# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/045f6bb0-b03e-4391-b9d9-b6aba841c418/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 LaMoN3 / C2/c (15) / materials id 989631](https://mdr.nims.go.jp/datasets/a9776b49-e6e8-46e3-b6b5-33f0e4cd7e37)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.338567505000000,    -4.989435510000000,     0.035333460000000 ] # a  - [     5.338567505000000,     4.989435510000000,     0.035333460000000 ] # b  - [    -1.953158020000000,     0.000000000000000,     5.948422920000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.316899850000000,  0.683100150000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.908125830000000,  0.091874170000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.091874170000000,  0.908125830000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.683100150000000,  0.316899850000000,  0.750000000000000 ]    mass: 138.905470  - symbol: Mo # 5    coordinates: [  0.201016520000000,  0.381158360000000,  0.744819180000000 ]    mass: 95.960000  - symbol: Mo # 6    coordinates: [  0.798983480000000,  0.618841640000000,  0.255180820000000 ]    mass: 95.960000  - symbol: Mo # 7    coordinates: [  0.381158360000000,  0.201016520000000,  0.244819180000000 ]    mass: 95.960000  - symbol: Mo # 8    coordinates: [  0.618841640000000,  0.798983480000000,  0.755180820000000 ]    mass: 95.960000  - symbol: N  # 9    coordinates: [  0.124325020000000,  0.609204700000000,  0.857535130000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.774041740000000,  0.999018560000000,  0.846865410000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.374116610000000,  0.326797310000000,  0.999372510000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.390795300000000,  0.875674980000000,  0.642464870000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.609204700000000,  0.124325020000000,  0.357535130000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.999018560000000,  0.774041740000000,  0.346865410000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.625883390000000,  0.673202690000000,  0.000627490000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.000981440000000,  0.225958260000000,  0.653134590000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.875674980000000,  0.390795300000000,  0.142464870000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.673202690000000,  0.625883390000000,  0.500627490000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.225958260000000,  0.000981440000000,  0.153134590000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.326797310000000,  0.374116610000000,  0.499372510000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.093454988177765,    -0.100211737179062,     0.030685840957053 ] # a*  - [     0.093454988177765,     0.100211737179062,     0.030685840957053 ] # b*  - [    -0.001110239850458,     0.000000000000000,     0.167747239823351 ] # c*unit_cell:  lattice:  - [    10.677135010000001,     0.000000000000000,     0.070666920000000 ] # a  - [     0.000000000000000,     9.978871020000000,     0.000000000000000 ] # b  - [    -1.953158020000000,     0.000000000000000,     5.948422920000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.683100150000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.091874170000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.908125830000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.316899850000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.500000000000000,  0.183100150000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.500000000000000,  0.591874170000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 7    coordinates: [  0.500000000000000,  0.408125830000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 8    coordinates: [  0.500000000000000,  0.816899850000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Mo # 9    coordinates: [  0.791087440000000,  0.590070920000000,  0.744819180000000 ]    mass: 95.960000    reduced_to: 9  - symbol: Mo # 10    coordinates: [  0.208912560000000,  0.409929080000000,  0.255180820000000 ]    mass: 95.960000    reduced_to: 10  - symbol: Mo # 11    coordinates: [  0.791087440000000,  0.409929080000000,  0.244819180000000 ]    mass: 95.960000    reduced_to: 11  - symbol: Mo # 12    coordinates: [  0.208912560000000,  0.590070920000000,  0.755180820000000 ]    mass: 95.960000    reduced_to: 12  - symbol: Mo # 13    coordinates: [  0.291087440000000,  0.090070920000000,  0.744819180000000 ]    mass: 95.960000    reduced_to: 9  - symbol: Mo # 14    coordinates: [  0.708912560000000,  0.909929080000000,  0.255180820000000 ]    mass: 95.960000    reduced_to: 10  - symbol: Mo # 15    coordinates: [  0.291087440000000,  0.909929080000000,  0.244819180000000 ]    mass: 95.960000    reduced_to: 11  - symbol: Mo # 16    coordinates: [  0.708912560000000,  0.090070920000000,  0.755180820000000 ]    mass: 95.960000    reduced_to: 12  - symbol: N  # 17    coordinates: [  0.866764860000000,  0.742439840000000,  0.857535130000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.386530150000000,  0.612488410000000,  0.846865410000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.850456960000000,  0.476340350000000,  0.999372510000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.133235140000000,  0.742439840000000,  0.642464870000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.866764860000000,  0.257560160000000,  0.357535130000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.386530150000000,  0.387511590000000,  0.346865410000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.149543040000000,  0.523659650000000,  0.000627490000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.613469850000000,  0.612488410000000,  0.653134590000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 25    coordinates: [  0.133235140000000,  0.257560160000000,  0.142464870000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.149543040000000,  0.476340350000000,  0.500627490000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.613469850000000,  0.387511590000000,  0.153134590000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.850456960000000,  0.523659650000000,  0.499372510000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.366764860000000,  0.242439840000000,  0.857535130000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 30    coordinates: [  0.886530150000000,  0.112488410000000,  0.846865410000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.350456960000000,  0.976340350000000,  0.999372510000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 32    coordinates: [  0.633235140000000,  0.242439840000000,  0.642464870000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 33    coordinates: [  0.366764860000000,  0.757560160000000,  0.357535130000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 34    coordinates: [  0.886530150000000,  0.887511590000000,  0.346865410000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 35    coordinates: [  0.649543040000000,  0.023659650000000,  0.000627490000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 36    coordinates: [  0.113469850000000,  0.112488410000000,  0.653134590000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 37    coordinates: [  0.633235140000000,  0.757560160000000,  0.142464870000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.649543040000000,  0.976340350000000,  0.500627490000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 39    coordinates: [  0.113469850000000,  0.887511590000000,  0.153134590000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 40    coordinates: [  0.350456960000000,  0.023659650000000,  0.499372510000000 ]    mass: 14.006700    reduced_to: 28supercell:  lattice:  - [    10.677135010000001,     0.000000000000000,     0.070666920000000 ] # a  - [     0.000000000000000,     9.978871020000000,     0.000000000000000 ] # b  - [    -3.906316040000000,     0.000000000000000,    11.896845839999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.683100150000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.683100150000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.000000000000000,  0.091874170000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.091874170000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.000000000000000,  0.908125830000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.000000000000000,  0.908125830000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.000000000000000,  0.316899850000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.000000000000000,  0.316899850000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.500000000000000,  0.183100150000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.500000000000000,  0.183100150000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.500000000000000,  0.591874170000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 12    coordinates: [  0.500000000000000,  0.591874170000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 13    coordinates: [  0.500000000000000,  0.408125830000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.500000000000000,  0.408125830000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.500000000000000,  0.816899850000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 16    coordinates: [  0.500000000000000,  0.816899850000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: Mo # 17    coordinates: [  0.791087440000000,  0.590070920000000,  0.372409590000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 18    coordinates: [  0.791087440000000,  0.590070920000000,  0.872409590000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 19    coordinates: [  0.208912560000000,  0.409929080000000,  0.127590410000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 20    coordinates: [  0.208912560000000,  0.409929080000000,  0.627590410000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 21    coordinates: [  0.791087440000000,  0.409929080000000,  0.122409590000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 22    coordinates: [  0.791087440000000,  0.409929080000000,  0.622409590000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 23    coordinates: [  0.208912560000000,  0.590070920000000,  0.377590410000000 ]    mass: 95.960000    reduced_to: 23  - symbol: Mo # 24    coordinates: [  0.208912560000000,  0.590070920000000,  0.877590410000000 ]    mass: 95.960000    reduced_to: 23  - symbol: Mo # 25    coordinates: [  0.291087440000000,  0.090070920000000,  0.372409590000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 26    coordinates: [  0.291087440000000,  0.090070920000000,  0.872409590000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 27    coordinates: [  0.708912560000000,  0.909929080000000,  0.127590410000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 28    coordinates: [  0.708912560000000,  0.909929080000000,  0.627590410000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 29    coordinates: [  0.291087440000000,  0.909929080000000,  0.122409590000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 30    coordinates: [  0.291087440000000,  0.909929080000000,  0.622409590000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 31    coordinates: [  0.708912560000000,  0.090070920000000,  0.377590410000000 ]    mass: 95.960000    reduced_to: 23  - symbol: Mo # 32    coordinates: [  0.708912560000000,  0.090070920000000,  0.877590410000000 ]    mass: 95.960000    reduced_to: 23  - symbol: N  # 33    coordinates: [  0.866764860000000,  0.742439840000000,  0.428767565000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.866764860000000,  0.742439840000000,  0.928767565000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.386530150000000,  0.612488410000000,  0.423432705000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.386530150000000,  0.612488410000000,  0.923432705000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.850456960000000,  0.476340350000000,  0.499686255000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.850456960000000,  0.476340350000000,  0.999686255000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.133235140000000,  0.742439840000000,  0.321232435000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.133235140000000,  0.742439840000000,  0.821232435000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.866764860000000,  0.257560160000000,  0.178767565000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.866764860000000,  0.257560160000000,  0.678767565000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.386530150000000,  0.387511590000000,  0.173432705000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.386530150000000,  0.387511590000000,  0.673432705000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.149543040000000,  0.523659650000000,  0.000313745000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.149543040000000,  0.523659650000000,  0.500313745000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 47    coordinates: [  0.613469850000000,  0.612488410000000,  0.326567295000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.613469850000000,  0.612488410000000,  0.826567295000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 49    coordinates: [  0.133235140000000,  0.257560160000000,  0.071232435000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.133235140000000,  0.257560160000000,  0.571232435000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.149543040000000,  0.476340350000000,  0.250313745000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.149543040000000,  0.476340350000000,  0.750313745000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 53    coordinates: [  0.613469850000000,  0.387511590000000,  0.076567295000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.613469850000000,  0.387511590000000,  0.576567295000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 55    coordinates: [  0.850456960000000,  0.523659650000000,  0.249686255000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.850456960000000,  0.523659650000000,  0.749686255000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.366764860000000,  0.242439840000000,  0.428767565000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 58    coordinates: [  0.366764860000000,  0.242439840000000,  0.928767565000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 59    coordinates: [  0.886530150000000,  0.112488410000000,  0.423432705000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 60    coordinates: [  0.886530150000000,  0.112488410000000,  0.923432705000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 61    coordinates: [  0.350456960000000,  0.976340350000000,  0.499686255000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 62    coordinates: [  0.350456960000000,  0.976340350000000,  0.999686255000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 63    coordinates: [  0.633235140000000,  0.242439840000000,  0.321232435000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 64    coordinates: [  0.633235140000000,  0.242439840000000,  0.821232435000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 65    coordinates: [  0.366764860000000,  0.757560160000000,  0.178767565000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 66    coordinates: [  0.366764860000000,  0.757560160000000,  0.678767565000000 ]    mass: 14.006700    reduced_to: 41  - 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