# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2ba3702-e64c-4a44-a20d-c85f4ad58f17/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 KMo3Br7 / Pnnn (48) / materials id 531064](https://mdr.nims.go.jp/datasets/b761a96d-ae95-459d-af86-7142f86fb1d5)

## 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: "Pnnn"  number: 48  Hall_symbol: "P 2 2 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.743758079999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.983930000000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.955245320000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.555729790000000,  0.863253940000000,  0.703277790000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.444270210000000,  0.136746060000000,  0.703277790000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.952214150000000,  0.154125140000000,  0.676062250000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.047785850000000,  0.845874860000000,  0.676062250000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.175242020000000,  0.543917630000000,  0.649288010000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.824757980000000,  0.456082370000000,  0.649288010000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.197585890000000,  0.057280200000000,  0.643049720000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.802414110000000,  0.942719800000000,  0.643049720000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.383886530000000,  0.377511050000000,  0.616355380000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.616113470000000,  0.622488950000000,  0.616355380000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.862035630000000,  0.704483510000000,  0.556842930000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.137964370000000,  0.295516490000000,  0.556842930000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.653212710000000,  0.169320380000000,  0.544205970000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.346787290000000,  0.830679620000000,  0.544205970000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.346787290000000,  0.169320380000000,  0.455794030000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.653212710000000,  0.830679620000000,  0.455794030000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.137964370000000,  0.704483510000000,  0.443157070000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.862035630000000,  0.295516490000000,  0.443157070000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.383886530000000,  0.622488950000000,  0.383644620000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.616113470000000,  0.377511050000000,  0.383644620000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.802414110000000,  0.057280200000000,  0.356950280000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.197585890000000,  0.942719800000000,  0.356950280000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.824757980000000,  0.543917630000000,  0.350711990000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.175242020000000,  0.456082370000000,  0.350711990000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.047785850000000,  0.154125140000000,  0.323937750000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.952214150000000,  0.845874860000000,  0.323937750000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.444270210000000,  0.863253940000000,  0.296722210000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.555729790000000,  0.136746060000000,  0.296722210000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.944270210000000,  0.363253940000000,  0.203277790000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.055729790000000,  0.636746060000000,  0.203277790000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.547785850000000,  0.654125140000000,  0.176062250000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.452214150000000,  0.345874860000000,  0.176062250000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.324757980000000,  0.043917630000000,  0.149288010000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.675242020000000,  0.956082370000000,  0.149288010000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.302414110000000,  0.557280200000000,  0.143049720000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.697585890000000,  0.442719800000000,  0.143049720000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.883886530000000,  0.122488950000000,  0.116355380000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.116113470000000,  0.877511050000000,  0.116355380000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.637964370000000,  0.204483510000000,  0.056842930000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.362035630000000,  0.795516490000000,  0.056842930000000 ]    mass: 79.904000  - symbol: Br # 41    coordinates: [  0.846787290000000,  0.669320380000000,  0.044205970000000 ]    mass: 79.904000  - symbol: Br # 42    coordinates: [  0.153212710000000,  0.330679620000000,  0.044205970000000 ]    mass: 79.904000  - symbol: Br # 43    coordinates: [  0.153212710000000,  0.669320380000000,  0.955794030000000 ]    mass: 79.904000  - symbol: Br # 44    coordinates: [  0.846787290000000,  0.330679620000000,  0.955794030000000 ]    mass: 79.904000  - symbol: Br # 45    coordinates: [  0.362035630000000,  0.204483510000000,  0.943157070000000 ]    mass: 79.904000  - symbol: Br # 46    coordinates: [  0.637964370000000,  0.795516490000000,  0.943157070000000 ]    mass: 79.904000  - symbol: Br # 47    coordinates: [  0.883886530000000,  0.877511050000000,  0.883644620000000 ]    mass: 79.904000  - symbol: Br # 48    coordinates: [  0.116113470000000,  0.122488950000000,  0.883644620000000 ]    mass: 79.904000  - symbol: Br # 49    coordinates: [  0.697585890000000,  0.557280200000000,  0.856950280000000 ]    mass: 79.904000  - symbol: Br # 50    coordinates: [  0.302414110000000,  0.442719800000000,  0.856950280000000 ]    mass: 79.904000  - symbol: Br # 51    coordinates: [  0.675242020000000,  0.043917630000000,  0.850711990000000 ]    mass: 79.904000  - symbol: Br # 52    coordinates: [  0.324757980000000,  0.956082370000000,  0.850711990000000 ]    mass: 79.904000  - symbol: Br # 53    coordinates: [  0.452214150000000,  0.654125140000000,  0.823937750000000 ]    mass: 79.904000  - symbol: Br # 54    coordinates: [  0.547785850000000,  0.345874860000000,  0.823937750000000 ]    mass: 79.904000  - symbol: Br # 55    coordinates: [  0.055729790000000,  0.363253940000000,  0.796722210000000 ]    mass: 79.904000  - symbol: Br # 56    coordinates: [  0.944270210000000,  0.636746060000000,  0.796722210000000 ]    mass: 79.904000  - symbol: K  # 57    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Mo # 65    coordinates: [  0.125201800000000,  0.208989660000000,  0.720033410000000 ]    mass: 95.960000  - symbol: Mo # 66    coordinates: [  0.874798200000000,  0.791010340000000,  0.720033410000000 ]    mass: 95.960000  - symbol: Mo # 67    coordinates: [  0.219825320000000,  0.371645090000000,  0.706663180000000 ]    mass: 95.960000  - symbol: Mo # 68    coordinates: [  0.780174680000000,  0.628354910000000,  0.706663180000000 ]    mass: 95.960000  - symbol: Mo # 69    coordinates: [  0.291545190000000,  0.216542950000000,  0.628319970000000 ]    mass: 95.960000  - symbol: Mo # 70    coordinates: [  0.708454810000000,  0.783457050000000,  0.628319970000000 ]    mass: 95.960000  - symbol: Mo # 71    coordinates: [  0.291545190000000,  0.783457050000000,  0.371680030000000 ]    mass: 95.960000  - symbol: Mo # 72    coordinates: [  0.708454810000000,  0.216542950000000,  0.371680030000000 ]    mass: 95.960000  - symbol: Mo # 73    coordinates: [  0.219825320000000,  0.628354910000000,  0.293336820000000 ]    mass: 95.960000  - symbol: Mo # 74    coordinates: [  0.780174680000000,  0.371645090000000,  0.293336820000000 ]    mass: 95.960000  - symbol: Mo # 75    coordinates: [  0.874798200000000,  0.208989660000000,  0.279966590000000 ]    mass: 95.960000  - symbol: Mo # 76    coordinates: [  0.125201800000000,  0.791010340000000,  0.279966590000000 ]    mass: 95.960000  - symbol: Mo # 77    coordinates: [  0.374798200000000,  0.708989660000000,  0.220033410000000 ]    mass: 95.960000  - symbol: Mo # 78    coordinates: [  0.625201800000000,  0.291010340000000,  0.220033410000000 ]    mass: 95.960000  - symbol: Mo # 79    coordinates: [  0.719825320000000,  0.128354910000000,  0.206663180000000 ]    mass: 95.960000  - symbol: Mo # 80    coordinates: [  0.280174680000000,  0.871645090000000,  0.206663180000000 ]    mass: 95.960000  - symbol: Mo # 81    coordinates: [  0.791545190000000,  0.283457050000000,  0.128319970000000 ]    mass: 95.960000  - symbol: Mo # 82    coordinates: [  0.208454810000000,  0.716542950000000,  0.128319970000000 ]    mass: 95.960000  - symbol: Mo # 83    coordinates: [  0.791545190000000,  0.716542950000000,  0.871680030000000 ]    mass: 95.960000  - symbol: Mo # 84    coordinates: [  0.208454810000000,  0.283457050000000,  0.871680030000000 ]    mass: 95.960000  - symbol: Mo # 85    coordinates: [  0.280174680000000,  0.128354910000000,  0.793336820000000 ]    mass: 95.960000  - symbol: Mo # 86    coordinates: [  0.719825320000000,  0.871645090000000,  0.793336820000000 ]    mass: 95.960000  - symbol: Mo # 87    coordinates: [  0.625201800000000,  0.708989660000000,  0.779966590000000 ]    mass: 95.960000  - symbol: Mo # 88    coordinates: [  0.374798200000000,  0.291010340000000,  0.779966590000000 ]    mass: 95.960000  reciprocal_lattice: # without 2pi  - [     0.072760302835598,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.071510655445215,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071657643923095 ] # c*unit_cell:  lattice:  - [    13.743758079999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.983930000000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.955245320000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.555729790000000,  0.863253940000000,  0.703277790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.444270210000000,  0.136746060000000,  0.703277790000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.952214150000000,  0.154125140000000,  0.676062250000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.047785850000000,  0.845874860000000,  0.676062250000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.175242020000000,  0.543917630000000,  0.649288010000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.824757980000000,  0.456082370000000,  0.649288010000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.197585890000000,  0.057280200000000,  0.643049720000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.802414110000000,  0.942719800000000,  0.643049720000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.383886530000000,  0.377511050000000,  0.616355380000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.616113470000000,  0.622488950000000,  0.616355380000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.862035630000000,  0.704483510000000,  0.556842930000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.137964370000000,  0.295516490000000,  0.556842930000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.653212710000000,  0.169320380000000,  0.544205970000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.346787290000000,  0.830679620000000,  0.544205970000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.346787290000000,  0.169320380000000,  0.455794030000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.653212710000000,  0.830679620000000,  0.455794030000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.137964370000000,  0.704483510000000,  0.443157070000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.862035630000000,  0.295516490000000,  0.443157070000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.383886530000000,  0.622488950000000,  0.383644620000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.616113470000000,  0.377511050000000,  0.383644620000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.802414110000000,  0.057280200000000,  0.356950280000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.197585890000000,  0.942719800000000,  0.356950280000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.824757980000000,  0.543917630000000,  0.350711990000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.175242020000000,  0.456082370000000,  0.350711990000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.047785850000000,  0.154125140000000,  0.323937750000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.952214150000000,  0.845874860000000,  0.323937750000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.444270210000000,  0.863253940000000,  0.296722210000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.555729790000000,  0.136746060000000,  0.296722210000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.944270210000000,  0.363253940000000,  0.203277790000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.055729790000000,  0.636746060000000,  0.203277790000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.547785850000000,  0.654125140000000,  0.176062250000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.452214150000000,  0.345874860000000,  0.176062250000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.324757980000000,  0.043917630000000,  0.149288010000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.675242020000000,  0.956082370000000,  0.149288010000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.302414110000000,  0.557280200000000,  0.143049720000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.697585890000000,  0.442719800000000,  0.143049720000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.883886530000000,  0.122488950000000,  0.116355380000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.116113470000000,  0.877511050000000,  0.116355380000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.637964370000000,  0.204483510000000,  0.056842930000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.362035630000000,  0.795516490000000,  0.056842930000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.846787290000000,  0.669320380000000,  0.044205970000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.153212710000000,  0.330679620000000,  0.044205970000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.153212710000000,  0.669320380000000,  0.955794030000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.846787290000000,  0.330679620000000,  0.955794030000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.362035630000000,  0.204483510000000,  0.943157070000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.637964370000000,  0.795516490000000,  0.943157070000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.883886530000000,  0.877511050000000,  0.883644620000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.116113470000000,  0.122488950000000,  0.883644620000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Br # 49    coordinates: [  0.697585890000000,  0.557280200000000,  0.856950280000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.302414110000000,  0.442719800000000,  0.856950280000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 51    coordinates: [  0.675242020000000,  0.043917630000000,  0.850711990000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.324757980000000,  0.956082370000000,  0.850711990000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 53    coordinates: [  0.452214150000000,  0.654125140000000,  0.823937750000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.547785850000000,  0.345874860000000,  0.823937750000000 ]    mass: 79.904000    reduced_to: 54  - symbol: Br # 55    coordinates: [  0.055729790000000,  0.363253940000000,  0.796722210000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.944270210000000,  0.636746060000000,  0.796722210000000 ]    mass: 79.904000    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 64  - symbol: Mo # 65    coordinates: [  0.125201800000000,  0.208989660000000,  0.720033410000000 ]    mass: 95.960000    reduced_to: 65  - 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