# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1349fe5a-dd1c-4a0b-8e87-d52fac09ce3b/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 Zn2TeCl2O3 / Pccn (56) / materials id 557130](https://mdr.nims.go.jp/datasets/7e4c05d1-c272-4fa9-90ae-e238bb3daeb4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Zn Te Cl O   1.0    10.4524336000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.4363850599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5745847800000004 Zn Te Cl O  16   8  16  24Direct   0.2391228000000000  0.4735722500000000  0.8954245500000000   0.0029607900000000  0.3892244800000000  0.6593065200000000   0.7608772000000000  0.9735722500000000  0.6045754500000000   0.2608772000000000  0.0264277500000000  0.8954245500000000   0.9970392100000000  0.8892244800000000  0.8406934800000000   0.9970392100000000  0.6107755200000000  0.3406934800000000   0.7391228000000001  0.9735722500000000  0.1045754500000000   0.4970392100000000  0.1107755200000000  0.6593065200000000   0.2608772000000000  0.4735722500000000  0.3954245500000000   0.5029607899999999  0.6107755200000000  0.8406934800000000   0.4970392100000000  0.3892244800000000  0.1593065200000000   0.7608772000000000  0.5264277500000001  0.1045754500000000   0.2391228000000000  0.0264277500000000  0.3954245500000000   0.7391228000000001  0.5264277500000001  0.6045754500000000   0.5029607899999999  0.8892244800000000  0.3406934800000000   0.0029607900000000  0.1107755200000000  0.1593065200000000   0.9742112400000000  0.9005689300000000  0.2983033500000000   0.5257887600000000  0.9005689300000000  0.7983033500000000   0.4742112400000000  0.4005689300000000  0.7016966499999999   0.0257887600000000  0.4005689300000000  0.2016966500000000   0.0257887600000000  0.0994310700000000  0.7016966499999999   0.5257887600000000  0.5994310700000001  0.2983033500000000   0.4742112400000000  0.0994310700000000  0.2016966500000000   0.9742112400000000  0.5994310700000001  0.7983033500000000   0.0760919000000000  0.2144725000000000  0.3355604100000000   0.2063804400000000  0.6215044599999999  0.4213136000000000   0.9239081000000000  0.7144725000000001  0.1644395900000000   0.2936195600000000  0.8784955400000000  0.4213136000000000   0.4239081000000000  0.2144725000000000  0.8355604100000000   0.5760919000000000  0.7144725000000001  0.6644395900000000   0.4239081000000000  0.2855275000000000  0.3355604100000000   0.7936195600000000  0.1215044600000000  0.0786864000000000   0.9239081000000000  0.7855274999999999  0.6644395900000000   0.5760919000000000  0.7855274999999999  0.1644395900000000   0.7936195600000000  0.3784955400000000  0.5786864000000000   0.7063804400000000  0.3784955400000000  0.0786864000000000   0.0760919000000000  0.2855275000000000  0.8355604100000000   0.2936195600000000  0.6215044599999999  0.9213136000000000   0.2063804400000000  0.8784955400000000  0.9213136000000000   0.7063804400000000  0.1215044600000000  0.5786864000000000   0.5571374099999999  0.9878487000000000  0.1897485500000000   0.4153517100000000  0.4163682700000000  0.9363131099999999   0.3086832700000000  0.0596365300000000  0.1410929100000000   0.4428625900000000  0.4878487000000000  0.3102514500000000   0.6913167300000000  0.9403634700000000  0.8589070900000000   0.8086832700000000  0.5596365300000000  0.8589070900000000   0.5846482900000001  0.9163682700000000  0.5636868900000001   0.0571374100000000  0.4878487000000000  0.8102514500000000   0.1913167300000000  0.4403634700000000  0.1410929100000000   0.8086832700000000  0.9403634700000000  0.3589070900000000   0.9153517100000000  0.9163682700000000  0.0636868900000000   0.0846482900000000  0.0836317300000000  0.9363131099999999   0.5571374099999999  0.5121513000000000  0.6897485500000000   0.6913167300000000  0.5596365300000000  0.3589070900000000   0.5846482900000001  0.5836317300000000  0.0636868900000000   0.0571374100000000  0.0121513000000000  0.3102514500000000   0.3086832700000000  0.4403634700000000  0.6410929100000000   0.1913167300000000  0.0596365300000000  0.6410929100000000   0.4428625900000000  0.0121513000000000  0.8102514500000000   0.9428625900000001  0.9878487000000000  0.6897485500000000   0.9428625900000001  0.5121513000000000  0.1897485500000000   0.0846482900000000  0.4163682700000000  0.4363131100000000   0.9153517100000000  0.5836317300000000  0.5636868900000001   0.4153517100000000  0.0836317300000000  0.4363131100000000vasp-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     2     1     3 0.000 0.000 0.000