# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ecdecfc-a1dc-4d42-8e82-d4279c6bc8e3/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 Co2(SnTe)3 / R-3 (148) / materials id 866481](https://mdr.nims.go.jp/datasets/bed82771-5384-49b5-908e-5c6f04802b6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  36</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 348.358400     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 Co Sn Te   1.0    12.7849205500000007   -0.0000000200000000    0.0000000000000000    -6.3924602600000000   11.0720659999999995   -0.0000000000000000    -0.0000000000000000   -0.0000000000000000   15.6709058199999998 Co Sn Te  24  36  36Direct   0.9994011800000000  0.4975082000000000  0.7457043100000000   0.4981070300000000  0.0005988200000000  0.7457043100000000   0.5024918000000000  0.5018929700000000  0.7457043100000000   0.3339321600000000  0.1691584700000000  0.9209623500000000   0.8352263000000000  0.6660678400000000  0.9209623500000000   0.8308415300000001  0.1647737000000000  0.9209623500000000   0.6666666700000000  0.3333333300000000  0.0802135600000000   0.6666666700000000  0.3333333300000000  0.5864530999999999   0.6660678400000000  0.8308415300000001  0.0790376500000000   0.1647737000000000  0.3339321600000000  0.0790376500000000   0.1691584700000000  0.8352263000000000  0.0790376500000000   0.0005988200000000  0.5024918000000000  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0.9355955000000000  0.1152710200000000   0.2827206600000000  0.8849828200000001  0.2180623200000000   0.6022621699999999  0.7172793399999999  0.2180623200000000   0.1150171800000000  0.3977378300000000  0.2180623200000000   0.4968254500000000  0.6717557599999999  0.5053616100000000   0.1749303100000000  0.5031745500000000  0.5053616100000000   0.3282442400000000  0.8250696900000000  0.5053616100000000   0.5031745500000000  0.3282442400000000  0.4946383900000000   0.8250696900000000  0.4968254500000000  0.4946383900000000   0.6717557599999999  0.1749303100000000  0.4946383900000000   0.0506126700000000  0.7816838500000001  0.4486043500000000   0.7310711599999999  0.9493873300000000  0.4486043500000000   0.2183161500000000  0.2689288400000000  0.4486043500000000   0.9493873300000000  0.2183161500000000  0.5513956500000000   0.2689288400000000  0.0506126700000000  0.5513956500000000   0.7816838500000001  0.7310711599999999  0.5513956500000000   0.8295357600000000  0.3232699700000000  0.6673913100000000   0.4937342200000000  0.1704642400000000  0.6673913100000000   0.6767300300000000  0.5062657800000000  0.6673913100000000   0.5037975800000001  0.3433966900000000  0.9992753599999999   0.8395991200000000  0.4962024200000000  0.9992753599999999   0.6566033099999999  0.1604008800000000  0.9992753599999999   0.0607197900000000  0.7828393900000000  0.9391972100000000   0.7221196100000000  0.9392802099999999  0.9391972100000000   0.2171606100000000  0.2778803900000000  0.9391972100000000   0.2726135400000000  0.8838272700000001  0.7274694600000000   0.6112137300000000  0.7273864600000000  0.7274694600000000   0.1161727300000000  0.3887862700000000  0.7274694600000000   0.4962024200000000  0.6566033099999999  0.0007246400000000   0.1604008800000000  0.5037975800000001  0.0007246400000000   0.3433966900000000  0.8395991200000000  0.0007246400000000   0.1704642400000000  0.6767300300000000  0.3326086900000000   0.5062657800000000  0.8295357600000000  0.3326086900000000   0.3232699700000000  0.4937342200000000  0.3326086900000000   0.7273864600000000  0.1161727300000000  0.2725305400000000   0.3887862700000000  0.2726135400000000  0.2725305400000000   0.8838272700000001  0.6112137300000000  0.2725305400000000   0.9392802099999999  0.2171606100000000  0.0608027900000000   0.2778803900000000  0.0607197900000000  0.0608027900000000   0.7828393900000000  0.7221196100000000  0.0608027900000000   0.1628690900000000  0.9899366400000000  0.3340579800000000   0.8270675500000000  0.8371309100000000  0.3340579800000000   0.0100633600000000  0.1729324500000000  0.3340579800000000   0.8371309100000000  0.0100633600000000  0.6659420200000000   0.1729324500000000  0.1628690900000000  0.6659420200000000   0.9899366400000000  0.8270675500000000  0.6659420200000000   0.3940531200000000  0.4495060600000000  0.6058638700000001   0.0554529400000000  0.6059468800000001  0.6058638700000001   0.5504939400000000  0.9445470600000000  0.6058638700000001   0.6059468800000001  0.5504939400000000  0.3941361300000000   0.9445470600000000  0.3940531200000000  0.3941361300000000   0.4495060600000000  0.0554529400000000  0.3941361300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 348.358400     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