# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4026d6eb-f193-484d-82ff-e79026442923/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 CsNd5Se8 / I-4 (82) / materials id 38442](https://mdr.nims.go.jp/datasets/556835f5-5496-4eb2-897a-7d383323572a)

## 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-4"  number: 82  Hall_symbol: "I -4"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:  - [    -4.514579945000000,     4.514579945000000,     4.455955025000000 ] # a  - [     4.514579945000000,    -4.514579945000000,     4.455955025000000 ] # b  - [     4.514579945000000,     4.514579945000000,    -4.455955025000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Nd # 2    coordinates: [  0.504069460000000,  0.117270030000000,  0.879588630000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.882729970000000,  0.762318600000000,  0.386799430000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.237681400000000,  0.624480830000000,  0.120411370000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.375519170000000,  0.495930540000000,  0.613200570000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Se # 7    coordinates: [  0.966297220000000,  0.395824070000000,  0.259147530000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.497648350000000,  0.388779310000000,  0.258144820000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.604175930000000,  0.863323460000000,  0.570473150000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.292850310000000,  0.033702780000000,  0.429526850000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.130634490000000,  0.239503530000000,  0.741855180000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.760496470000000,  0.502351650000000,  0.891130960000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.611220690000000,  0.869365510000000,  0.108869040000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.136676540000000,  0.707149690000000,  0.740852470000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.110752275093447,     0.112209391072119 ] # a*  - [     0.110752275093447,     0.000000000000000,     0.112209391072119 ] # b*  - [     0.110752275093447,     0.110752275093447,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.029159890000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.029159890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.911910049999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.246394600000000,  0.633194030000000,  0.870875430000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.133194030000000,  0.253605400000000,  0.629124570000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.753605400000000,  0.366805970000000,  0.870875430000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.866805970000000,  0.746394600000000,  0.629124570000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.746394600000000,  0.133194030000000,  0.370875430000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 9    coordinates: [  0.633194030000000,  0.753605400000000,  0.129124570000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 10    coordinates: [  0.253605400000000,  0.866805970000000,  0.370875430000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 11    coordinates: [  0.366805970000000,  0.246394600000000,  0.129124570000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Se # 13    coordinates: [  0.844337190000000,  0.414810340000000,  0.551486880000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.574637890000000,  0.683506930000000,  0.814141420000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.914810340000000,  0.655662810000000,  0.948513120000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.585189660000000,  0.844337190000000,  0.448513120000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.925362110000000,  0.816493070000000,  0.314141420000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.816493070000000,  0.074637890000000,  0.685858580000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.683506930000000,  0.425362110000000,  0.185858580000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.155662810000000,  0.585189660000000,  0.551486880000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.344337190000000,  0.914810340000000,  0.051486880000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.074637890000000,  0.183506930000000,  0.314141420000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.414810340000000,  0.155662810000000,  0.448513120000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.085189660000000,  0.344337190000000,  0.948513120000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.425362110000000,  0.316493070000000,  0.814141420000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 26    coordinates: [  0.316493070000000,  0.574637890000000,  0.185858580000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 27    coordinates: [  0.183506930000000,  0.925362110000000,  0.685858580000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 28    coordinates: [  0.655662810000000,  0.085189660000000,  0.051486880000000 ]    mass: 78.960000    reduced_to: 20supercell:  lattice:  - [     9.029159890000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.029159890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.823820099999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Nd # 5    coordinates: [  0.246394600000000,  0.633194030000000,  0.435437715000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.246394600000000,  0.633194030000000,  0.935437715000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.133194030000000,  0.253605400000000,  0.314562285000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.133194030000000,  0.253605400000000,  0.814562285000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.753605400000000,  0.366805970000000,  0.435437715000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.753605400000000,  0.366805970000000,  0.935437715000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.866805970000000,  0.746394600000000,  0.314562285000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.866805970000000,  0.746394600000000,  0.814562285000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.746394600000000,  0.133194030000000,  0.185437715000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 16    coordinates: [  0.746394600000000,  0.133194030000000,  0.685437715000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 17    coordinates: [  0.633194030000000,  0.753605400000000,  0.064562285000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 18    coordinates: [  0.633194030000000,  0.753605400000000,  0.564562285000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 19    coordinates: [  0.253605400000000,  0.866805970000000,  0.185437715000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 20    coordinates: [  0.253605400000000,  0.866805970000000,  0.685437715000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 21    coordinates: [  0.366805970000000,  0.246394600000000,  0.064562285000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 22    coordinates: [  0.366805970000000,  0.246394600000000,  0.564562285000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Se # 25    coordinates: [  0.844337190000000,  0.414810340000000,  0.275743440000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.844337190000000,  0.414810340000000,  0.775743440000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.574637890000000,  0.683506930000000,  0.407070710000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.574637890000000,  0.683506930000000,  0.907070710000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.914810340000000,  0.655662810000000,  0.474256560000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.914810340000000,  0.655662810000000,  0.974256560000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.585189660000000,  0.844337190000000,  0.224256560000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.585189660000000,  0.844337190000000,  0.724256560000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.925362110000000,  0.816493070000000,  0.157070710000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.925362110000000,  0.816493070000000,  0.657070710000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.816493070000000,  0.074637890000000,  0.342929290000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.816493070000000,  0.074637890000000,  0.842929290000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.683506930000000,  0.425362110000000,  0.092929290000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.683506930000000,  0.425362110000000,  0.592929290000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.155662810000000,  0.585189660000000,  0.275743440000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.155662810000000,  0.585189660000000,  0.775743440000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.344337190000000,  0.914810340000000,  0.025743440000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.344337190000000,  0.914810340000000,  0.525743440000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 43    coordinates: [  0.074637890000000,  0.183506930000000,  0.157070710000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.074637890000000,  0.183506930000000,  0.657070710000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 45    coordinates: [  0.414810340000000,  0.155662810000000,  0.224256560000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.414810340000000,  0.155662810000000,  0.724256560000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 47    coordinates: [  0.085189660000000,  0.344337190000000,  0.474256560000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.085189660000000,  0.344337190000000,  0.974256560000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 49    coordinates: [  0.425362110000000,  0.316493070000000,  0.407070710000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.425362110000000,  0.316493070000000,  0.907070710000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.316493070000000,  0.574637890000000,  0.092929290000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 52    coordinates: [  0.316493070000000,  0.574637890000000,  0.592929290000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 53    coordinates: [  0.183506930000000,  0.925362110000000,  0.342929290000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.183506930000000,  0.925362110000000,  0.842929290000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.655662810000000,  0.085189660000000,  0.025743440000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 56    coordinates: [  0.655662810000000,  0.085189660000000,  0.525743440000000 ]    mass: 78.960000    reduced_to: 39born_effective_charge:- # 1 (Cs)  - [  1.156800480000000,  0.142323190000000, -0.000000000000000 ]  - [ -0.142323190000000,  1.156800480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.242288750000000 ]- # 2 (Nd)  - [  4.237751730000000,  0.442459260000000,  0.411899480000000 ]  - [  0.374216580000000,  4.059152280000000, -0.124514990000000 ]  - [  0.328474990000000, -0.196533390000000,  4.000251830000001 ]- # 3 (Nd)  - [  4.059152280000000, -0.374216580000000,  0.124514990000000 ]  - [ -0.442459260000000,  4.237751730000000,  0.411899480000000 ]  - [  0.196533390000000,  0.328474990000000,  4.000251830000001 ]- # 4 (Nd)  - [  4.237751730000000,  0.442459260000000, -0.411899480000000 ]  - [  0.374216580000000,  4.059152280000000,  0.124514990000000 ]  - [ -0.328474990000000,  0.196533390000000,  4.000251830000001 ]- # 5 (Nd)  - [  4.059152280000000, -0.374216580000000, -0.124514990000000 ]  - [ -0.442459260000000,  4.237751730000000, -0.411899480000000 ]  - [ -0.196533390000000, -0.328474990000000,  4.000251830000002 ]- # 6 (Nd)  - [  3.965383590000000, -0.323194570000000,  0.000000000000000 ]  - [  0.323194570000000,  3.965383590000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.665654110000000 ]- # 7 (Se)  - [ -1.978774280000000,  0.016382000000000,  0.423384410000000 ]  - [ -0.061868040000000, -2.960107570000000, -0.223837120000000 ]  - [  0.313341090000000, -0.277443630000000, -3.052719080000001 ]- # 8 (Se)  - [ -2.999725690000000,  0.197254570000000,  0.225839790000000 ]  - [  0.253311590000000, -2.919388520000000,  0.208977480000000 ]  - [  0.322248470000000,  0.191145180000000, -2.424518460000000 ]- # 9 (Se)  - [ -2.960107570000000,  0.061868040000000,  0.223837120000000 ]  - [ -0.016382000000000, -1.978774280000000,  0.423384410000000 ]  - [  0.277443630000000,  0.313341090000000, -3.052719080000001 ]- # 10 (Se)  - [ -2.960107570000000,  0.061868040000000, -0.223837120000000 ]  - [ -0.016382000000000, -1.978774280000000, -0.423384410000000 ]  - [ -0.277443630000000, -0.313341090000000, -3.052719080000001 ]- # 11 (Se)  - [ -2.999725690000000,  0.197254570000000, -0.225839790000000 ]  - [  0.253311590000000, -2.919388520000000, -0.208977480000000 ]  - [ -0.322248470000000, -0.191145180000000, -2.424518460000000 ]- # 12 (Se)  - [ -2.919388520000000, -0.253311590000000,  0.208977480000000 ]  - [ -0.197254570000000, -2.999725690000000, -0.225839790000000 ]  - [  0.191145180000000, -0.322248470000000, -2.424518460000000 ]- # 13 (Se)  - [ -2.919388520000000, -0.253311590000000, -0.208977480000000 ]  - [ -0.197254570000000, -2.999725690000000,  0.225839790000000 ]  - [ -0.191145180000000,  0.322248470000000, -2.424518460000000 ]- # 14 (Se)  - [ -1.978774280000000,  0.016382000000000, -0.423384410000000 ]  - [ -0.061868040000000, -2.960107570000000,  0.223837120000000 ]  - [ -0.313341090000000,  0.277443630000000, -3.052719080000001 ]dielectric_constant:  - [ 10.627949320000001, -0.000004560000000,  0.000000000000000 ]  - [  0.000004560000000, 10.627949320000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.906296940000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0601676000000000,  0.0000028900000000, -0.0000255700000000 ]  - [  -0.0000205100000000,  0.0000000500000000, -0.0000000600000000 ]  - [   0.0000471800000000, -0.0000000200000000, -0.0000000800000000 ]  - [   0.0000472100000000, -0.0000000300000000,  0.0000001500000000 ]  - [   0.0009846800000000, -0.0009754700000000, -0.0034682200000000 ]  - [   0.0001816000000000, -0.0000765600000000,  0.0003530000000000 ]  - [   0.0039557100000000,  0.0036065100000000, -0.0017868400000000 ]  - [  -0.0000033100000000,  0.0000161300000000,  0.0000133700000000 ]  - [   0.0009854300000000, -0.0010031900000000,  0.0035032800000000 ]  - [   0.0001824600000000, -0.0000999600000000, -0.0003433900000000 ]  - [   0.0039586700000000,  0.0036462400000000,  0.0017965100000000 ]  - [  -0.0000256700000000,  0.0000175300000000, -0.0000227600000000 ]  - [   0.0019380500000000, -0.0003571600000000, -0.0000128900000000 ]  - [   0.0001239500000000, -0.0000848100000000, -0.0000003100000000 ]  - [   0.0006892100000000, -0.0033933300000000, -0.0010518000000000 ]  - [  -0.0000275300000000, -0.0000176700000000,  0.0000019300000000 ]  - [  -0.0006052200000000,  0.0012243600000000, -0.0017611800000000 ]  - [   0.0001428600000000,  0.0000586000000000,  0.0001245500000000 ]  - [   0.0007031100000000, -0.0033986600000000,  0.0010547900000000 ]  - [  -0.0000285600000000, -0.0000418000000000,  0.0000061800000000 ]  - [  -0.0006215100000000,  0.0012243800000000,  0.0017543000000000 ]  - [   0.0001198500000000,  0.0000603100000000, -0.0001372800000000 ]  - [  -0.0007565800000000,  0.0002738200000000, -0.0000008600000000 ]  - [  -0.0002305600000000,  0.0000170400000000, -0.0000012900000000 ]  - [   0.0199693800000000, -0.0065348400000000,  0.0040815700000000 ]  - [  -0.0000687800000000,  0.0000136600000000, -0.0000188900000000 ]  - [   0.0007994700000000,  0.0014066700000000,  0.0027391000000000 ]  - [   0.0001579900000000, -0.0000745500000000,  0.0001758900000000 ]  - [  -0.0002856800000000, -0.0000709300000000, -0.0002278100000000 ]  - [  -0.0001770100000000,  0.0000065900000000,  0.0001024500000000 ]  - [   0.0008695300000000,  0.0061438700000000, -0.0010159700000000 ]  - 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