# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb41ed82-7907-416a-9c14-4f03d42c01c2/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 Ca2Cu2O5 / Pna2_1 (33) / materials id 772813](https://mdr.nims.go.jp/datasets/5780c764-5753-4c4f-9a38-a9b4ccaae378)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  60</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 Ca Cu O   1.0    10.3486791700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.4977997699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5771102599999995 Ca Cu O   8   8  20Direct   0.9541446000000000  0.8260016900000000  0.8711774200000000   0.7947729100000001  0.8307835500000000  0.5371787700000000   0.7052270899999999  0.3307835500000000  0.0371787700000000   0.5458554000000000  0.3260016900000000  0.3711774200000000   0.4541446000000000  0.6739983100000000  0.8711774200000000   0.2947729100000000  0.6692164500000000  0.5371787700000000   0.2052270900000000  0.1692164500000000  0.0371787700000000   0.0458554000000000  0.1739983100000000  0.3711774200000000   0.9886190000000000  0.6406698900000001  0.1539651700000000   0.7623259600000000  0.8644931200000000  0.2505529100000000   0.7376740399999999  0.3644931200000000  0.7505529100000000   0.5113810000000000  0.1406698900000000  0.6539651700000000   0.4886190000000000  0.8593301100000000  0.1539651700000000   0.2623259600000000  0.6355068800000000  0.2505529100000000   0.2376740400000000  0.1355068800000000  0.7505529100000000   0.0113810000000000  0.3593301100000000  0.6539651700000000   0.9184188700000000  0.6620760900000000  0.2893759300000000   0.9401025000000000  0.3305405700000000  0.5221126899999999   0.8755826400000000  0.6427326799999999  0.7031904200000000   0.8331838100000000  0.8473805000000000  0.1147173800000000   0.8090976599999999  0.3284890100000000  0.8817302900000000   0.6909023400000001  0.8284890100000000  0.3817302900000000   0.6668161900000000  0.3473805000000000  0.6147173800000000   0.6244173600000000  0.1427326800000000  0.2031904200000000   0.5598974999999999  0.8305405700000000  0.0221126900000000   0.5815811300000000  0.1620760900000000  0.7893759300000001   0.4184188700000000  0.8379239100000000  0.2893759300000000   0.4401025000000000  0.1694594300000000  0.5221126899999999   0.3755826400000000  0.8572673200000001  0.7031904200000000   0.3331838100000000  0.6526195000000000  0.1147173800000000   0.3090976600000000  0.1715109900000000  0.8817302900000000   0.1909023400000000  0.6715109900000000  0.3817302900000000   0.1668161900000000  0.1526195000000000  0.6147173800000000   0.1244173600000000  0.3572673200000000  0.2031904200000000   0.0598975000000000  0.6694594300000001  0.0221126900000000   0.0815811300000000  0.3379239100000000  0.7893759300000001vasp-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     6     2 0.000 0.000 0.000