# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d744b407-853a-4e39-b601-d26bb2a1c622/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 CaAsH5O6 / Cc (9) / materials id 24120](https://mdr.nims.go.jp/datasets/044e3508-e05c-404e-8a73-2326576cfe58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 H O Ca As   1.0     6.5553589900000002    0.0000000000000000   -0.0266996400000000     0.0000000000000000   15.0853410700000001    0.0000000000000000    -3.0756306699999998    0.0000000000000000    5.0875611300000001 H O Ca As  20  24   4   4Direct   0.6962382000000000  0.3298495900000000  0.8427724100000000   0.1962382000000000  0.1701504100000000  0.3427724100000000   0.2353044400000000  0.4930314400000000  0.9048843100000000   0.7353044399999999  0.0069685600000000  0.4048843100000000   0.2513596200000000  0.4145586800000000  0.7312468700000000   0.7513596200000000  0.0854413200000000  0.2312468700000000   0.2372424700000000  0.0123033400000000  0.4804547900000000   0.7372424700000000  0.4876966600000000  0.9804547900000000   0.9067379799999999  0.4327156500000000  0.6480722000000000   0.4067379800000000  0.0672843500000000  0.1480722000000000   0.1962382000000000  0.8298495900000000  0.8427724100000000   0.6962382000000000  0.6701504100000000  0.3427724100000000   0.7353044399999999  0.9930314400000000  0.9048843100000000   0.2353044400000000  0.5069685600000000  0.4048843100000000   0.7513596200000000  0.9145586800000000  0.7312468700000000   0.2513596200000000  0.5854413199999999  0.2312468700000000   0.7372424700000000  0.5123033400000000  0.4804547900000000   0.2372424700000000  0.9876966600000000  0.9804547900000000   0.4067379800000000  0.9327156500000000  0.6480722000000000   0.9067379799999999  0.5672843500000000  0.1480722000000000   0.7458905700000000  0.4464898500000000  0.4936110000000000   0.7330945700000000  0.0736663800000000  0.3869243100000000   0.2330945700000000  0.4263336200000000  0.8869243099999999   0.2458905700000000  0.0535101500000000  0.9936110000000000   0.7605491400000000  0.3744174100000000  0.0001263400000000   0.2605491400000000  0.1255825900000000  0.5001263400000000   0.8961963100000000  0.2764459700000000  0.4354977800000000   0.3961963100000000  0.2235540300000000  0.9354977799999999   0.2281283000000000  0.3992233800000000  0.4346893100000000   0.7281283000000001  0.1007766200000000  0.9346893100000000   0.1241688000000000  0.2485377600000000  0.1545347900000000   0.6241688000000001  0.2514622400000000  0.6545347900000000   0.2458905700000000  0.9464898500000000  0.4936110000000000   0.2330945700000000  0.5736663799999999  0.3869243100000000   0.7330945700000000  0.9263336200000000  0.8869243099999999   0.7458905700000000  0.5535101499999999  0.9936110000000000   0.2605491400000000  0.8744174100000000  0.0001263400000000   0.7605491400000000  0.6255825900000000  0.5001263400000000   0.3961963100000000  0.7764459700000000  0.4354977800000000   0.8961963100000000  0.7235540300000001  0.9354977799999999   0.7281283000000001  0.8992233800000000  0.4346893100000000   0.2281283000000000  0.6007766200000000  0.9346893100000000   0.6241688000000001  0.7485377600000001  0.1545347900000000   0.1241688000000000  0.7514622399999999  0.6545347900000000   0.4915088200000000  0.3301268500000000  0.2546290800000000   0.9915088200000000  0.1698731500000000  0.7546290800000000   0.9915088200000000  0.8301268500000000  0.2546290800000000   0.4915088200000000  0.6698731499999999  0.7546290800000000   0.0090807300000000  0.3244580400000000  0.2709568400000000   0.5090807300000000  0.1755419600000000  0.7709568400000000   0.5090807300000000  0.8244580400000000  0.2709568400000000   0.0090807300000000  0.6755419600000000  0.7709568400000000vasp-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     1     4 0.000 0.000 0.000