# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1bce61ff-a20b-40db-8931-2f6977bd2832/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 NaZn4H18SClO16 / P-3 (147) / materials id 849796](https://mdr.nims.go.jp/datasets/eb87147d-a130-48dd-be65-6c6a67369ea6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Na Zn H S Cl O   1.0     8.2883279999999999    0.0000000100000000    0.0000000000000000    -4.1441640199999998    7.1779026100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7310922200000007 Na Zn H S Cl O   2   8  36   2   2  32Direct   0.6666666700000000  0.3333333300000000  0.4092024800000000   0.3333333300000000  0.6666666700000000  0.5907975200000000   0.4128098500000000  0.2876127500000000  0.0067874600000000   0.0000000000000000  0.0000000000000000  0.8579856800000000   0.0000000000000000  0.0000000000000000  0.1420143200000000   0.8748029100000000  0.5871901500000001  0.0067874600000000   0.7123872500000000  0.1251970900000000  0.0067874600000000   0.2876127500000000  0.8748029100000000  0.9932125400000000   0.1251970900000000  0.4128098500000000  0.9932125400000000   0.5871901500000001  0.7123872500000000  0.9932125400000000   0.5523933500000000  0.5452950200000000  0.2901985200000000   0.3261171200000000  0.0894246600000000  0.8374308500000001   0.3051180500000000  0.0728683300000000  0.3007498000000000   0.2932595900000000  0.0346612000000000  0.5015880500000001   0.4095146900000000  0.1727398900000000  0.5928675400000001   0.6488681700000001  0.5322858900000000  0.1496882200000000   0.7414015899999999  0.7067404100000000  0.5015880500000001   0.4677141100000000  0.1165822900000000  0.1496882200000000   0.7677502899999999  0.6948819500000001  0.3007498000000000   0.7633075100000000  0.6738828800000001  0.8374308500000001   0.7632251999999999  0.5904853100000000  0.5928675400000001   0.4547049800000000  0.0070983200000000  0.2901985200000000   0.0728683300000000  0.7677502899999999  0.6992502000000000   0.0894246600000000  0.7633075100000000  0.1625691500000000   0.0346612000000000  0.7414015899999999  0.4984119500000000   0.8834177100000000  0.3511318300000000  0.1496882200000000   0.8272601100000000  0.2367748000000000  0.5928675400000001   0.0070983200000000  0.5523933500000000  0.7098014800000000   0.9929016800000000  0.4476066500000000  0.2901985200000000   0.1727398900000000  0.7632251999999999  0.4071324600000000   0.1165822900000000  0.6488681700000001  0.8503117800000000   0.9653388000000001  0.2585984100000000  0.5015880500000001   0.9105753400000000  0.2366924900000000  0.8374308500000001   0.9271316700000000  0.2322497100000000  0.3007498000000000   0.5452950200000000  0.9929016800000000  0.7098014800000000   0.2367748000000000  0.4095146900000000  0.4071324600000000   0.2366924900000000  0.3261171200000000  0.1625691500000000   0.2322497100000000  0.3051180500000000  0.6992502000000000   0.5322858900000000  0.8834177100000000  0.8503117800000000   0.2585984100000000  0.2932595900000000  0.4984119500000000   0.3511318300000000  0.4677141100000000  0.8503117800000000   0.5904853100000000  0.8272601100000000  0.4071324600000000   0.7067404100000000  0.9653388000000001  0.4984119500000000   0.6948819500000001  0.9271316700000000  0.6992502000000000   0.6738828800000001  0.9105753400000000  0.1625691500000000   0.4476066500000000  0.4547049800000000  0.7098014800000000   0.6666666700000000  0.3333333300000000  0.7670023100000000   0.3333333300000000  0.6666666700000000  0.2329976900000000   0.0000000000000000  0.0000000000000000  0.6795906899999999   0.0000000000000000  0.0000000000000000  0.3204093100000000   0.2499608400000000  0.0620746500000000  0.9021167700000000   0.3762989700000000  0.1710324600000000  0.5179988700000000   0.6300477799999999  0.5239487000000000  0.0718147800000000   0.4373856400000000  0.1173778700000000  0.2842960100000000   0.6799922199999999  0.5626143600000000  0.2842960100000000   0.4920600300000000  0.1691525800000000  0.7270906400000000   0.4760513000000000  0.1060990900000000  0.0718147800000000   0.6770925200000000  0.5079399700000000  0.7270906400000000   0.8121138000000000  0.7500391600000000  0.9021167700000000   0.7947335100000000  0.6237010300000000  0.5179988700000000   0.6666666700000000  0.3333333300000000  0.8834148400000000   0.0620746500000000  0.8121138000000000  0.0978832300000000   0.8308474200000000  0.3229074800000000  0.7270906400000000   0.8939009100000000  0.3699522200000000  0.0718147800000000   0.8289675400000001  0.2052664900000000  0.5179988700000000   0.8826221300000000  0.3200077800000000  0.2842960100000000   0.1173778700000000  0.6799922199999999  0.7157039900000000   0.1710324600000000  0.7947335100000000  0.4820011300000000   0.1060990900000000  0.6300477799999999  0.9281852200000000   0.1691525800000000  0.6770925200000000  0.2729093600000000   0.9379253500000000  0.1878862000000000  0.9021167700000000   0.3333333300000000  0.6666666700000000  0.1165851600000000   0.2052664900000000  0.3762989700000000  0.4820011300000000   0.1878862000000000  0.2499608400000000  0.0978832300000000   0.3229074800000000  0.4920600300000000  0.2729093600000000   0.5239487000000000  0.8939009100000000  0.9281852200000000   0.5079399700000000  0.8308474200000000  0.2729093600000000   0.3200077800000000  0.4373856400000000  0.7157039900000000   0.5626143600000000  0.8826221300000000  0.7157039900000000   0.3699522200000000  0.4760513000000000  0.9281852200000000   0.6237010300000000  0.8289675400000001  0.4820011300000000   0.7500391600000000  0.9379253500000000  0.0978832300000000vasp-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     3     2 0.000 0.000 0.000