# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb6fe994-1d97-4b45-8168-578295d0e34e/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 La2S3 / I-42d (122) / materials id 32906](https://mdr.nims.go.jp/datasets/567d2fd7-1d3d-49ab-ac8b-8eda3428f9ea)

## 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:  - [    -4.314069820000000,     4.314069820000000,    12.891282394999999 ] # a  - [     4.314069820000000,    -4.314069820000000,    12.891282394999999 ] # b  - [     4.314069820000000,     4.314069820000000,   -12.891282394999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.584492350000000,  0.084492350000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.875000000000000,  0.505160090000000,  0.130160090000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.572428810000000,  0.468194410000000,  0.618982980000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.165507650000000,  0.165507650000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.849211430000000,  0.953445830000000,  0.381017020000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.375000000000000,  0.744839910000000,  0.869839910000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.531805590000000,  0.150788570000000,  0.104234400000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.255160090000000,  0.125000000000000,  0.630160090000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.834492350000000,  0.834492350000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.494839910000000,  0.625000000000000,  0.369839910000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.046554170000000,  0.427571190000000,  0.895765600000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.915507650000000,  0.415507650000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 13    coordinates: [  0.218194410000000,  0.822428810000000,  0.118982980000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.900788570000000,  0.781805590000000,  0.604234400000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.177571190000000,  0.296554170000000,  0.395765600000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.703445830000000,  0.099211430000000,  0.881017020000000 ]    mass: 138.905470  - symbol: S  # 17    coordinates: [  0.678634790000000,  0.784437360000000,  0.254651010000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.893916880000000,  0.141750220000000,  0.900830180000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.856083120000000,  0.256913300000000,  0.747833340000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.240920040000000,  0.993086700000000,  0.099169820000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.509079960000000,  0.108249780000000,  0.252166660000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.071365210000000,  0.826016220000000,  0.605802570000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.529786350000000,  0.423983780000000,  0.745348990000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.220213650000000,  0.465562640000000,  0.394197430000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.347022390000000,  0.432327760000000,  0.247661590000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.567672240000000,  0.815333830000000,  0.914694630000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.534437360000000,  0.928634790000000,  0.754651010000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.900639200000000,  0.652977610000000,  0.085305370000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.173983780000000,  0.779786350000000,  0.245348990000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.184666170000000,  0.099360800000000,  0.752338410000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.743086700000000,  0.490920040000000,  0.599169820000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.891750220000000,  0.143916880000000,  0.400830180000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.006913300000000,  0.106083120000000,  0.247833340000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.215562640000000,  0.470213650000000,  0.894197430000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.576016220000000,  0.321365210000000,  0.105802570000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.182327760000000,  0.597022390000000,  0.747661590000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.849360800000000,  0.434666170000000,  0.252338410000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.858249780000000,  0.759079960000000,  0.752166660000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.402977610000000,  0.150639200000000,  0.585305370000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.565333830000000,  0.817672240000000,  0.414694630000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.115899839562634,     0.038785900787801 ] # a*  - [     0.115899839562634,     0.000000000000000,     0.038785900787801 ] # b*  - [     0.115899839562634,     0.115899839562634,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.628139640000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.628139640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.782564789999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.084492350000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.380160090000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.257374290000000,  0.361608690000000,  0.210820120000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.165507650000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.742625710000000,  0.638391310000000,  0.210820120000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.619839910000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.861608690000000,  0.242625710000000,  0.289179880000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.750000000000000,  0.880160090000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.334492350000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.250000000000000,  0.119839910000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.138391310000000,  0.757374290000000,  0.289179880000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.415507650000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.361608690000000,  0.757374290000000,  0.460820120000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.242625710000000,  0.361608690000000,  0.539179880000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.757374290000000,  0.638391310000000,  0.539179880000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.638391310000000,  0.242625710000000,  0.460820120000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.584492350000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.880160090000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 19    coordinates: [  0.757374290000000,  0.861608690000000,  0.710820120000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.665507650000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 21    coordinates: [  0.242625710000000,  0.138391310000000,  0.710820120000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 22    coordinates: [  0.119839910000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 23    coordinates: [  0.361608690000000,  0.742625710000000,  0.789179880000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 24    coordinates: [  0.250000000000000,  0.380160090000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.834492350000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 26    coordinates: [  0.750000000000000,  0.619839910000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 27    coordinates: [  0.638391310000000,  0.257374290000000,  0.789179880000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.915507650000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 29    coordinates: [  0.861608690000000,  0.257374290000000,  0.960820120000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 30    coordinates: [  0.742625710000000,  0.861608690000000,  0.039179880000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 31    coordinates: [  0.257374290000000,  0.138391310000000,  0.039179880000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 32    coordinates: [  0.138391310000000,  0.742625710000000,  0.960820120000000 ]    mass: 138.905470    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.680226790000000,  0.574424220000000,  0.104210570000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.074331760000000,  0.826498420000000,  0.067418460000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.074331760000000,  0.673501580000000,  0.182581540000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.925668240000000,  0.173501580000000,  0.067418460000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.925668240000000,  0.326498420000000,  0.182581540000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.680226790000000,  0.925575780000000,  0.145789430000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.319773210000000,  0.425575780000000,  0.104210570000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.319773210000000,  0.074424220000000,  0.145789430000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.166483480000000,  0.081178110000000,  0.265844280000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.581178110000000,  0.333516520000000,  0.234155720000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.574424220000000,  0.180226790000000,  0.354210570000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.418821890000000,  0.666483480000000,  0.234155720000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.425575780000000,  0.819773210000000,  0.354210570000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.833516520000000,  0.918821890000000,  0.265844280000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.173501580000000,  0.425668240000000,  0.317418460000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.826498420000000,  0.574331760000000,  0.317418460000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.673501580000000,  0.574331760000000,  0.432581540000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.074424220000000,  0.819773210000000,  0.395789430000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.925575780000000,  0.180226790000000,  0.395789430000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.081178110000000,  0.666483480000000,  0.515844280000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.918821890000000,  0.333516520000000,  0.515844280000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.326498420000000,  0.425668240000000,  0.432581540000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.666483480000000,  0.918821890000000,  0.484155720000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.333516520000000,  0.081178110000000,  0.484155720000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.180226790000000,  0.074424220000000,  0.604210570000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.574331760000000,  0.326498420000000,  0.567418460000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 59    coordinates: [  0.574331760000000,  0.173501580000000,  0.682581540000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 60    coordinates: [  0.425668240000000,  0.673501580000000,  0.567418460000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 61    coordinates: [  0.425668240000000,  0.826498420000000,  0.682581540000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.180226790000000,  0.425575780000000,  0.645789430000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 63    coordinates: [  0.819773210000000,  0.925575780000000,  0.604210570000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 64    coordinates: [  0.819773210000000,  0.574424220000000,  0.645789430000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 65    coordinates: [  0.666483480000000,  0.581178110000000,  0.765844280000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.081178110000000,  0.833516520000000,  0.734155720000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 67    coordinates: [  0.074424220000000,  0.680226790000000,  0.854210570000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 68    coordinates: [  0.918821890000000,  0.166483480000000,  0.734155720000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 69    coordinates: [  0.925575780000000,  0.319773210000000,  0.854210570000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.333516520000000,  0.418821890000000,  0.765844280000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 71    coordinates: [  0.673501580000000,  0.925668240000000,  0.817418460000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 72    coordinates: [  0.326498420000000,  0.074331760000000,  0.817418460000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 73    coordinates: [  0.173501580000000,  0.074331760000000,  0.932581540000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.574424220000000,  0.319773210000000,  0.895789430000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 75    coordinates: [  0.425575780000000,  0.680226790000000,  0.895789430000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 76    coordinates: [  0.581178110000000,  0.166483480000000,  0.015844280000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 77    coordinates: [  0.418821890000000,  0.833516520000000,  0.015844280000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.826498420000000,  0.925668240000000,  0.932581540000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 79    coordinates: [  0.166483480000000,  0.418821890000000,  0.984155720000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.833516520000000,  0.581178110000000,  0.984155720000000 ]    mass: 32.065000    reduced_to: 56supercell:  lattice:  - [     8.628139640000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.628139640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.782564789999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.084492350000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.380160090000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.257374290000000,  0.361608690000000,  0.210820120000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.165507650000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.742625710000000,  0.638391310000000,  0.210820120000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.619839910000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.861608690000000,  0.242625710000000,  0.289179880000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.750000000000000,  0.880160090000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 8  - 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