# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0172065-c6bf-45fa-8aee-18fde2d14fd5/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 Nb3Se10Cl3 / P2_1/m (11) / materials id 571061](https://mdr.nims.go.jp/datasets/7d91738a-09de-4334-93e0-da4be5c00c46)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Nb Se Cl   1.0     7.3158053499999998    0.0000000000000000    0.0320366800000000     0.0000000000000000   18.9873168800000016    0.0000000000000000    -1.5170515200000001    0.0000000000000000   11.7443181100000000 Nb Se Cl  12  40  12Direct   0.6534900100000001  0.8507614700000000  0.6552387200000001   0.2524176900000000  0.4997764000000000  0.2486297700000000   0.7475823100000001  0.5002236000000000  0.7513702300000000   0.3465099900000000  0.1492385300000000  0.3447612800000000   0.6534900100000001  0.6492385300000000  0.6552387200000001   0.1638437100000000  0.6490828200000001  0.1522972300000000   0.7475823100000001  0.9997764000000000  0.7513702300000000   0.3465099900000000  0.3507614700000000  0.3447612800000000   0.2524176900000000  0.0002236000000000  0.2486297700000000   0.1638437100000000  0.8509171799999999  0.1522972300000000   0.8361562900000000  0.3509171800000000  0.8477027699999999   0.8361562900000000  0.1490828200000000  0.8477027699999999   0.5641744600000000  0.0736767100000000  0.2387384400000000   0.9421310600000000  0.5374993600000000  0.1231619100000000   0.9914422700000000  0.9125101100000000  0.3037993700000000   0.4257131700000000  0.5703554000000000  0.0959157000000000   0.5742868300000000  0.4296446000000000  0.9040843000000000   0.1241660800000000  0.7500000000000000  0.3075053600000000   0.0349805000000000  0.0851519100000000  0.3558558200000000   0.2240430800000000  0.2500000000000000  0.4791550900000000   0.9650195000000000  0.9148480900000000  0.6441441800000001   0.0897919700000000  0.2500000000000000  0.2907166100000000   0.9102080299999999  0.7500000000000000  0.7092833900000000   0.2872289500000000  0.4648845700000000  0.4665946300000000   0.9008517100000000  0.7500000000000000  0.1494413100000000   0.4614226000000000  0.8881572799999999  0.2869417700000000   0.9421310600000000  0.9625006400000000  0.1231619100000000   0.0085577300000000  0.0874898900000000  0.6962006300000000   0.2903058700000000  0.1144444100000000  0.1283266000000000   0.7096941299999999  0.6144444099999999  0.8716733999999999   0.0578689400000000  0.0374993600000000  0.8768380900000000   0.0578689400000000  0.4625006400000000  0.8768380900000000   0.4358255400000000  0.5736767100000000  0.7612615600000000   0.2903058700000000  0.3855555900000000  0.1283266000000000   0.8758339200000000  0.2500000000000000  0.6924946400000001   0.0085577300000000  0.4125101100000000  0.6962006300000000   0.2872289500000000  0.0351154300000000  0.4665946300000000   0.4257131700000000  0.9296446000000000  0.0959157000000000   0.9650195000000000  0.5851519100000000  0.6441441800000001   0.7759569200000000  0.7500000000000000  0.5208449100000000   0.0991482900000000  0.2500000000000000  0.8505586900000000   0.7096941299999999  0.8855555900000001  0.8716733999999999   0.0349805000000000  0.4148480900000000  0.3558558200000000   0.9914422700000000  0.5874898900000001  0.3037993700000000   0.5385774000000000  0.3881572800000000  0.7130582300000000   0.5742868300000000  0.0703554000000000  0.9040843000000000   0.7127710500000000  0.5351154299999998  0.5334053700000000   0.7127710500000000  0.9648845699999999  0.5334053700000000   0.5385774000000000  0.1118427200000000  0.7130582300000000   0.4358255400000000  0.9263232900000000  0.7612615600000000   0.5641744600000000  0.4263232900000000  0.2387384400000000   0.4614226000000000  0.6118427200000001  0.2869417700000000   0.3764520800000000  0.8470660200000000  0.5076481400000000   0.0805168700000000  0.8471294200000000  0.9407791500000000   0.9194831300000000  0.3471294200000000  0.0592208500000000   0.6322135600000001  0.2500000000000000  0.9006848500000000   0.3764520800000000  0.6529339800000000  0.5076481400000000   0.6235479200000000  0.3470660200000000  0.4923518600000000   0.0805168700000000  0.6528705800000000  0.9407791500000000   0.6235479200000000  0.1529339800000000  0.4923518600000000   0.5261927800000000  0.2500000000000000  0.2696918400000000   0.9194831300000000  0.1528705800000000  0.0592208500000000   0.4738072200000000  0.7500000000000000  0.7303081600000000   0.3677864400000000  0.7500000000000000  0.0993151500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     2 0.000 0.000 0.000