# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ed11a5f-fcb8-483a-903e-8fb3fe2dde3a/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 AsPbClO2 / P2_12_12_1 (19) / materials id 560394](https://mdr.nims.go.jp/datasets/1e9c9003-aff3-47ff-8e0e-38b510f88dea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</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 As Pb Cl O   1.0     6.9041500300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8480575399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3169582200000001 As Pb Cl O   8   8   8  16Direct   0.9203393500000000  0.8849258600000000  0.4651146200000000   0.5796606500000000  0.1150741400000000  0.9651146200000000   0.7038284200000000  0.8072047400000000  0.7020656900000000   0.0796606500000000  0.3849258600000000  0.0348853800000000   0.2961715800000000  0.3072047400000000  0.7979343100000000   0.2038284200000000  0.6927952600000000  0.2979343100000000   0.7961715800000000  0.1927952600000000  0.2020656900000000   0.4203393500000000  0.6150741399999999  0.5348853800000000   0.9186160300000000  0.4982163100000000  0.4928499700000000   0.0813839700000000  0.9982163100000000  0.0071500300000000   0.4186160300000000  0.0017836900000000  0.5071500300000000   0.1642654000000000  0.6692043999999999  0.7871579000000000   0.8357346000000000  0.1692044000000000  0.7128421000000000   0.5813839700000001  0.5017836900000000  0.9928499700000000   0.3357346000000000  0.3307956000000000  0.2871579000000000   0.6642654000000000  0.8307956000000000  0.2128421000000000   0.0551591000000000  0.2276898900000000  0.4642081800000000   0.5551591000000000  0.2723101100000000  0.5357918200000000   0.3413212900000000  0.0172680100000000  0.2385501200000000   0.4448409000000000  0.7723101100000000  0.9642081800000000   0.6586787100000000  0.5172680100000000  0.2614498800000000   0.9448409000000000  0.7276898900000000  0.0357918200000000   0.1586787100000000  0.9827319900000000  0.7385501200000000   0.8413212900000000  0.4827319900000000  0.7614498800000000   0.0334126700000000  0.2587612700000000  0.1531130000000000   0.5334126699999999  0.2412387300000000  0.8468869999999999   0.1650824000000000  0.2514590800000000  0.9317091100000000   0.3349176000000000  0.7485409199999999  0.4317091100000000   0.1620186400000000  0.5252306799999999  0.3445917900000000   0.9665873300000000  0.7587612699999999  0.3468870000000000   0.7988650900000001  0.0669882400000000  0.9022509200000000   0.8379813600000000  0.0252306800000000  0.1554082100000000   0.3379813600000000  0.4747693200000000  0.8445917900000000   0.6650824000000000  0.2485409200000000  0.0682908900000000   0.6620186400000000  0.9747693200000001  0.6554082100000000   0.7011349099999999  0.9330117600000000  0.4022509200000000   0.8349176000000000  0.7514590800000001  0.5682908900000000   0.2988650900000000  0.4330117600000000  0.0977490800000000   0.4665873300000000  0.7412387300000001  0.6531130000000001   0.2011349100000000  0.5669882399999999  0.5977490800000000vasp-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     2     2 0.000 0.000 0.000