# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d1892e1-66f0-45a6-b33c-239fba5c5315/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 Nd2PbSe4 / I-42d (122) / materials id 675100](https://mdr.nims.go.jp/datasets/b0da45ed-e60a-4d76-9bcc-f58c855cfaa7)

## 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:  - [    -4.453335315000000,     4.453335315000000,     4.446026910000000 ] # a  - [     4.453335315000000,    -4.453335315000000,     4.446026910000000 ] # b  - [     4.453335315000000,     4.453335315000000,    -4.446026910000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.375000000000000,  0.756672070000000,  0.881672070000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.875000000000000,  0.493327930000000,  0.118327930000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.506672070000000,  0.625000000000000,  0.381672070000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.243327930000000,  0.125000000000000,  0.618327930000000 ]    mass: 144.242000  - symbol: Pb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Se # 7    coordinates: [  0.274026140000000,  0.867652910000000,  0.252019150000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.977993010000000,  0.725973860000000,  0.593626770000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.617652910000000,  0.524026140000000,  0.752019150000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.132347090000000,  0.384366240000000,  0.406373230000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.475973860000000,  0.227993010000000,  0.093626770000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.615633760000000,  0.022006990000000,  0.747980850000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.134366240000000,  0.382347090000000,  0.906373230000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.772006990000000,  0.865633760000000,  0.247980850000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.112275399140925,     0.112459958097735 ] # a*  - [     0.112275399140925,     0.000000000000000,     0.112459958097735 ] # b*  - [     0.112275399140925,     0.112275399140925,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.906670630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.906670630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.892053819999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.131672070000000,  0.750000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.868327930000000,  0.250000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.250000000000000,  0.131672070000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.750000000000000,  0.868327930000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.631672070000000,  0.250000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 6    coordinates: [  0.368327930000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 7    coordinates: [  0.750000000000000,  0.631672070000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 8    coordinates: [  0.250000000000000,  0.368327930000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Se # 13    coordinates: [  0.422822960000000,  0.829196190000000,  0.444829950000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.170803810000000,  0.422822960000000,  0.555170050000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.829196190000000,  0.922822960000000,  0.694829950000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.829196190000000,  0.577177040000000,  0.555170050000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.922822960000000,  0.170803810000000,  0.305170050000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.077177040000000,  0.670803810000000,  0.944829950000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.077177040000000,  0.829196190000000,  0.305170050000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.670803810000000,  0.577177040000000,  0.194829950000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.922822960000000,  0.329196190000000,  0.944829950000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.670803810000000,  0.922822960000000,  0.055170050000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.329196190000000,  0.422822960000000,  0.194829950000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.329196190000000,  0.077177040000000,  0.055170050000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.422822960000000,  0.670803810000000,  0.805170050000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 26    coordinates: [  0.577177040000000,  0.170803810000000,  0.444829950000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 27    coordinates: [  0.577177040000000,  0.329196190000000,  0.805170050000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 28    coordinates: [  0.170803810000000,  0.077177040000000,  0.694829950000000 ]    mass: 78.960000    reduced_to: 20supercell:  lattice:  - [     8.906670630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.906670630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.784107639999998 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.131672070000000,  0.750000000000000,  0.312500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.131672070000000,  0.750000000000000,  0.812500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.868327930000000,  0.250000000000000,  0.312500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.868327930000000,  0.250000000000000,  0.812500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.250000000000000,  0.131672070000000,  0.187500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.250000000000000,  0.131672070000000,  0.687500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.750000000000000,  0.868327930000000,  0.187500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.750000000000000,  0.868327930000000,  0.687500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.631672070000000,  0.250000000000000,  0.062500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 10    coordinates: [  0.631672070000000,  0.250000000000000,  0.562500000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 11    coordinates: [  0.368327930000000,  0.750000000000000,  0.062500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 12    coordinates: [  0.368327930000000,  0.750000000000000,  0.562500000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 13    coordinates: [  0.750000000000000,  0.631672070000000,  0.437500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 14    coordinates: [  0.750000000000000,  0.631672070000000,  0.937500000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 15    coordinates: [  0.250000000000000,  0.368327930000000,  0.437500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 16    coordinates: [  0.250000000000000,  0.368327930000000,  0.937500000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Pb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Se # 25    coordinates: [  0.422822960000000,  0.829196190000000,  0.222414975000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.422822960000000,  0.829196190000000,  0.722414975000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.170803810000000,  0.422822960000000,  0.277585025000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.170803810000000,  0.422822960000000,  0.777585025000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.829196190000000,  0.922822960000000,  0.347414975000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.829196190000000,  0.922822960000000,  0.847414975000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.829196190000000,  0.577177040000000,  0.277585025000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.829196190000000,  0.577177040000000,  0.777585025000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.922822960000000,  0.170803810000000,  0.152585025000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.922822960000000,  0.170803810000000,  0.652585025000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.077177040000000,  0.670803810000000,  0.472414975000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.077177040000000,  0.670803810000000,  0.972414975000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.077177040000000,  0.829196190000000,  0.152585025000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.077177040000000,  0.829196190000000,  0.652585025000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.670803810000000,  0.577177040000000,  0.097414975000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.670803810000000,  0.577177040000000,  0.597414975000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.922822960000000,  0.329196190000000,  0.472414975000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.922822960000000,  0.329196190000000,  0.972414975000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 43    coordinates: [  0.670803810000000,  0.922822960000000,  0.027585025000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.670803810000000,  0.922822960000000,  0.527585025000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 45    coordinates: [  0.329196190000000,  0.422822960000000,  0.097414975000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.329196190000000,  0.422822960000000,  0.597414975000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 47    coordinates: [  0.329196190000000,  0.077177040000000,  0.027585025000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.329196190000000,  0.077177040000000,  0.527585025000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 49    coordinates: [  0.422822960000000,  0.670803810000000,  0.402585025000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.422822960000000,  0.670803810000000,  0.902585025000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.577177040000000,  0.170803810000000,  0.222414975000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 52    coordinates: [  0.577177040000000,  0.170803810000000,  0.722414975000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 53    coordinates: [  0.577177040000000,  0.329196190000000,  0.402585025000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.577177040000000,  0.329196190000000,  0.902585025000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.170803810000000,  0.077177040000000,  0.347414975000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 56    coordinates: [  0.170803810000000,  0.077177040000000,  0.847414975000000 ]    mass: 78.960000    reduced_to: 39born_effective_charge:- # 1 (Nd)  - [  4.481171500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.008476640000000, -0.473178480000000 ]  - [ -0.000000000000000, -0.100115160000000,  4.465425370000000 ]- # 2 (Nd)  - [  4.481171500000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.008476640000000,  0.473178480000000 ]  - [  0.000000000000000,  0.100115160000000,  4.465425370000000 ]- # 3 (Nd)  - [  4.008476640000000, -0.000000000000000, -0.473178480000000 ]  - [ -0.000000000000000,  4.481171500000000, -0.000000000000000 ]  - [ -0.100115160000000,  0.000000000000000,  4.465425370000000 ]- # 4 (Nd)  - [  4.008476640000000, -0.000000000000000,  0.473178480000000 ]  - [ -0.000000000000000,  4.481171500000000,  0.000000000000000 ]  - [  0.100115160000000, -0.000000000000000,  4.465425370000000 ]- # 5 (Pb)  - [  4.564052220000000, -0.241689240000000,  0.000000000000000 ]  - [  0.241689240000000,  4.564052220000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.437209010000000 ]- # 6 (Pb)  - [  4.564052220000000,  0.241689240000000, -0.000000000000000 ]  - [ -0.241689240000000,  4.564052220000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.437209010000000 ]- # 7 (Se)  - [ -3.142594930000000,  0.139286890000000,  0.148809110000000 ]  - [  0.462572740000000, -3.384255250000000, -0.267352460000000 ]  - [  0.238992270000000, -0.261391060000000, -3.342014940000000 ]- # 8 (Se)  - [ -3.384255250000000, -0.462572740000000, -0.267352460000000 ]  - [ -0.139286890000000, -3.142594930000000, -0.148809110000000 ]  - [ -0.261391060000000, -0.238992270000000, -3.342014940000000 ]- # 9 (Se)  - [ -3.384255250000000,  0.462572740000000, -0.267352460000000 ]  - [  0.139286890000000, -3.142594930000000,  0.148809110000000 ]  - [ -0.261391060000000,  0.238992270000000, -3.342014940000000 ]- # 10 (Se)  - [ -3.384255250000000, -0.462572740000000,  0.267352460000000 ]  - [ -0.139286890000000, -3.142594930000000,  0.148809110000000 ]  - [  0.261391060000000,  0.238992270000000, -3.342014940000000 ]- # 11 (Se)  - [ -3.142594930000000, -0.139286890000000, -0.148809110000000 ]  - [ -0.462572740000000, -3.384255250000000, -0.267352460000000 ]  - [ -0.238992270000000, -0.261391060000000, -3.342014940000000 ]- # 12 (Se)  - [ -3.142594930000000,  0.139286890000000, -0.148809110000000 ]  - [  0.462572740000000, -3.384255250000000,  0.267352460000000 ]  - [ -0.238992270000000,  0.261391060000000, -3.342014940000000 ]- # 13 (Se)  - [ -3.142594930000000, -0.139286890000000,  0.148809110000000 ]  - [ -0.462572740000000, -3.384255250000000,  0.267352460000000 ]  - [  0.238992270000000,  0.261391060000000, -3.342014940000000 ]- # 14 (Se)  - [ -3.384255250000000,  0.462572740000000,  0.267352460000000 ]  - [  0.139286890000000, -3.142594930000000, -0.148809110000000 ]  - [  0.261391060000000, -0.238992270000000, -3.342014940000000 ]dielectric_constant:  - [ 13.321476349999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 13.321476349999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 12.553464650000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0449086300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000118600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018737200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000533400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011934300000000,  0.0024645300000000, -0.0010155400000000 ]  - [  -0.0000286800000000, -0.0000755700000000,  0.0000152100000000 ]  - [   0.0071289800000000, -0.0024444000000000,  0.0057454800000000 ]  - [   0.0000760400000000,  0.0000738900000000, -0.0000851500000000 ]  - [  -0.0000967900000000,  0.0003473300000000, -0.0001686200000000 ]  - [  -0.0000967900000000, -0.0003473300000000,  0.0001686200000000 ]  - [  -0.0014600900000000, -0.0006391700000000, -0.0027916100000000 ]  - [  -0.0014600900000000,  0.0006391700000000,  0.0027916100000000 ]  - [   0.0071289800000000,  0.0024444000000000, -0.0057454800000000 ]  - [   0.0000760400000000, -0.0000738900000000,  0.0000851500000000 ]  - [  -0.0011934300000000, -0.0024645300000000,  0.0010155400000000 ]  - [  -0.0000286800000000,  0.0000755700000000, -0.0000152100000000 ]  - 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