# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef36f95c-bc10-4ece-898d-badc5f2fa125/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 Ba(NdSe2)2 / I-42d (122) / materials id 36007](https://mdr.nims.go.jp/datasets/2445e413-f295-456c-9dc1-0f935aa855a3)

## 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:  - [    -4.532947840000000,     4.532947840000000,     4.523895855000000 ] # a  - [     4.532947840000000,    -4.532947840000000,     4.523895855000000 ] # b  - [     4.532947840000000,     4.532947840000000,    -4.523895855000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Nd # 3    coordinates: [  0.000544520000000,  0.625000000000000,  0.875544520000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.875000000000000,  0.999455480000000,  0.624455480000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.749455480000000,  0.125000000000000,  0.124455480000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.375000000000000,  0.250544520000000,  0.375544520000000 ]    mass: 144.242000  - symbol: Se # 7    coordinates: [  0.108894480000000,  0.355356200000000,  0.086854720000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.105356200000000,  0.358894480000000,  0.586854720000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.644643800000000,  0.731498520000000,  0.753538280000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.977960240000000,  0.891105520000000,  0.246461720000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.772039760000000,  0.518501480000000,  0.413145280000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.481498520000000,  0.894643800000000,  0.253538280000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.641105520000000,  0.227960240000000,  0.746461720000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.268501480000000,  0.022039760000000,  0.913145280000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.110303497337397,     0.110524206574601 ] # a*  - [     0.110303497337397,     0.000000000000000,     0.110524206574601 ] # b*  - [     0.110303497337397,     0.110303497337397,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.065895680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.065895680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.047791710000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Nd # 5    coordinates: [  0.750000000000000,  0.125544520000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.374455480000000,  0.250000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.250000000000000,  0.874455480000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.125544520000000,  0.250000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.250000000000000,  0.625544520000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 10    coordinates: [  0.874455480000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 11    coordinates: [  0.750000000000000,  0.374455480000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 12    coordinates: [  0.625544520000000,  0.750000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Se # 13    coordinates: [  0.666658220000000,  0.420196500000000,  0.688697980000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.420196500000000,  0.166658220000000,  0.938697980000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.420196500000000,  0.333341780000000,  0.311302020000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.079803500000000,  0.166658220000000,  0.811302020000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.579803500000000,  0.833341780000000,  0.938697980000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.333341780000000,  0.920196500000000,  0.561302020000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.666658220000000,  0.079803500000000,  0.561302020000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.833341780000000,  0.079803500000000,  0.188697980000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.166658220000000,  0.920196500000000,  0.188697980000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.920196500000000,  0.666658220000000,  0.438697980000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.920196500000000,  0.833341780000000,  0.811302020000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.579803500000000,  0.666658220000000,  0.311302020000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.079803500000000,  0.333341780000000,  0.438697980000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 26    coordinates: [  0.833341780000000,  0.420196500000000,  0.061302020000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 27    coordinates: [  0.166658220000000,  0.579803500000000,  0.061302020000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 28    coordinates: [  0.333341780000000,  0.579803500000000,  0.688697980000000 ]    mass: 78.960000    reduced_to: 20supercell:  lattice:  - [     9.065895680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.065895680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.095583420000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Nd # 9    coordinates: [  0.750000000000000,  0.125544520000000,  0.437500000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.750000000000000,  0.125544520000000,  0.937500000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.374455480000000,  0.250000000000000,  0.312500000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.374455480000000,  0.250000000000000,  0.812500000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.250000000000000,  0.874455480000000,  0.437500000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.250000000000000,  0.874455480000000,  0.937500000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.125544520000000,  0.250000000000000,  0.062500000000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.125544520000000,  0.250000000000000,  0.562500000000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 17    coordinates: [  0.250000000000000,  0.625544520000000,  0.187500000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 18    coordinates: [  0.250000000000000,  0.625544520000000,  0.687500000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 19    coordinates: [  0.874455480000000,  0.750000000000000,  0.062500000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 20    coordinates: [  0.874455480000000,  0.750000000000000,  0.562500000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 21    coordinates: [  0.750000000000000,  0.374455480000000,  0.187500000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 22    coordinates: [  0.750000000000000,  0.374455480000000,  0.687500000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 23    coordinates: [  0.625544520000000,  0.750000000000000,  0.312500000000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 24    coordinates: [  0.625544520000000,  0.750000000000000,  0.812500000000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Se # 25    coordinates: [  0.666658220000000,  0.420196500000000,  0.344348990000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.666658220000000,  0.420196500000000,  0.844348990000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.420196500000000,  0.166658220000000,  0.469348990000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.420196500000000,  0.166658220000000,  0.969348990000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.420196500000000,  0.333341780000000,  0.155651010000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.420196500000000,  0.333341780000000,  0.655651010000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.079803500000000,  0.166658220000000,  0.405651010000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.079803500000000,  0.166658220000000,  0.905651010000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.579803500000000,  0.833341780000000,  0.469348990000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.579803500000000,  0.833341780000000,  0.969348990000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.333341780000000,  0.920196500000000,  0.280651010000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.333341780000000,  0.920196500000000,  0.780651010000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.666658220000000,  0.079803500000000,  0.280651010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.666658220000000,  0.079803500000000,  0.780651010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.833341780000000,  0.079803500000000,  0.094348990000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.833341780000000,  0.079803500000000,  0.594348990000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.166658220000000,  0.920196500000000,  0.094348990000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.166658220000000,  0.920196500000000,  0.594348990000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 43    coordinates: [  0.920196500000000,  0.666658220000000,  0.219348990000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.920196500000000,  0.666658220000000,  0.719348990000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 45    coordinates: [  0.920196500000000,  0.833341780000000,  0.405651010000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.920196500000000,  0.833341780000000,  0.905651010000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 47    coordinates: [  0.579803500000000,  0.666658220000000,  0.155651010000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.579803500000000,  0.666658220000000,  0.655651010000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 49    coordinates: [  0.079803500000000,  0.333341780000000,  0.219348990000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.079803500000000,  0.333341780000000,  0.719348990000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.833341780000000,  0.420196500000000,  0.030651010000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 52    coordinates: [  0.833341780000000,  0.420196500000000,  0.530651010000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 53    coordinates: [  0.166658220000000,  0.579803500000000,  0.030651010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.166658220000000,  0.579803500000000,  0.530651010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.333341780000000,  0.579803500000000,  0.344348990000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 56    coordinates: [  0.333341780000000,  0.579803500000000,  0.844348990000000 ]    mass: 78.960000    reduced_to: 39born_effective_charge:- # 1 (Ba)  - [  2.617597170000000,  0.152255470000000,  0.000000000000000 ]  - [ -0.152255470000000,  2.617597170000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.078057520000000 ]- # 2 (Ba)  - [  2.617597170000000, -0.152255470000000, -0.000000000000000 ]  - [  0.152255470000000,  2.617597170000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.078057520000000 ]- # 3 (Nd)  - [  4.380619250000000, -0.000000000000000,  0.651974750000000 ]  - [  0.000000000000000,  4.026066860000000,  0.000000000000000 ]  - [  0.502492430000000, -0.000000000000000,  3.960432320000000 ]- # 4 (Nd)  - [  4.026066860000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.380619250000000, -0.651974750000000 ]  - [ -0.000000000000000, -0.502492430000000,  3.960432320000000 ]- # 5 (Nd)  - [  4.380619250000000, -0.000000000000000, -0.651974750000000 ]  - [  0.000000000000000,  4.026066860000000, -0.000000000000000 ]  - [ -0.502492430000000,  0.000000000000000,  3.960432320000000 ]- # 6 (Nd)  - [  4.026066860000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.380619250000000,  0.651974750000000 ]  - [  0.000000000000000,  0.502492430000000,  3.960432320000000 ]- # 7 (Se)  - [ -2.379435120000000, -0.192564240000000,  0.135347230000000 ]  - [ -0.099637770000000, -3.132706520000000,  0.234885100000000 ]  - [  0.079354040000000,  0.317875150000000, -2.749730540000000 ]- # 8 (Se)  - [ -3.132706520000000, -0.099637770000000,  0.234885100000000 ]  - [ -0.192564240000000, -2.379435120000000,  0.135347230000000 ]  - [  0.317875150000000,  0.079354040000000, -2.749730540000000 ]- # 9 (Se)  - [ -3.132706520000000,  0.099637770000000, -0.234885100000000 ]  - [  0.192564240000000, -2.379435120000000,  0.135347230000000 ]  - [ -0.317875150000000,  0.079354040000000, -2.749730540000000 ]- # 10 (Se)  - [ -3.132706520000000,  0.099637770000000,  0.234885100000000 ]  - [  0.192564240000000, -2.379435120000000, -0.135347230000000 ]  - [  0.317875150000000, -0.079354040000000, -2.749730540000000 ]- # 11 (Se)  - [ -3.132706520000000, -0.099637770000000, -0.234885100000000 ]  - [ -0.192564240000000, -2.379435120000000, -0.135347230000000 ]  - [ -0.317875150000000, -0.079354040000000, -2.749730540000000 ]- # 12 (Se)  - [ -2.379435120000000,  0.192564240000000,  0.135347230000000 ]  - [  0.099637770000000, -3.132706520000000, -0.234885100000000 ]  - [  0.079354040000000, -0.317875150000000, -2.749730540000000 ]- # 13 (Se)  - [ -2.379435120000000,  0.192564240000000, -0.135347230000000 ]  - [  0.099637770000000, -3.132706520000000,  0.234885100000000 ]  - [ -0.079354040000000,  0.317875150000000, -2.749730540000000 ]- # 14 (Se)  - [ -2.379435120000000, -0.192564240000000, -0.135347230000000 ]  - [ -0.099637770000000, -3.132706520000000, -0.234885100000000 ]  - [ -0.079354040000000, -0.317875150000000, -2.749730540000000 ]dielectric_constant:  - [ 10.348615499999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.348615499999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.247340270000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0651170300000000,  0.0000036000000000, -0.0000849100000000 ]  - [  -0.0000866800000000,  0.0000001100000000,  0.0000007200000000 ]  - [  -0.0008313500000000,  0.0002232700000000, -0.0000032700000000 ]  - [  -0.0002129800000000, -0.0000179700000000, -0.0000002200000000 ]  - [   0.0002790100000000,  0.0000001400000000, -0.0000015100000000 ]  - [   0.0002789400000000, -0.0000001800000000,  0.0000026000000000 ]  - [   0.0029287100000000,  0.0002235100000000, -0.0000176500000000 ]  - [   0.0001507500000000, -0.0000177500000000,  0.0000011700000000 ]  - [   0.0004048000000000, -0.0011590300000000, -0.0055205900000000 ]  - [   0.0004263300000000,  0.0000189800000000,  0.0010466400000000 ]  - [   0.0059868100000000,  0.0046188400000000,  0.0018541300000000 ]  - [   0.0000229100000000,  0.0000219000000000, -0.0000237900000000 ]  - [   0.0004014500000000, -0.0011626700000000,  0.0055678700000000 ]  - [   0.0004286300000000,  0.0000143600000000, -0.0010399500000000 ]  - [  -0.0010360700000000,  0.0015277100000000, -0.0023273500000000 ]  - [   0.0003298700000000,  0.0000978200000000,  0.0003892900000000 ]  - 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