# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14782a3f-7895-4518-b47c-9fb9e0884260/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 NaCaPO4 / Pna2_1 (33) / materials id 14401](https://mdr.nims.go.jp/datasets/66aeaca7-1af6-434e-95eb-54f4b8102d93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 O Na P Ca   1.0    20.2940766299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0895752400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4010913599999997 O Na P Ca  48  12  12  12Direct   0.5819816799999999  0.1925491800000000  0.0510967100000000   0.4180183200000000  0.8074508200000000  0.5510967099999999   0.0819816800000000  0.3074508200000000  0.0510967100000000   0.9180183200000001  0.6925491800000000  0.5510967099999999   0.6053547600000000  0.1583515700000000  0.5115566600000000   0.3946452400000000  0.8416484300000000  0.0115566600000000   0.1053547600000000  0.3416484300000000  0.5115566600000000   0.8946452400000000  0.6583515700000000  0.0115566600000000   0.6095676100000000  0.9395692700000000  0.2193781500000000   0.3904323900000000  0.0604307300000000  0.7193781500000000   0.1095676100000000  0.5604307300000000  0.2193781500000000   0.8904323900000000  0.4395692700000000  0.7193781500000000   0.5015512700000000  0.0581537500000000  0.3368130700000000   0.4984487300000000  0.9418462500000000  0.8368130700000000   0.0015512700000000  0.4418462500000000  0.3368130700000000   0.9984487300000000  0.5581537500000000  0.8368130700000000   0.7743936700000000  0.3540412000000000  0.0381395600000000   0.2256063300000000  0.6459588000000001  0.5381395600000001   0.2743936700000000  0.1459588000000000  0.0381395600000000   0.7256063300000000  0.8540411999999999  0.5381395600000001   0.9219834500000000  0.1662891400000000  0.4886749700000000   0.7521038600000001  0.3097259600000000  0.4950692100000000   0.2521038600000000  0.1902740400000000  0.4950692100000000   0.7478961399999999  0.8097259600000000  0.9950692100000000   0.7747665900000000  0.5686916000000000  0.3366327700000000   0.2252334100000000  0.4313084000000000  0.8366327700000000   0.2747665900000000  0.9313084000000000  0.3366327700000000   0.7252334100000000  0.0686916000000000  0.8366327700000000   0.6687096600000000  0.4410520900000000  0.2154372400000000   0.3312903400000000  0.5589479100000000  0.7154372400000000   0.1687096600000000  0.0589479100000000  0.2154372400000000   0.8312903400000000  0.9410520900000000  0.7154372400000000   0.9284829300000000  0.1865575800000000  0.0214877000000000   0.0715170700000000  0.8134424200000000  0.5214877000000000   0.4284829300000000  0.3134424200000000  0.0214877000000000   0.5715170700000001  0.6865575800000000  0.5214877000000000   0.6668963400000000  0.5550430800000000  0.7151726199999999   0.3331036600000000  0.4449569200000000  0.2151726200000000   0.1668963400000000  0.9449569200000000  0.7151726199999999   0.8331036600000000  0.0550430800000000  0.2151726200000000   0.5542369200000000  0.4390976100000000  0.7313453800000000   0.4457630800000000  0.5609023900000000  0.2313453800000000   0.0542369200000000  0.0609023900000000  0.7313453800000000   0.9457630800000000  0.9390976100000000  0.2313453800000000   0.5780165500000001  0.6662891399999999  0.9886749700000000   0.4219834500000000  0.3337108600000000  0.4886749700000000   0.0780165500000000  0.8337108600000001  0.9886749700000000   0.2478961400000000  0.6902740400000000  0.9950692100000000   0.2222721200000000  0.4257096700000000  0.2870086900000000   0.9438409800000001  0.9350089200000000  0.7360590300000001   0.0561590200000000  0.0649910800000000  0.2360590300000000   0.4438409800000000  0.5649910800000000  0.7360590300000001   0.5561590199999999  0.4350089200000000  0.2360590300000000   0.7777278800000000  0.5742903300000000  0.7870086900000000   0.2777278800000000  0.9257096700000000  0.7870086900000000   0.7222721200000000  0.0742903300000000  0.2870086900000000   0.6094080100000000  0.9246710800000000  0.7665356000000000   0.3905919900000000  0.0753289200000000  0.2665356000000000   0.1094080100000000  0.5753289200000000  0.7665356000000000   0.8905919900000000  0.4246710800000000  0.2665356000000000   0.5747388200000000  0.0876734400000000  0.2756955600000000   0.4072069400000000  0.4130336200000000  0.2408580400000000   0.0927930600000000  0.9130336200000000  0.7408580400000000   0.9072069400000000  0.0869663800000000  0.2408580400000000   0.7577095800000000  0.9178546300000000  0.7758179700000000   0.2422904200000000  0.0821453700000000  0.2758179700000000   0.5927930600000000  0.5869663800000000  0.7408580400000000   0.2577095800000000  0.5821453700000000  0.7758179700000000   0.7422904200000000  0.4178546300000000  0.2758179700000000   0.9252611800000000  0.5876734400000000  0.7756955600000000   0.0747388200000000  0.4123265600000000  0.2756955600000000   0.4252611800000000  0.9123265600000000  0.7756955600000000   0.8344516200000001  0.7980602600000000  0.2962960900000000   0.1655483800000000  0.2019397400000000  0.7962960900000000   0.3344516200000000  0.7019397400000000  0.2962960900000000   0.6655483799999999  0.2980602600000000  0.7962960900000000   0.6683163999999999  0.7049862499999999  0.2735324300000000   0.3316836000000000  0.2950137500000000  0.7735324299999999   0.1683164000000000  0.7950137500000000  0.2735324300000000   0.8316836000000000  0.2049862500000000  0.7735324299999999   0.5014849699999999  0.7993865800000000  0.2340926200000000   0.4985150300000000  0.2006134200000000  0.7340926200000000   0.0014849700000000  0.7006134200000000  0.2340926200000000   0.9985150300000000  0.2993865800000000  0.7340926200000000vasp-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     1     2     4 0.000 0.000 0.000