0.0818973200000000   0.1004319600000000  0.4696263800000000  0.0818973200000000   0.8998234899999999  0.2857914500000000  0.2400394100000000   0.9524581200000000  0.7193012800000000  0.0932939200000000   0.3859679500000000  0.1001765100000000  0.2400394100000000   0.6666666700000000  0.3333333300000000  0.5272635600000000   0.3333333300000000  0.6666666700000000  0.4727364400000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.8605968900000001   0.0000000000000000  0.0000000000000000  0.8060697800000001   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.1939302200000000   0.6666666700000000  0.3333333300000000  0.1394031100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     1 0.000 0.000 0.000