# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb4e69b7-9374-4754-9729-34e23b0c68de/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 SrMgP2O7 / P2_1/c (14) / materials id 18469](https://mdr.nims.go.jp/datasets/bb76f352-6233-4471-a0f7-3922ecace88d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 O Mg P Sr   1.0     5.3112143700000001    0.0000000000000000   -0.0013706600000000     0.0000000000000000    8.2957245000000004    0.0000000000000000    -5.1466469400000001    0.0000000000000000   12.7274090300000005 O Mg P Sr  28   4   8   4Direct   0.2309695000000000  0.9022991600000000  0.8993754200000000   0.7690305000000000  0.4022991600000000  0.6006245800000001   0.7690305000000000  0.0977008400000000  0.1006245800000000   0.2309695000000000  0.5977008400000000  0.3993754200000000   0.8784672000000000  0.8320460400000000  0.9759722300000000   0.1215328000000000  0.3320460400000000  0.5240277700000000   0.1215328000000000  0.1679539600000000  0.0240277700000000   0.8784672000000000  0.6679539600000000  0.4759722300000000   0.3921416200000000  0.8081422700000001  0.0884950800000000   0.6078583799999999  0.3081422700000000  0.4115049200000000   0.6078583799999999  0.1918577300000000  0.9115049200000001   0.3921416200000000  0.6918577299999999  0.5884950799999999   0.8073476400000000  0.6155462199999999  0.7636548100000000   0.1926523600000000  0.1155462200000000  0.7363451900000000   0.1926523600000000  0.3844537800000000  0.2363451900000000   0.8073476400000000  0.8844537800000000  0.2636548100000000   0.1767243100000000  0.8876585100000000  0.4468478200000000   0.8232756900000000  0.3876585100000000  0.0531521800000000   0.8232756900000000  0.1123414900000000  0.5531521800000000   0.1767243100000000  0.6123414899999999  0.9468478200000000   0.0231489400000000  0.1430917700000000  0.3457792100000000   0.9768510600000000  0.6430917700000001  0.1542207900000000   0.9768510600000000  0.8569082299999999  0.6542207900000000   0.0231489400000000  0.3569082300000000  0.8457792100000000   0.2935815900000000  0.9383067899999999  0.2863150900000000   0.7064184099999999  0.4383067900000000  0.2136849100000000   0.7064184099999999  0.0616932100000000  0.7136849100000000   0.2935815900000000  0.5616932100000001  0.7863150900000000   0.7847068800000000  0.6481149300000000  0.6082095800000000   0.7847068800000000  0.8518850700000000  0.1082095800000000   0.2152931200000000  0.3518850700000000  0.3917904200000000   0.2152931200000000  0.1481149300000000  0.8917904200000000   0.9243725400000000  0.0336152000000000  0.6684867999999999   0.1654632900000000  0.7987187800000000  0.9797910500000000   0.9243725400000000  0.4663848000000000  0.1684868000000000   0.0756274600000000  0.9663848000000000  0.3315132000000000   0.8345367100000000  0.2012812200000000  0.0202089500000000   0.1654632900000000  0.7012812200000000  0.4797910500000000   0.8345367100000000  0.2987187800000000  0.5202089500000000   0.0756274600000000  0.5336152000000001  0.8315132000000001   0.4905969900000000  0.8365003300000000  0.7778786400000000   0.5094030100000000  0.3365003300000000  0.7221213600000000   0.5094030100000000  0.1634996700000000  0.2221213600000000   0.4905969900000000  0.6634996700000000  0.2778786400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     2     2 0.000 0.000 0.000