# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8110e16-e48e-43c3-af25-e08859ae9ccf/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 CuAs2Pb8Cl5O9 / C2/m (12) / materials id 653930](https://mdr.nims.go.jp/datasets/54cbb34c-6053-484d-8065-1e1beb54a09e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_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>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  20</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  36</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 Cu As Pb Cl O   1.0    13.4275916199999994    0.0000000000000000    0.0457971100000000     0.0000000000000000   20.0956186400000014    0.0000000000000000    -2.0921514100000000    0.0000000000000000    7.1327558800000004 Cu As Pb Cl O   4   8  32  20  36Direct   0.5000000000000000  0.9260622000000001  0.5000000000000000   0.5000000000000000  0.0739378000000000  0.5000000000000000   0.0000000000000000  0.4260622000000000  0.5000000000000000   0.0000000000000000  0.5739377999999999  0.5000000000000000   0.6687179800000000  0.8840730400000000  0.5797302300000000   0.3312820200000000  0.8840730400000000  0.4202697700000000   0.3312820200000000  0.1159269600000000  0.4202697700000000   0.6687179800000000  0.1159269600000000  0.5797302300000000   0.1687179800000000  0.3840730400000000  0.5797302300000000   0.8312820200000000  0.3840730400000000  0.4202697700000000   0.8312820200000000  0.6159269600000000  0.4202697700000000   0.1687179800000000  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0.5719087700000001   0.8488034400000000  0.4031861400000000  0.9301931999999999   0.3570767100000000  0.5000000000000000  0.4252727500000000   0.1420731700000000  0.1969374600000000  0.5719087700000001   0.1502207900000000  0.2066169600000000  0.0759893000000000   0.1511965600000000  0.5968138599999999  0.0698068000000000   0.6429232899999999  0.5000000000000000  0.5747272500000000   0.6458811500000000  0.5000000000000000  0.0815720500000000   0.1511965600000000  0.4031861400000000  0.0698068000000000   0.8488034400000000  0.5968138599999999  0.9301931999999999   0.1502207900000000  0.7933830400000000  0.0759893000000000   0.3541188500000000  0.5000000000000000  0.9184279500000000   0.8579268300000000  0.8030625400000000  0.4280912300000000   0.8579268300000000  0.1969374600000000  0.4280912300000000   0.8497792100000000  0.2066169600000000  0.9240107000000000   0.8497792100000000  0.7933830400000000  0.9240107000000000   0.1420731700000000  0.8030625400000000  0.5719087700000001   0.5160168800000000  0.7902111199999999  0.7703805600000000   0.5160168800000000  0.2097888800000000  0.7703805600000000   0.5302722900000000  0.4036990200000000  0.7740658600000000   0.4839831200000000  0.2097888800000000  0.2296194400000000   0.4839831200000000  0.7902111199999999  0.2296194400000000   0.4984706300000000  0.0000000000000000  0.2538310100000000   0.5015293700000000  0.0000000000000000  0.7461689899999999   0.4697277100000000  0.5963009800000000  0.2259341400000000   0.4697277100000000  0.4036990200000000  0.2259341400000000   0.5302722900000000  0.5963009800000000  0.7740658600000000   0.0160168800000000  0.2902111200000000  0.7703805600000000   0.0160168800000000  0.7097888800000001  0.7703805600000000   0.0302722900000000  0.9036990200000000  0.7740658600000000   0.9839831200000000  0.7097888800000001  0.2296194400000000   0.9839831200000000  0.2902111200000000  0.2296194400000000   0.9984706300000000  0.5000000000000000  0.2538310100000000   0.0015293700000000  0.5000000000000000  0.7461689899999999   0.9697277100000000  0.0963009800000000  0.2259341400000000   0.9697277100000000  0.9036990200000000  0.2259341400000000   0.0302722900000000  0.0963009800000000  0.7740658600000000   0.7594899300000000  0.0000000000000000  0.1248981600000000   0.7389205900000000  0.0909573600000000  0.8090532400000000   0.7202532300000000  0.8024793500000000  0.5947941200000000   0.2583991800000000  0.9126278800000001  0.5711233900000000   0.7494775800000000  0.1936590700000000  0.1305002100000000   0.7202532300000000  0.1975206500000000  0.5947941200000000   0.7494775800000000  0.8063409300000000  0.1305002100000000   0.7416008199999999  0.0873721200000000  0.4288766100000000   0.2797467700000000  0.8024793500000000  0.4052058800000000   0.7416008199999999  0.9126278800000001  0.4288766100000000   0.7389205900000000  0.9090426400000000  0.8090532400000000   0.2797467700000000  0.1975206500000000  0.4052058800000000   0.2505224200000000  0.1936590700000000  0.8694997900000000   0.2610794100000000  0.9090426400000000  0.1909467600000000   0.2405100700000000  0.0000000000000000  0.8751018400000000   0.2583991800000000  0.0873721200000000  0.5711233900000000   0.2505224200000000  0.8063409300000000  0.8694997900000000   0.2610794100000000  0.0909573600000000  0.1909467600000000   0.2594899300000000  0.5000000000000000  0.1248981600000000   0.2389205900000000  0.5909573600000000  0.8090532400000000   0.2202532300000000  0.3024793500000000  0.5947941200000000   0.7583991800000001  0.4126278800000000  0.5711233900000000   0.2494775800000000  0.6936590700000000  0.1305002100000000   0.2202532300000000  0.6975206500000000  0.5947941200000000   0.2494775800000000  0.3063409300000000  0.1305002100000000   0.2416008200000000  0.5873721199999999  0.4288766100000000   0.7797467700000000  0.3024793500000000  0.4052058800000000   0.2416008200000000  0.4126278800000000  0.4288766100000000   0.2389205900000000  0.4090426400000000  0.8090532400000000   0.7797467700000000  0.6975206500000000  0.4052058800000000   0.7505224200000000  0.6936590700000000  0.8694997900000000   0.7610794100000000  0.4090426400000000  0.1909467600000000   0.7405100700000000  0.5000000000000000  0.8751018400000000   0.7583991800000001  0.5873721199999999  0.5711233900000000   0.7505224200000000  0.3063409300000000  0.8694997900000000   0.7610794100000000  0.5909573600000000  0.1909467600000000vasp-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