# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/def14513-434a-476c-9cf5-84e3395aed75/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 Ag3AsSe3 / Pnma (62) / materials id 662599](https://mdr.nims.go.jp/datasets/179840ea-eb7b-4cad-b483-c1581d8e5cec)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.808817600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.335040729999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.467471209999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.725066650000000,  0.931880380000000,  0.056033880000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.774933350000000,  0.431880380000000,  0.556033880000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.664317390000000,  0.015899850000000,  0.824764020000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.664317390000000,  0.484100150000000,  0.824764020000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.852231590000000,  0.891481750000000,  0.717039190000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.277243280000000,  0.250000000000000,  0.630738140000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.274933350000000,  0.431880380000000,  0.943966120000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.382416510000000,  0.037431430000000,  0.557941810000000 ]    mass: 107.868200  - symbol: Ag # 9    coordinates: [  0.147768410000000,  0.108518250000000,  0.282960810000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.117583490000000,  0.537431430000000,  0.057941810000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.164317390000000,  0.015899850000000,  0.675235980000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.382416510000000,  0.462568570000000,  0.557941810000000 ]    mass: 107.868200  - symbol: Ag # 13    coordinates: [  0.835682610000000,  0.515899850000000,  0.324764020000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.335682610000000,  0.984100150000000,  0.175235980000000 ]    mass: 107.868200  - symbol: Ag # 15    coordinates: [  0.882416510000000,  0.462568570000000,  0.942058190000000 ]    mass: 107.868200  - symbol: Ag # 16    coordinates: [  0.722756720000000,  0.750000000000000,  0.369261860000000 ]    mass: 107.868200  - symbol: Ag # 17    coordinates: [  0.725066650000000,  0.568119620000000,  0.056033880000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.882416510000000,  0.037431430000000,  0.942058190000000 ]    mass: 107.868200  - symbol: Ag # 19    coordinates: [  0.852231590000000,  0.608518250000000,  0.717039190000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.164317390000000,  0.484100150000000,  0.675235980000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.617583490000000,  0.962568570000000,  0.442058190000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.647768410000000,  0.391481750000000,  0.217039190000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.222756720000000,  0.750000000000000,  0.130738140000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.774933350000000,  0.068119620000000,  0.556033880000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.225066650000000,  0.568119620000000,  0.443966120000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.274933350000000,  0.068119620000000,  0.943966120000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.777243280000000,  0.250000000000000,  0.869261860000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.335682610000000,  0.515899850000000,  0.175235980000000 ]    mass: 107.868200  - symbol: Ag # 29    coordinates: [  0.352231590000000,  0.891481750000000,  0.782960810000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.835682610000000,  0.984100150000000,  0.324764020000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.147768410000000,  0.391481750000000,  0.282960810000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.117583490000000,  0.962568570000000,  0.057941810000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.647768410000000,  0.108518250000000,  0.217039190000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.352231590000000,  0.608518250000000,  0.782960810000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.617583490000000,  0.537431430000000,  0.442058190000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.225066650000000,  0.931880380000000,  0.443966120000000 ]    mass: 107.868200  - symbol: As # 37    coordinates: [  0.288813610000000,  0.250000000000000,  0.794522060000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.235698010000000,  0.250000000000000,  0.103486550000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.711186390000000,  0.750000000000000,  0.205477940000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.772782780000000,  0.250000000000000,  0.055249160000000 ]    mass: 74.921600  - symbol: As # 41    coordinates: [  0.764301990000000,  0.750000000000000,  0.896513450000000 ]    mass: 74.921600  - symbol: As # 42    coordinates: [  0.211186390000000,  0.750000000000000,  0.294522060000000 ]    mass: 74.921600  - symbol: As # 43    coordinates: [  0.788813610000000,  0.250000000000000,  0.705477940000000 ]    mass: 74.921600  - symbol: As # 44    coordinates: [  0.735698010000000,  0.250000000000000,  0.396513450000000 ]    mass: 74.921600  - symbol: As # 45    coordinates: [  0.272782780000000,  0.250000000000000,  0.444750840000000 ]    mass: 74.921600  - symbol: As # 46    coordinates: [  0.264301990000000,  0.750000000000000,  0.603486550000000 ]    mass: 74.921600  - symbol: As # 47    coordinates: [  0.727217220000000,  0.750000000000000,  0.555249160000000 ]    mass: 74.921600  - symbol: As # 48    coordinates: [  0.227217220000000,  0.750000000000000,  0.944750840000000 ]    mass: 74.921600  - symbol: Se # 49    coordinates: [  0.096569870000000,  0.916931660000000,  0.563111880000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.903430130000000,  0.416931660000000,  0.436888120000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.948030480000000,  0.250000000000000,  0.604659040000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.003518530000000,  0.750000000000000,  0.030020660000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.403430130000000,  0.416931660000000,  0.063111880000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.403430130000000,  0.083068340000000,  0.063111880000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.596569870000000,  0.583068340000000,  0.936888120000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.436995690000000,  0.098277280000000,  0.731081360000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.563004310000000,  0.901722720000000,  0.268918640000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.633640280000000,  0.750000000000000,  0.787537900000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.051969520000000,  0.750000000000000,  0.395340960000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.621159590000000,  0.590984050000000,  0.623649340000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.496481470000000,  0.250000000000000,  0.530020660000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.096569870000000,  0.583068340000000,  0.563111880000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.596569870000000,  0.916931660000000,  0.936888120000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.063004310000000,  0.598277280000000,  0.231081360000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.551969520000000,  0.750000000000000,  0.104659040000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.621159590000000,  0.909015950000000,  0.623649340000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.133640280000000,  0.750000000000000,  0.712462100000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.378840410000000,  0.409015950000000,  0.376350660000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.878840410000000,  0.090984050000000,  0.123649340000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.936995690000000,  0.401722720000000,  0.768918640000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.563004310000000,  0.598277280000000,  0.268918640000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.063004310000000,  0.901722720000000,  0.231081360000000 ]    mass: 78.960000  - symbol: Se # 73    coordinates: [  0.903430130000000,  0.083068340000000,  0.436888120000000 ]    mass: 78.960000  - symbol: Se # 74    coordinates: [  0.448030480000000,  0.250000000000000,  0.895340960000000 ]    mass: 78.960000  - symbol: Se # 75    coordinates: [  0.878840410000000,  0.409015950000000,  0.123649340000000 ]    mass: 78.960000  - symbol: Se # 76    coordinates: [  0.378840410000000,  0.090984050000000,  0.376350660000000 ]    mass: 78.960000  - symbol: Se # 77    coordinates: [  0.436995690000000,  0.401722720000000,  0.731081360000000 ]    mass: 78.960000  - symbol: Se # 78    coordinates: [  0.121159590000000,  0.909015950000000,  0.876350660000000 ]    mass: 78.960000  - symbol: Se # 79    coordinates: [  0.936995690000000,  0.098277280000000,  0.768918640000000 ]    mass: 78.960000  - symbol: Se # 80    coordinates: [  0.503518530000000,  0.750000000000000,  0.469979340000000 ]    mass: 78.960000  - symbol: Se # 81    coordinates: [  0.366359720000000,  0.250000000000000,  0.212462100000000 ]    mass: 78.960000  - symbol: Se # 82    coordinates: [  0.866359720000000,  0.250000000000000,  0.287537900000000 ]    mass: 78.960000  - symbol: Se # 83    coordinates: [  0.121159590000000,  0.590984050000000,  0.876350660000000 ]    mass: 78.960000  - symbol: Se # 84    coordinates: [  0.996481470000000,  0.250000000000000,  0.969979340000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.128060360892538,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.088222003239330,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.048858014248063 ] # c*unit_cell:  lattice:  - [     7.808817600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.335040729999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.467471209999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.725066650000000,  0.931880380000000,  0.056033880000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.774933350000000,  0.431880380000000,  0.556033880000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.664317390000000,  0.015899850000000,  0.824764020000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.664317390000000,  0.484100150000000,  0.824764020000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.852231590000000,  0.891481750000000,  0.717039190000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.277243280000000,  0.250000000000000,  0.630738140000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.274933350000000,  0.431880380000000,  0.943966120000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.382416510000000,  0.037431430000000,  0.557941810000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Ag # 9    coordinates: [  0.147768410000000,  0.108518250000000,  0.282960810000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.117583490000000,  0.537431430000000,  0.057941810000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.164317390000000,  0.015899850000000,  0.675235980000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.382416510000000,  0.462568570000000,  0.557941810000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 13    coordinates: [  0.835682610000000,  0.515899850000000,  0.324764020000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.335682610000000,  0.984100150000000,  0.175235980000000 ]    mass: 107.868200    reduced_to: 14  - symbol: Ag # 15    coordinates: [  0.882416510000000,  0.462568570000000,  0.942058190000000 ]    mass: 107.868200    reduced_to: 15  - symbol: Ag # 16    coordinates: [  0.722756720000000,  0.750000000000000,  0.369261860000000 ]    mass: 107.868200    reduced_to: 16  - symbol: Ag # 17    coordinates: [  0.725066650000000,  0.568119620000000,  0.056033880000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.882416510000000,  0.037431430000000,  0.942058190000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.852231590000000,  0.608518250000000,  0.717039190000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.164317390000000,  0.484100150000000,  0.675235980000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.617583490000000,  0.962568570000000,  0.442058190000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.647768410000000,  0.391481750000000,  0.217039190000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.222756720000000,  0.750000000000000,  0.130738140000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.774933350000000,  0.068119620000000,  0.556033880000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.225066650000000,  0.568119620000000,  0.443966120000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.274933350000000,  0.068119620000000,  0.943966120000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.777243280000000,  0.250000000000000,  0.869261860000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.335682610000000,  0.515899850000000,  0.175235980000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.352231590000000,  0.891481750000000,  0.782960810000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.835682610000000,  0.984100150000000,  0.324764020000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.147768410000000,  0.391481750000000,  0.282960810000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.117583490000000,  0.962568570000000,  0.057941810000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.647768410000000,  0.108518250000000,  0.217039190000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.352231590000000,  0.608518250000000,  0.782960810000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.617583490000000,  0.537431430000000,  0.442058190000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.225066650000000,  0.931880380000000,  0.443966120000000 ]    mass: 107.868200    reduced_to: 36  - symbol: As # 37    coordinates: [  0.288813610000000,  0.250000000000000,  0.794522060000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.235698010000000,  0.250000000000000,  0.103486550000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.711186390000000,  0.750000000000000,  0.205477940000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.772782780000000,  0.250000000000000,  0.055249160000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.764301990000000,  0.750000000000000,  0.896513450000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.211186390000000,  0.750000000000000,  0.294522060000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 43    coordinates: [  0.788813610000000,  0.250000000000000,  0.705477940000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.735698010000000,  0.250000000000000,  0.396513450000000 ]    mass: 74.921600    reduced_to: 44  - symbol: As # 45    coordinates: [  0.272782780000000,  0.250000000000000,  0.444750840000000 ]    mass: 74.921600    reduced_to: 45  - symbol: As # 46    coordinates: [  0.264301990000000,  0.750000000000000,  0.603486550000000 ]    mass: 74.921600    reduced_to: 46  - symbol: As # 47    coordinates: [  0.727217220000000,  0.750000000000000,  0.555249160000000 ]    mass: 74.921600    reduced_to: 47  - symbol: As # 48    coordinates: [  0.227217220000000,  0.750000000000000,  0.944750840000000 ]    mass: 74.921600    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.096569870000000,  0.916931660000000,  0.563111880000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.903430130000000,  0.416931660000000,  0.436888120000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.948030480000000,  0.250000000000000,  0.604659040000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.003518530000000,  0.750000000000000,  0.030020660000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.403430130000000,  0.416931660000000,  0.063111880000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.403430130000000,  0.083068340000000,  0.063111880000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.596569870000000,  0.583068340000000,  0.936888120000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.436995690000000,  0.098277280000000,  0.731081360000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.563004310000000,  0.901722720000000,  0.268918640000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.633640280000000,  0.750000000000000,  0.787537900000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.051969520000000,  0.750000000000000,  0.395340960000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.621159590000000,  0.590984050000000,  0.623649340000000 ]    mass: 78.960000    reduced_to: 60  - symbol: Se # 61    coordinates: [  0.496481470000000,  0.250000000000000,  0.530020660000000 ]    mass: 78.960000    reduced_to: 61  - 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