# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e20725c-9ac9-4904-b942-f09b6a23338d/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 Nd2Se3 / I-42d (122) / materials id 32688](https://mdr.nims.go.jp/datasets/4b6c9846-a07c-43d5-8e64-a4d3e6d1232b)

## 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: "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,   1 ]primitive_cell:  lattice:  - [    -4.396500570000000,     4.396500570000000,    13.190748415000000 ] # a  - [     4.396500570000000,    -4.396500570000000,    13.190748415000000 ] # b  - [     4.396500570000000,     4.396500570000000,   -13.190748415000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.407715420000000,  0.283714900000000,  0.611145700000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.672569200000000,  0.796569720000000,  0.388854300000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.083142970000000,  0.583142970000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.375000000000000,  0.006403390000000,  0.131403390000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.666857030000000,  0.666857030000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.077430800000000,  0.966285100000000,  0.624000520000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.875000000000000,  0.243596610000000,  0.868596610000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.342284580000000,  0.453430280000000,  0.375999480000000 ]    mass: 144.242000  - symbol: Nd # 9    coordinates: [  0.033714900000000,  0.657715420000000,  0.111145700000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.333142970000000,  0.333142970000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.756403390000000,  0.625000000000000,  0.631403390000000 ]    mass: 144.242000  - symbol: Nd # 12    coordinates: [  0.993596610000000,  0.125000000000000,  0.368596610000000 ]    mass: 144.242000  - symbol: Nd # 13    coordinates: [  0.546569720000000,  0.922569200000000,  0.888854300000000 ]    mass: 144.242000  - symbol: Nd # 14    coordinates: [  0.416857030000000,  0.916857030000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 15    coordinates: [  0.716285100000000,  0.327430800000000,  0.124000520000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.203430280000000,  0.592284580000000,  0.875999480000000 ]    mass: 144.242000  - symbol: Se # 17    coordinates: [  0.177387640000000,  0.280753820000000,  0.252687800000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.394866940000000,  0.642706400000000,  0.902500980000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.355133060000000,  0.757634040000000,  0.747839460000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.740205420000000,  0.492365960000000,  0.097499020000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.009794580000000,  0.607293600000000,  0.252160540000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.572612360000000,  0.325300160000000,  0.603366180000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.028066020000000,  0.924699840000000,  0.747312200000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.721933980000000,  0.969246180000000,  0.396633820000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.845716630000000,  0.937787140000000,  0.252886130000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.062212860000000,  0.315098990000000,  0.907929490000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.030753820000000,  0.427387640000000,  0.752687800000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.407169500000000,  0.154283370000000,  0.092070510000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.674699840000000,  0.278066020000000,  0.247312200000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.684901010000000,  0.592830500000000,  0.747113870000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.242365960000000,  0.990205420000000,  0.597499020000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.392706400000000,  0.644866940000000,  0.402500980000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.507634040000000,  0.605133060000000,  0.247839460000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.719246180000000,  0.971933980000000,  0.896633820000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.687787140000000,  0.095716630000000,  0.752886130000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.075300160000000,  0.822612360000000,  0.103366180000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.342830500000000,  0.934901010000000,  0.247113870000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.904283370000000,  0.657169500000000,  0.592070510000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.357293600000000,  0.259794580000000,  0.752160540000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.065098990000000,  0.312212860000000,  0.407929490000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.113726813414242,     0.037905354894906 ] # a*  - [     0.113726813414242,     0.000000000000000,     0.037905354894906 ] # b*  - [     0.113726813414242,     0.113726813414242,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.793001139999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.793001139999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.381496830000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.743572590000000,  0.867573110000000,  0.540142310000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.256427410000000,  0.132426890000000,  0.540142310000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.083142970000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.881403390000000,  0.250000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.166857030000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.756427410000000,  0.867573110000000,  0.209857690000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.118596610000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.243572590000000,  0.132426890000000,  0.209857690000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.367573110000000,  0.743572590000000,  0.290142310000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.333142970000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.250000000000000,  0.381403390000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.750000000000000,  0.618596610000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.632426890000000,  0.256427410000000,  0.290142310000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.416857030000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.867573110000000,  0.256427410000000,  0.459857690000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.132426890000000,  0.743572590000000,  0.459857690000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Nd # 17    coordinates: [  0.243572590000000,  0.367573110000000,  0.040142310000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 18    coordinates: [  0.756427410000000,  0.632426890000000,  0.040142310000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.583142970000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 20    coordinates: [  0.381403390000000,  0.750000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.666857030000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 22    coordinates: [  0.256427410000000,  0.367573110000000,  0.709857690000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 23    coordinates: [  0.618596610000000,  0.250000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 24    coordinates: [  0.743572590000000,  0.632426890000000,  0.709857690000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 25    coordinates: [  0.867573110000000,  0.243572590000000,  0.790142310000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.833142970000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 27    coordinates: [  0.750000000000000,  0.881403390000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 28    coordinates: [  0.250000000000000,  0.118596610000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 29    coordinates: [  0.132426890000000,  0.756427410000000,  0.790142310000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.916857030000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 31    coordinates: [  0.367573110000000,  0.756427410000000,  0.959857690000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 32    coordinates: [  0.632426890000000,  0.243572590000000,  0.959857690000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.178026990000000,  0.074660810000000,  0.102726830000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.575170220000000,  0.327330760000000,  0.067536180000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.575170220000000,  0.172669240000000,  0.182463820000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.424829780000000,  0.672669240000000,  0.067536180000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.424829780000000,  0.827330760000000,  0.182463820000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.178026990000000,  0.425339190000000,  0.147273170000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.821973010000000,  0.925339190000000,  0.102726830000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.821973010000000,  0.574660810000000,  0.147273170000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.672478320000000,  0.580407810000000,  0.265308820000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.080407810000000,  0.827521680000000,  0.234691180000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.074660810000000,  0.678026990000000,  0.352726830000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.919592190000000,  0.172478320000000,  0.234691180000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.925339190000000,  0.321973010000000,  0.352726830000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.327521680000000,  0.419592190000000,  0.265308820000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.672669240000000,  0.924829780000000,  0.317536180000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.327330760000000,  0.075170220000000,  0.317536180000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.172669240000000,  0.075170220000000,  0.432463820000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.574660810000000,  0.321973010000000,  0.397273170000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.580407810000000,  0.172478320000000,  0.515308820000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.425339190000000,  0.678026990000000,  0.397273170000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.419592190000000,  0.827521680000000,  0.515308820000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.172478320000000,  0.419592190000000,  0.484691180000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.827330760000000,  0.924829780000000,  0.432463820000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.827521680000000,  0.580407810000000,  0.484691180000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.678026990000000,  0.574660810000000,  0.602726830000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.075170220000000,  0.827330760000000,  0.567536180000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 59    coordinates: [  0.075170220000000,  0.672669240000000,  0.682463820000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 60    coordinates: [  0.924829780000000,  0.172669240000000,  0.567536180000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 61    coordinates: [  0.924829780000000,  0.327330760000000,  0.682463820000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.678026990000000,  0.925339190000000,  0.647273170000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 63    coordinates: [  0.321973010000000,  0.425339190000000,  0.602726830000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 64    coordinates: [  0.321973010000000,  0.074660810000000,  0.647273170000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 65    coordinates: [  0.172478320000000,  0.080407810000000,  0.765308820000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 66    coordinates: [  0.580407810000000,  0.327521680000000,  0.734691180000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 67    coordinates: [  0.574660810000000,  0.178026990000000,  0.852726830000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 68    coordinates: [  0.419592190000000,  0.672478320000000,  0.734691180000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 69    coordinates: [  0.425339190000000,  0.821973010000000,  0.852726830000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 70    coordinates: [  0.827521680000000,  0.919592190000000,  0.765308820000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 71    coordinates: [  0.172669240000000,  0.424829780000000,  0.817536180000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 72    coordinates: [  0.827330760000000,  0.575170220000000,  0.817536180000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 73    coordinates: [  0.672669240000000,  0.575170220000000,  0.932463820000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 74    coordinates: [  0.074660810000000,  0.821973010000000,  0.897273170000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 75    coordinates: [  0.080407810000000,  0.672478320000000,  0.015308820000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 76    coordinates: [  0.925339190000000,  0.178026990000000,  0.897273170000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 77    coordinates: [  0.919592190000000,  0.327521680000000,  0.015308820000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 78    coordinates: [  0.672478320000000,  0.919592190000000,  0.984691180000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 79    coordinates: [  0.327330760000000,  0.424829780000000,  0.932463820000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 80    coordinates: [  0.327521680000000,  0.080407810000000,  0.984691180000000 ]    mass: 78.960000    reduced_to: 56supercell:  lattice:  - [     8.793001139999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.793001139999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.381496830000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.743572590000000,  0.867573110000000,  0.540142310000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.256427410000000,  0.132426890000000,  0.540142310000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.083142970000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.881403390000000,  0.250000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.166857030000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.756427410000000,  0.867573110000000,  0.209857690000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.118596610000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.243572590000000,  0.132426890000000,  0.209857690000000 ]    mass: 144.242000    reduced_to: 8  - 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