# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac9c5f88-6fd5-419a-ada8-884834cdd2a6/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 Na3Y(Si2O5)3 / Cmce (64) / materials id 14977](https://mdr.nims.go.jp/datasets/4eeef64a-3180-44a6-aaad-4b77454e0bb1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 120</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Si Y   1.0    14.6865244799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.7731339199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5672862199999997 O Na Si Y 120  24  48   8Direct   0.3338354300000000  0.6779861800000000  0.1587508100000000   0.6661645700000001  0.8220138200000000  0.6587508100000000   0.3338354300000000  0.3220138200000000  0.8412491900000000   0.6661645700000001  0.1779861800000000  0.3412491900000000   0.6661645700000001  0.3220138200000000  0.8412491900000000   0.3338354300000000  0.1779861800000000  0.3412491900000000   0.6661645700000001  0.6779861800000000  0.1587508100000000   0.3338354300000000  0.8220138200000000  0.6587508100000000   0.3586333000000000  0.8752271500000000  0.1686999100000000   0.1413667000000000  0.1247728500000000  0.6686999100000000   0.3586333000000000  0.1247728500000000  0.8313000900000000   0.1413667000000000  0.8752271500000000  0.3313000900000000   0.6413667000000001  0.1247728500000000  0.8313000900000000   0.8586332999999999  0.8752271500000000  0.3313000900000000   0.6413667000000001  0.8752271500000000  0.1686999100000000   0.8586332999999999  0.1247728500000000  0.6686999100000000   0.3907010900000000  0.7234934800000000  0.4855050100000000   0.6092989100000000  0.7765065200000000  0.9855050100000000   0.3907010900000000  0.2765065200000000  0.5144949900000000   0.6092989100000000  0.2234934800000000  0.0144949900000000   0.6092989100000000  0.2765065200000000  0.5144949900000000   0.3907010900000000  0.2234934800000000  0.0144949900000000   0.6092989100000000  0.7234934800000000  0.4855050100000000   0.3907010900000000  0.7765065200000000  0.9855050100000000   0.5000000000000000  0.1638578500000000  0.4351281300000000   0.8343870500000000  0.0861451000000000  0.4235164300000000   0.8343870500000000  0.9138549000000000  0.5764835699999999   0.6656129500000000  0.0861451000000000  0.0764835700000000   0.1656129500000000  0.9138549000000000  0.5764835699999999   0.3343870500000000  0.0861451000000000  0.0764835700000000   0.1656129500000000  0.0861451000000000  0.4235164300000000   0.3343870500000000  0.9138549000000000  0.9235164300000001   0.6539974700000000  0.0002405000000000  0.3185614900000000   0.8460025300000000  0.9997595000000000  0.8185614900000000   0.6539974700000000  0.9997595000000000  0.6814385100000000   0.8460025300000000  0.0002405000000000  0.1814385100000000   0.3460025300000000  0.9997595000000000  0.6814385100000000   0.1539974700000000  0.0002405000000000  0.1814385100000000   0.3460025300000000  0.0002405000000000  0.3185614900000000   0.1539974700000000  0.9997595000000000  0.8185614900000000   0.5000000000000000  0.5716735399999999  0.7978772300000000   0.5000000000000000  0.9283264600000000  0.2978772300000000   0.5000000000000000  0.4283264600000000  0.2021227700000000   0.5000000000000000  0.0716735400000000  0.7021227700000000   0.5000000000000000  0.6059443600000001  0.5102292200000000   0.5000000000000000  0.8940556400000000  0.0102292200000000   0.5000000000000000  0.3940556400000000  0.4897707800000000   0.5000000000000000  0.1059443600000000  0.9897707800000000   0.6417260499999999  0.1393387600000000  0.5869313800000000   0.3582739500000000  0.3606612400000000  0.0869313800000000   0.6417260499999999  0.8606612400000000  0.4130686200000000   0.3582739500000000  0.6393387600000000  0.9130686200000000   0.3582739500000000  0.8606612400000000  0.4130686200000000   0.6417260499999999  0.6393387600000000  0.9130686200000000   0.3582739500000000  0.1393387600000000  0.5869313800000000   0.6417260499999999  0.3606612400000000  0.0869313800000000   0.5000000000000000  0.6638578500000001  0.0648718700000000   0.5000000000000000  0.8361421500000000  0.5648718699999999   0.5000000000000000  0.3361421500000000  0.9351281300000001   0.6656129500000000  0.9138549000000000  0.9235164300000001   0.8338354299999999  0.1779861800000000  0.1587508100000000   0.1661645700000000  0.3220138200000000  0.6587508100000000   0.8338354299999999  0.8220138200000000  0.8412491900000000   0.1661645700000000  0.6779861800000000  0.3412491900000000   0.1661645700000000  0.8220138200000000  0.8412491900000000   0.8338354299999999  0.6779861800000000  0.3412491900000000   0.1661645700000000  0.1779861800000000  0.1587508100000000   0.8338354299999999  0.3220138200000000  0.6587508100000000   0.8586332999999999  0.3752271500000000  0.1686999100000000   0.6413667000000001  0.6247728500000000  0.6686999100000000   0.8586332999999999  0.6247728500000000  0.8313000900000000   0.6413667000000001  0.3752271500000000  0.3313000900000000   0.1413667000000000  0.6247728500000000  0.8313000900000000   0.3586333000000000  0.3752271500000000  0.3313000900000000   0.1413667000000000  0.3752271500000000  0.1686999100000000   0.3586333000000000  0.6247728500000000  0.6686999100000000   0.8907010900000000  0.2234934800000000  0.4855050100000000   0.1092989100000000  0.2765065200000000  0.9855050100000000   0.8907010900000000  0.7765065200000000  0.5144949900000000   0.1092989100000000  0.7234934800000000  0.0144949900000000   0.1092989100000000  0.7765065200000000  0.5144949900000000   0.8907010900000000  0.7234934800000000  0.0144949900000000   0.1092989100000000  0.2234934800000000  0.4855050100000000   0.8907010900000000  0.2765065200000000  0.9855050100000000   0.0000000000000000  0.6638578500000001  0.4351281300000000   0.3343870500000000  0.5861451000000000  0.4235164300000000   0.3343870500000000  0.4138549000000000  0.5764835699999999   0.1656129500000000  0.5861451000000000  0.0764835700000000   0.6656129500000000  0.4138549000000000  0.5764835699999999   0.8343870500000000  0.5861451000000000  0.0764835700000000   0.6656129500000000  0.5861451000000000  0.4235164300000000   0.8343870500000000  0.4138549000000000  0.9235164300000001   0.1539974700000000  0.5002405000000000  0.3185614900000000   0.3460025300000000  0.4997595000000000  0.8185614900000000   0.1539974700000000  0.4997595000000000  0.6814385100000000   0.3460025300000000  0.5002405000000000  0.1814385100000000   0.8460025300000000  0.4997595000000000  0.6814385100000000   0.6539974700000000  0.5002405000000000  0.1814385100000000   0.8460025300000000  0.5002405000000000  0.3185614900000000   0.6539974700000000  0.4997595000000000  0.8185614900000000   0.0000000000000000  0.0716735400000000  0.7978772300000000   0.0000000000000000  0.4283264600000000  0.2978772300000000   0.0000000000000000  0.9283264600000000  0.2021227700000000   0.0000000000000000  0.5716735399999999  0.7021227700000000   0.0000000000000000  0.1059443600000000  0.5102292200000000   0.0000000000000000  0.3940556400000000  0.0102292200000000   0.0000000000000000  0.8940556400000000  0.4897707800000000   0.0000000000000000  0.6059443600000001  0.9897707800000000   0.1417260500000000  0.6393387600000000  0.5869313800000000   0.8582739500000001  0.8606612400000000  0.0869313800000000   0.1417260500000000  0.3606612400000000  0.4130686200000000   0.8582739500000001  0.1393387600000000  0.9130686200000000   0.8582739500000001  0.3606612400000000  0.4130686200000000   0.1417260500000000  0.1393387600000000  0.9130686200000000   0.8582739500000001  0.6393387600000000  0.5869313800000000   0.1417260500000000  0.8606612400000000  0.0869313800000000   0.0000000000000000  0.1638578500000000  0.0648718700000000   0.0000000000000000  0.3361421500000000  0.5648718699999999   0.0000000000000000  0.8361421500000000  0.9351281300000001   0.1656129500000000  0.4138549000000000  0.9235164300000001   0.2500000000000000  0.2214109000000000  0.7500000000000000   0.2500000000000000  0.7785891000000000  0.2500000000000000   0.7500000000000000  0.7785891000000000  0.2500000000000000   0.7500000000000000  0.2214109000000000  0.7500000000000000   0.7628178700000000  0.0000000000000000  0.0000000000000000   0.7371821300000000  0.0000000000000000  0.5000000000000000   0.2371821300000000  0.0000000000000000  0.0000000000000000   0.2628178700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.4287284800000000  0.7517606000000000   0.5000000000000000  0.0712715200000000  0.2517606000000000   0.5000000000000000  0.5712715200000000  0.2482394000000000   0.5000000000000000  0.9287284800000000  0.7482394000000000   0.7500000000000000  0.7214109000000000  0.7500000000000000   0.7500000000000000  0.2785891000000000  0.2500000000000000   0.2500000000000000  0.2785891000000000  0.2500000000000000   0.2500000000000000  0.7214109000000000  0.7500000000000000   0.2628178700000000  0.5000000000000000  0.0000000000000000   0.2371821300000000  0.5000000000000000  0.5000000000000000   0.7371821300000000  0.5000000000000000  0.0000000000000000   0.7628178700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.9287284800000000  0.7517606000000000   0.0000000000000000  0.5712715200000000  0.2517606000000000   0.0000000000000000  0.0712715200000000  0.2482394000000000   0.0000000000000000  0.4287284800000000  0.7482394000000000   0.3937746600000000  0.8661199200000000  0.0201749400000000   0.6062253399999999  0.6338800800000000  0.5201749400000000   0.3937746600000000  0.1338800800000000  0.9798250600000000   0.6062253399999999  0.3661199200000000  0.4798250600000000   0.6062253399999999  0.1338800800000000  0.9798250600000000   0.3937746600000000  0.3661199200000000  0.4798250600000000   0.6062253399999999  0.8661199200000000  0.0201749400000000   0.3937746600000000  0.6338800800000000  0.5201749400000000   0.3939915600000000  0.8103319700000000  0.5348374400000000   0.6060084400000000  0.6896680300000000  0.0348374400000000   0.3939915600000000  0.1896680300000000  0.4651625600000000   0.6060084400000000  0.3103319700000000  0.9651625600000000   0.6060084400000000  0.1896680300000000  0.4651625600000000   0.3939915600000000  0.3103319700000000  0.9651625600000000   0.6060084400000000  0.8103319700000000  0.5348374400000000   0.3939915600000000  0.6896680300000000  0.0348374400000000   0.3896685900000000  0.9186730300000000  0.2999680700000000   0.1103314100000000  0.0813269700000000  0.7999680700000000   0.3896685900000000  0.0813269700000000  0.7000319300000000   0.1103314100000000  0.9186730300000000  0.2000319300000000   0.6103314100000000  0.0813269700000000  0.7000319300000000   0.8896685900000000  0.9186730300000000  0.2000319300000000   0.6103314100000000  0.9186730300000000  0.2999680700000000   0.8896685900000000  0.0813269700000000  0.7999680700000000   0.8937746600000001  0.3661199200000000  0.0201749400000000   0.1062253400000000  0.1338800800000000  0.5201749400000000   0.8937746600000001  0.6338800800000000  0.9798250600000000   0.1062253400000000  0.8661199200000000  0.4798250600000000   0.1062253400000000  0.6338800800000000  0.9798250600000000   0.8937746600000001  0.8661199200000000  0.4798250600000000   0.1062253400000000  0.3661199200000000  0.0201749400000000   0.8937746600000001  0.1338800800000000  0.5201749400000000   0.8939915600000000  0.3103319700000000  0.5348374400000000   0.1060084400000000  0.1896680300000000  0.0348374400000000   0.8939915600000000  0.6896680300000000  0.4651625600000000   0.1060084400000000  0.8103319700000000  0.9651625600000000   0.1060084400000000  0.6896680300000000  0.4651625600000000   0.8939915600000000  0.8103319700000000  0.9651625600000000   0.1060084400000000  0.3103319700000000  0.5348374400000000   0.8939915600000000  0.1896680300000000  0.0348374400000000   0.8896685900000000  0.4186730300000000  0.2999680700000000   0.6103314100000000  0.5813269700000000  0.7999680700000000   0.8896685900000000  0.5813269700000000  0.7000319300000000   0.6103314100000000  0.4186730300000000  0.2000319300000000   0.1103314100000000  0.5813269700000000  0.7000319300000000   0.3896685900000000  0.4186730300000000  0.2000319300000000   0.1103314100000000  0.4186730300000000  0.2999680700000000   0.3896685900000000  0.5813269700000000  0.7999680700000000   0.2500000000000000  0.0911155300000000  0.2500000000000000   0.2500000000000000  0.9088844700000001  0.7500000000000000   0.7500000000000000  0.9088844700000001  0.7500000000000000   0.7500000000000000  0.0911155300000000  0.2500000000000000   0.7500000000000000  0.5911155299999999  0.2500000000000000   0.7500000000000000  0.4088844700000000  0.7500000000000000   0.2500000000000000  0.4088844700000000  0.7500000000000000   0.2500000000000000  0.5911155299999999  0.2500000000000000vasp-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     1     2 0.000 0.000 0.000