# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8b30df2-ca33-4757-b02e-5ef42954e3b2/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 Zn3(PO4)2 / P2_1/c (14) / materials id 553958](https://mdr.nims.go.jp/datasets/cac3c140-ac2f-4003-a6e6-40bbe2c47e81)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>  64</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 Zn P O   1.0     8.2825009900000008    0.0000000000000000   -0.0154560400000000     0.0000000000000000    9.1563626100000004    0.0000000000000000    -3.4262196700000001    0.0000000000000000    8.0217739800000007 Zn P O  12   8  32Direct   0.4895779200000000  0.1099893600000000  0.1320281900000000   0.4895779200000000  0.3900106400000000  0.6320281900000000   0.5104220800000000  0.6099893599999999  0.3679718100000000   0.0848339700000000  0.7665364900000000  0.9694029800000000   0.2024496300000000  0.3882578100000000  0.9432734700000001   0.7975503700000000  0.6117421900000000  0.0567265300000000   0.9151660300000000  0.2665364900000000  0.5305970200000000   0.0848339700000000  0.7334635100000000  0.4694029800000000   0.7975503700000000  0.8882578100000000  0.5567265299999999   0.2024496300000000  0.1117421900000000  0.4432734700000000   0.9151660300000000  0.2334635100000000  0.0305970200000000   0.5104220800000000  0.8900106400000000  0.8679718100000000   0.6398106700000000  0.1148010300000000  0.6781823600000000   0.3601893300000000  0.8851989700000000  0.3218176400000000   0.8586097600000000  0.5599784999999999  0.6914099800000000   0.8586097600000000  0.9400215000000000  0.1914099800000000   0.6398106700000000  0.3851989700000000  0.1781823600000000   0.1413902400000000  0.0599785000000000  0.8085900200000000   0.3601893300000000  0.6148010300000000  0.8218176400000000   0.1413902400000000  0.4400215000000000  0.3085900200000000   0.2479117100000000  0.6010190600000000  0.9277788600000000   0.9726496900000000  0.0770766200000000  0.2005373500000000   0.8952709500000000  0.8853919299999999  0.3709791100000000   0.2807241400000000  0.7286234000000000  0.6826822699999999   0.7520882900000000  0.1010190600000000  0.5722211400000000   0.6279402900000000  0.5414046500000000  0.2357576700000000   0.4539152800000000  0.3178804100000000  0.0744847400000000   0.6614413800000001  0.5201755200000000  0.6012991800000000   0.3720597100000000  0.0414046500000000  0.2642423300000000   0.0273503100000000  0.9229233800000000  0.7994626499999999   0.1021957700000000  0.3165013300000000  0.4096813000000000   0.6614413800000001  0.9798244800000000  0.1012991800000000   0.0273503100000000  0.5770766199999999  0.2994626500000000   0.6279402900000000  0.9585953500000000  0.7357576699999999   0.2479117100000000  0.8989809400000000  0.4277788600000000   0.3385586200000000  0.4798244800000000  0.3987008200000000   0.7192758600000000  0.2713766000000000  0.3173177300000000   0.2807241400000000  0.7713766000000000  0.1826822700000000   0.5460847200000001  0.6821195900000000  0.9255152600000001   0.8952709500000000  0.6146080700000001  0.8709791099999999   0.7192758600000000  0.2286234000000000  0.8173177300000000   0.4539152800000000  0.1821195900000000  0.5744847399999999   0.1047290500000000  0.3853919300000000  0.1290208900000000   0.3385586200000000  0.0201755200000000  0.8987008200000000   0.7520882900000000  0.3989809400000000  0.0722211400000000   0.8978042300000000  0.8165013300000000  0.0903187000000000   0.5460847200000001  0.8178804100000000  0.4255152600000000   0.3720597100000000  0.4585953500000000  0.7642423300000000   0.1047290500000000  0.1146080700000000  0.6290208900000001   0.9726496900000000  0.4229233800000000  0.7005373500000001   0.8978042300000000  0.6834986700000000  0.5903187000000000   0.1021957700000000  0.1834986700000000  0.9096813000000000vasp-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