# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82cbc446-085a-4c04-853f-fda47cb3013f/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 Ge3N4 / P6_3/m (176) / materials id 13852](https://mdr.nims.go.jp/datasets/5c369358-c2ce-430c-87b6-ebf14aa9df87)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     8.047045369999999,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.023522680000000,     6.968945720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.081579179999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.695550530000000,  0.669695720000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.025854810000000,  0.695550530000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.669695720000000,  0.974145190000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.330304280000000,  0.025854810000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.304449470000000,  0.330304280000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.974145190000000,  0.304449470000000,  0.750000000000000 ]    mass: 14.006700  - symbol: Ge # 9    coordinates: [  0.593410420000000,  0.830552750000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.762857670000000,  0.593410420000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.830552750000000,  0.237142330000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.169447250000000,  0.762857670000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 13    coordinates: [  0.237142330000000,  0.406589580000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.406589580000000,  0.169447250000000,  0.250000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.124269213697433,     0.071746863848064,     0.000000000000000 ] # a*  - [     0.000000000178319,     0.143493727874447,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.324508942197617 ] # c*unit_cell:  lattice:  - [     8.047045369999999,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.023522680000000,     6.968945720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.081579180000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.695550530000000,  0.669695720000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.025854810000000,  0.695550530000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.669695720000000,  0.974145190000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.330304280000000,  0.025854810000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.304449470000000,  0.330304280000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.974145190000000,  0.304449470000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.593410420000000,  0.830552750000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.762857670000000,  0.593410420000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.830552750000000,  0.237142330000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.169447250000000,  0.762857670000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.237142330000000,  0.406589580000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.406589580000000,  0.169447250000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 14supercell:  lattice:  - [     8.047045369999999,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.023522680000000,     6.968945720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.244737539999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333333333333 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666666666667 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333333333333 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666666666667 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 7    coordinates: [  0.695550530000000,  0.669695720000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.695550530000000,  0.669695720000000,  0.583333333333333 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.695550530000000,  0.669695720000000,  0.916666666666667 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 10    coordinates: [  0.025854810000000,  0.695550530000000,  0.083333333333333 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.025854810000000,  0.695550530000000,  0.416666666666667 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 12    coordinates: [  0.025854810000000,  0.695550530000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 13    coordinates: [  0.669695720000000,  0.974145190000000,  0.083333333333333 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.669695720000000,  0.974145190000000,  0.416666666666667 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.669695720000000,  0.974145190000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 16    coordinates: [  0.330304280000000,  0.025854810000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.330304280000000,  0.025854810000000,  0.583333333333333 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 18    coordinates: [  0.330304280000000,  0.025854810000000,  0.916666666666667 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 19    coordinates: [  0.304449470000000,  0.330304280000000,  0.083333333333333 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.304449470000000,  0.330304280000000,  0.416666666666667 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.304449470000000,  0.330304280000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 22    coordinates: [  0.974145190000000,  0.304449470000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.974145190000000,  0.304449470000000,  0.583333333333333 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 24    coordinates: [  0.974145190000000,  0.304449470000000,  0.916666666666667 ]    mass: 14.006700    reduced_to: 22  - symbol: Ge # 25    coordinates: [  0.593410420000000,  0.830552750000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.593410420000000,  0.830552750000000,  0.583333333333333 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.593410420000000,  0.830552750000000,  0.916666666666667 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 28    coordinates: [  0.762857670000000,  0.593410420000000,  0.083333333333333 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.762857670000000,  0.593410420000000,  0.416666666666667 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 30    coordinates: [  0.762857670000000,  0.593410420000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 31    coordinates: [  0.830552750000000,  0.237142330000000,  0.083333333333333 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.830552750000000,  0.237142330000000,  0.416666666666667 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 33    coordinates: [  0.830552750000000,  0.237142330000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 34    coordinates: [  0.169447250000000,  0.762857670000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.169447250000000,  0.762857670000000,  0.583333333333333 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 36    coordinates: [  0.169447250000000,  0.762857670000000,  0.916666666666667 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 37    coordinates: [  0.237142330000000,  0.406589580000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.237142330000000,  0.406589580000000,  0.583333333333333 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.237142330000000,  0.406589580000000,  0.916666666666667 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 40    coordinates: [  0.406589580000000,  0.169447250000000,  0.083333333333333 ]    mass: 72.640000    reduced_to: 40  - symbol: Ge # 41    coordinates: [  0.406589580000000,  0.169447250000000,  0.416666666666667 ]    mass: 72.640000    reduced_to: 40  - symbol: Ge # 42    coordinates: [  0.406589580000000,  0.169447250000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 40born_effective_charge:- # 1 (N)  - [ -2.998990550000000,  0.021452790000000,  0.000000000000000 ]  - [ -0.021452790000000, -2.998990550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.576436120000000 ]- # 2 (N)  - [ -2.998990550000000,  0.021452790000000,  0.000000000000000 ]  - [ -0.021452790000000, -2.998990550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.576436120000000 ]- # 3 (N)  - [ -2.818950550000000,  0.759893630000000,  0.000000000000000 ]  - [  0.788398940000000, -1.984200120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.883714310000000 ]- # 4 (N)  - [ -2.863318076542657, -0.762783336400173,  0.000000000000000 ]  - [ -0.734278026807709, -1.939832593457343,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.883714310000000 ]- # 5 (N)  - [ -1.522457378434886, -0.039868258977154,  0.000000000000000 ]  - [ -0.011362947804829, -3.280693291565114,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.883714310000000 ]- # 6 (N)  - [ -1.522457378434886, -0.039868258977154,  0.000000000000000 ]  - [ -0.011362947804829, -3.280693291565114,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.883714310000000 ]- # 7 (N)  - [ -2.818950550000000,  0.759893630000000,  0.000000000000000 ]  - [  0.788398940000001, -1.984200120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.883714310000000 ]- # 8 (N)  - [ -2.863318076542657, -0.762783336400173,  0.000000000000000 ]  - [ -0.734278026807709, -1.939832593457343,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.883714310000000 ]- # 9 (Ge)  - [  3.480019540000000, -0.190064110000000,  0.000000000000000 ]  - [ -0.204267560000000,  3.322458170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.409193010000000 ]- # 10 (Ge)  - [  3.532599134362048,  0.173910716968754,  0.000000000000000 ]  - [  0.159707267110261,  3.269878575637953,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.409193010000000 ]- # 11 (Ge)  - [  3.191097890626763,  0.037458568082750,  0.000000000000000 ]  - [  0.023255117833185,  3.611379819373238,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.409193010000000 ]- # 12 (Ge)  - [  3.191097890626763,  0.037458568082750,  0.000000000000000 ]  - [  0.023255117833185,  3.611379819373238,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.409193010000000 ]- # 13 (Ge)  - [  3.532599134362048,  0.173910716968754,  0.000000000000000 ]  - [  0.159707267110261,  3.269878575637953,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.409193010000000 ]- # 14 (Ge)  - [  3.480019540000001, -0.190064110000000,  0.000000000000000 ]  - [ -0.204267560000000,  3.322458170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.409193010000000 ]dielectric_constant:  - [  5.102203170000000,  0.000000940000000,  0.000000000000000 ]  - [ -0.000000940000000,  5.102203170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.333899570000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000124269,  0.0000000000000000 ]  forces:  - [  -0.3126800600000000, -0.0041629600000000,  0.0000000000000000 ]  - [  -0.0029606100000000, -0.0000078500000000, -0.0000413600000000 ]  - [  -0.0029606100000000, -0.0000078500000000,  0.0000413600000000 ]  - [   0.0021152800000000, -0.0000164000000000, -0.0000085800000000 ]  - [   0.0021152800000000, -0.0000164000000000,  0.0000085800000000 ]  - [  -0.0001078100000000,  0.0000012900000000,  0.0000000000000000 ]  - [   0.0272594700000000, -0.0035725100000000,  0.0000000000000000 ]  - [   0.0030517500000000, -0.0001585600000000,  0.0000045500000000 ]  - [   0.0030517500000000, -0.0001585600000000, -0.0000045500000000 ]  - [   0.0180379600000000,  0.0019875000000000,  0.0063809000000000 ]  - [   0.0180379600000000,  0.0019875000000000, -0.0063809000000000 ]  - [  -0.0011822000000000, -0.0002089900000000,  0.0000000000000000 ]  - [   0.0011891000000000,  0.0103629500000000, -0.0021731200000000 ]  - [   0.0011891000000000,  0.0103629500000000,  0.0021731200000000 ]  - [   0.0000405000000000, -0.0006135600000000,  0.0000000000000000 ]  - [   0.0014918900000000, -0.0100649900000000,  0.0000000000000000 ]  - [  -0.0000871100000000, -0.0022366000000000, -0.0001060100000000 ]  - [  -0.0000871100000000, -0.0022366000000000,  0.0001060100000000 ]  - [   0.0028128400000000, -0.0089327500000000, -0.0043697200000000 ]  - [   0.0028128400000000, -0.0089327500000000,  0.0043697200000000 ]  - [   0.0001828300000000,  0.0002592400000000,  0.0000000000000000 ]  - [   0.0091249300000000,  0.0153376700000000,  0.0000000000000000 ]  - [   0.0002262300000000,  0.0016852400000000,  0.0000944300000000 ]  - [   0.0002262300000000,  0.0016852400000000, -0.0000944300000000 ]  - [   0.0979501800000000,  0.0557033000000000,  0.0000000000000000 ]  - [  -0.0002716900000000,  0.0025915600000000, -0.0036634000000000 ]  - [  -0.0002716900000000,  0.0025915600000000,  0.0036634000000000 ]  - [  -0.0111949500000000, -0.0016723900000000,  0.0106349400000000 ]  - [  -0.0111949500000000, -0.0016723900000000, -0.0106349400000000 ]  - [  -0.0009249000000000, -0.0005943200000000,  0.0000000000000000 ]  - [  -0.0020998600000000, -0.0058437300000000, -0.0062597400000000 ]  - [  -0.0020998600000000, -0.0058437300000000,  0.0062597400000000 ]  - [   0.0001886200000000, -0.0002794400000000,  0.0000000000000000 ]  - [   0.1203557800000000, -0.0386579300000000,  0.0000000000000000 ]  - [   0.0047725600000000,  0.0022586000000000,  0.0056099800000000 ]  - [   0.0047725600000000,  0.0022586000000000, -0.0056099800000000 ]  - [   0.0286470500000000, -0.0171288900000000,  0.0000000000000000 ]  - [   0.0023215000000000, -0.0020095800000000, -0.0017176400000000 ]  - [   0.0023215000000000, -0.0020095800000000,  0.0017176400000000 ]  - [  -0.0028386000000000,  0.0038251900000000, -0.0041141200000000 ]  - [  -0.0028386000000000,  0.0038251900000000,  0.0041141200000000 ]  - [  -0.0004951000000000,  0.0003157400000000,  0.0000000000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000124269,  0.0000000000000000 ]  forces:  - [   0.3169505800000000, -0.0041560800000000,  0.0000000000000000 ]  - [   0.0029673100000000, -0.0000052800000000, -0.0000420000000000 ]  - [   0.0029673100000000, -0.0000052800000000,  0.0000420000000000 ]  - [  -0.0021317800000000, -0.0000108300000000, -0.0000100300000000 ]  - [  -0.0021317800000000, -0.0000108300000000,  0.0000100300000000 ]  - [   0.0001109200000000, -0.0000062000000000,  0.0000000000000000 ]  - [  -0.0270930500000000,  0.0038040400000000,  0.0000000000000000 ]  - [  -0.0033681000000000,  0.0004159500000000,  0.0000119700000000 ]  - [  -0.0033681000000000,  0.0004159500000000, -0.0000119700000000 ]  - [  -0.0186886000000000, -0.0020889800000000, -0.0066295800000000 ]  - [  -0.0186886000000000, -0.0020889800000000,  0.0066295800000000 ]  - [   0.0008324300000000,  0.0001001700000000,  0.0000000000000000 ]  - [  -0.0010953200000000, -0.0099270900000000,  0.0021158600000000 ]  - [  -0.0010953200000000, -0.0099270900000000, -0.0021158600000000 ]  - [   0.0000459300000000,  0.0009648700000000,  0.0000000000000000 ]  - [  -0.0016654200000000,  0.0099064000000000,  0.0000000000000000 ]  - 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