# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/278322bd-923d-4324-a6ba-d7ef92f46ac8/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 Sr(NdSe2)2 / I-42d (122) / materials id 39033](https://mdr.nims.go.jp/datasets/b03b7194-d07c-43c6-866e-cdffd3891904)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.457937915000000,     4.457937915000000,     4.452719385000000 ] # a  - [     4.457937915000000,    -4.457937915000000,     4.452719385000000 ] # b  - [     4.457937915000000,     4.457937915000000,    -4.452719385000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.875000000000000,  0.252177390000000,  0.877177390000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.375000000000000,  0.997822610000000,  0.122822610000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.747822610000000,  0.625000000000000,  0.622822610000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.002177390000000,  0.125000000000000,  0.377177390000000 ]    mass: 144.242000  - symbol: Se # 5    coordinates: [  0.632876900000000,  0.883771910000000,  0.405958030000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.117123100000000,  0.023081130000000,  0.750895010000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.633771910000000,  0.882876900000000,  0.905958030000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.773081130000000,  0.367123100000000,  0.250895010000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.272186120000000,  0.366228090000000,  0.249104990000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.976918870000000,  0.727813880000000,  0.094041970000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.116228090000000,  0.522186120000000,  0.749104990000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.477813880000000,  0.226918870000000,  0.594041970000000 ]    mass: 78.960000  - symbol: Sr # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.112159480354719,     0.112290929826920 ] # a*  - [     0.112159480354719,     0.000000000000000,     0.112290929826920 ] # b*  - [     0.112159480354719,     0.112159480354719,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.915875829999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.915875829999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.905438770000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.627177390000000,  0.250000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.372822610000000,  0.750000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.750000000000000,  0.872822610000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.250000000000000,  0.127177390000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.127177390000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 6    coordinates: [  0.872822610000000,  0.250000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 7    coordinates: [  0.250000000000000,  0.372822610000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 8    coordinates: [  0.750000000000000,  0.627177390000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.328426520000000,  0.077531510000000,  0.555345390000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.328426520000000,  0.422468490000000,  0.694654610000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.577531510000000,  0.328426520000000,  0.305345390000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.422468490000000,  0.828426520000000,  0.944654610000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.671573480000000,  0.577531510000000,  0.694654610000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.922468490000000,  0.171573480000000,  0.805345390000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.577531510000000,  0.171573480000000,  0.944654610000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.171573480000000,  0.422468490000000,  0.055345390000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.828426520000000,  0.577531510000000,  0.055345390000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 18    coordinates: [  0.828426520000000,  0.922468490000000,  0.194654610000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 19    coordinates: [  0.077531510000000,  0.828426520000000,  0.805345390000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 20    coordinates: [  0.922468490000000,  0.328426520000000,  0.444654610000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 21    coordinates: [  0.171573480000000,  0.077531510000000,  0.194654610000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.422468490000000,  0.671573480000000,  0.305345390000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.077531510000000,  0.671573480000000,  0.444654610000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.671573480000000,  0.922468490000000,  0.555345390000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Sr # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 26supercell:  lattice:  - [     8.915875829999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.915875829999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.810877540000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.627177390000000,  0.250000000000000,  0.312500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.627177390000000,  0.250000000000000,  0.812500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.372822610000000,  0.750000000000000,  0.312500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.372822610000000,  0.750000000000000,  0.812500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.750000000000000,  0.872822610000000,  0.437500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.750000000000000,  0.872822610000000,  0.937500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.250000000000000,  0.127177390000000,  0.437500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.250000000000000,  0.127177390000000,  0.937500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.127177390000000,  0.750000000000000,  0.062500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 10    coordinates: [  0.127177390000000,  0.750000000000000,  0.562500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 11    coordinates: [  0.872822610000000,  0.250000000000000,  0.062500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 12    coordinates: [  0.872822610000000,  0.250000000000000,  0.562500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 13    coordinates: [  0.250000000000000,  0.372822610000000,  0.187500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 14    coordinates: [  0.250000000000000,  0.372822610000000,  0.687500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 15    coordinates: [  0.750000000000000,  0.627177390000000,  0.187500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 16    coordinates: [  0.750000000000000,  0.627177390000000,  0.687500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Se # 17    coordinates: [  0.328426520000000,  0.077531510000000,  0.277672695000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.328426520000000,  0.077531510000000,  0.777672695000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.328426520000000,  0.422468490000000,  0.347327305000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.328426520000000,  0.422468490000000,  0.847327305000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.577531510000000,  0.328426520000000,  0.152672695000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.577531510000000,  0.328426520000000,  0.652672695000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.422468490000000,  0.828426520000000,  0.472327305000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.422468490000000,  0.828426520000000,  0.972327305000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.671573480000000,  0.577531510000000,  0.347327305000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.671573480000000,  0.577531510000000,  0.847327305000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.922468490000000,  0.171573480000000,  0.402672695000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.922468490000000,  0.171573480000000,  0.902672695000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.577531510000000,  0.171573480000000,  0.472327305000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.577531510000000,  0.171573480000000,  0.972327305000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.171573480000000,  0.422468490000000,  0.027672695000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.171573480000000,  0.422468490000000,  0.527672695000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.828426520000000,  0.577531510000000,  0.027672695000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 34    coordinates: [  0.828426520000000,  0.577531510000000,  0.527672695000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 35    coordinates: [  0.828426520000000,  0.922468490000000,  0.097327305000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 36    coordinates: [  0.828426520000000,  0.922468490000000,  0.597327305000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 37    coordinates: [  0.077531510000000,  0.828426520000000,  0.402672695000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 38    coordinates: [  0.077531510000000,  0.828426520000000,  0.902672695000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 39    coordinates: [  0.922468490000000,  0.328426520000000,  0.222327305000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 40    coordinates: [  0.922468490000000,  0.328426520000000,  0.722327305000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 41    coordinates: [  0.171573480000000,  0.077531510000000,  0.097327305000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.171573480000000,  0.077531510000000,  0.597327305000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 43    coordinates: [  0.422468490000000,  0.671573480000000,  0.152672695000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.422468490000000,  0.671573480000000,  0.652672695000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 45    coordinates: [  0.077531510000000,  0.671573480000000,  0.222327305000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.077531510000000,  0.671573480000000,  0.722327305000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 47    coordinates: [  0.671573480000000,  0.922468490000000,  0.277672695000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.671573480000000,  0.922468490000000,  0.777672695000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Sr # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 51born_effective_charge:- # 1 (Nd)  - [  4.067988840000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.381674310000000, -0.509418140000000 ]  - [  0.000000000000000, -0.333886900000000,  3.901129200000000 ]- # 2 (Nd)  - [  4.067988840000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.381674310000000,  0.509418140000000 ]  - [ -0.000000000000000,  0.333886900000000,  3.901129200000000 ]- # 3 (Nd)  - [  4.381674310000000,  0.000000000000000,  0.509418140000000 ]  - [ -0.000000000000000,  4.067988840000000,  0.000000000000000 ]  - [  0.333886900000000,  0.000000000000000,  3.901129200000000 ]- # 4 (Nd)  - [  4.381674310000000,  0.000000000000000, -0.509418140000000 ]  - [  0.000000000000000,  4.067988840000000, -0.000000000000000 ]  - [ -0.333886900000000, -0.000000000000000,  3.901129200000000 ]- # 5 (Se)  - [ -2.316275490000000, -0.180750360000000,  0.139739430000000 ]  - [ -0.053487170000000, -3.149847760000001,  0.237928220000000 ]  - [  0.039398650000000,  0.366640100000000, -2.693973980000000 ]- # 6 (Se)  - [ -2.316275490000000,  0.180750360000000, -0.139739430000000 ]  - [  0.053487170000000, -3.149847760000001,  0.237928220000000 ]  - [ -0.039398650000000,  0.366640100000000, -2.693973980000000 ]- # 7 (Se)  - [ -3.149847760000001, -0.053487170000000,  0.237928220000000 ]  - [ -0.180750360000000, -2.316275490000000,  0.139739430000000 ]  - [  0.366640100000000,  0.039398650000000, -2.693973980000000 ]- # 8 (Se)  - [ -3.149847760000001,  0.053487170000000,  0.237928220000000 ]  - [  0.180750360000000, -2.316275490000000, -0.139739430000000 ]  - [  0.366640100000000, -0.039398650000000, -2.693973980000000 ]- # 9 (Se)  - [ -2.316275490000000,  0.180750360000000,  0.139739430000000 ]  - [  0.053487170000000, -3.149847760000001, -0.237928220000000 ]  - [  0.039398650000000, -0.366640100000000, -2.693973980000000 ]- # 10 (Se)  - [ -3.149847760000001, -0.053487170000000, -0.237928220000000 ]  - [ -0.180750360000000, -2.316275490000000, -0.139739430000000 ]  - [ -0.366640100000000, -0.039398650000000, -2.693973980000000 ]- # 11 (Se)  - [ -3.149847760000001,  0.053487170000000, -0.237928220000000 ]  - [  0.180750360000000, -2.316275490000000,  0.139739430000000 ]  - [ -0.366640100000000,  0.039398650000000, -2.693973980000000 ]- # 12 (Se)  - [ -2.316275490000000, -0.180750360000000, -0.139739430000000 ]  - [ -0.053487170000000, -3.149847760000001, -0.237928220000000 ]  - [ -0.039398650000000, -0.366640100000000, -2.693973980000000 ]- # 13 (Sr)  - [  2.482583370000000, -0.110995230000000, -0.000000000000000 ]  - [  0.110995220000000,  2.482583370000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.973637510000000 ]- # 14 (Sr)  - [  2.482583370000000,  0.110995230000000, -0.000000000000000 ]  - [ -0.110995220000000,  2.482583370000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.973637510000000 ]dielectric_constant:  - [ 10.095018370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.095018370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.427054249999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0481456600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000697100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0025824100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001043700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010555600000000, -0.0026827700000000,  0.0010581500000000 ]  - [  -0.0000037900000000,  0.0000836900000000, -0.0000467800000000 ]  - [   0.0077240300000000,  0.0026580500000000, -0.0066960300000000 ]  - [   0.0000869500000000, -0.0000821800000000,  0.0001827500000000 ]  - [  -0.0000333100000000,  0.0002741100000000, -0.0000491400000000 ]  - [  -0.0000333100000000, -0.0002741100000000,  0.0000491400000000 ]  - [  -0.0014391000000000, -0.0007085200000000, -0.0031990300000000 ]  - [  -0.0014391000000000,  0.0007085200000000,  0.0031990300000000 ]  - [   0.0077240300000000, -0.0026580500000000,  0.0066960300000000 ]  - [   0.0000869500000000,  0.0000821800000000, -0.0001827500000000 ]  - [  -0.0010555600000000,  0.0026827700000000, -0.0010581500000000 ]  - [  -0.0000037900000000, -0.0000836900000000,  0.0000467800000000 ]  - 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