# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee463174-fd3e-40e5-b88d-2ba7a48aa881/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 Ta3Br7 / Cmce (64) / materials id 29412](https://mdr.nims.go.jp/datasets/4027d33d-8d7c-4d8f-a155-3944bfe11b77)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"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,   1 ]primitive_cell:  lattice:  - [     7.028431015000000,    -6.691598705000000,     0.000000000000000 ] # a  - [     7.028431015000000,     6.691598705000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.500487910000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.610289470000000,  0.889710530000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.889710530000000,  0.610289470000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.389710530000000,  0.110289470000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.110289470000000,  0.389710530000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.641986970000000,  0.106969470000000,  0.485767960000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.858013030000000,  0.393030530000000,  0.985767960000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.393030530000000,  0.858013030000000,  0.014232040000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.106969470000000,  0.641986970000000,  0.514232040000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.358013030000000,  0.893030530000000,  0.514232040000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.141986970000000,  0.606969470000000,  0.014232040000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.606969470000000,  0.141986970000000,  0.985767960000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.893030530000000,  0.358013030000000,  0.485767960000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.860035320000000,  0.139964680000000,  0.230281990000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.639964680000000,  0.360035320000000,  0.730281990000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.360035320000000,  0.639964680000000,  0.269718010000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.139964680000000,  0.860035320000000,  0.769718010000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.255164890000000,  0.255164890000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.244835110000000,  0.244835110000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.744835110000000,  0.744835110000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.755164890000000,  0.755164890000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.219109130000000,  0.030551030000000,  0.252466730000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.280890870000000,  0.469448970000000,  0.752466730000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.469448970000000,  0.280890870000000,  0.247533270000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.030551030000000,  0.219109130000000,  0.747533270000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.780890870000000,  0.969448970000000,  0.747533270000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.719109130000000,  0.530551030000000,  0.247533270000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.530551030000000,  0.719109130000000,  0.752466730000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.969448970000000,  0.780890870000000,  0.252466730000000 ]    mass: 79.904000  - symbol: Ta # 29    coordinates: [  0.876017000000000,  0.123983000000000,  0.588545990000000 ]    mass: 180.947880  - symbol: Ta # 30    coordinates: [  0.623983000000000,  0.376017000000000,  0.088545990000000 ]    mass: 180.947880  - symbol: Ta # 31    coordinates: [  0.376017000000000,  0.623983000000000,  0.911454010000000 ]    mass: 180.947880  - symbol: Ta # 32    coordinates: [  0.123983000000000,  0.876017000000000,  0.411454010000000 ]    mass: 180.947880  - symbol: Ta # 33    coordinates: [  0.838327470000000,  0.952366390000000,  0.391300730000000 ]    mass: 180.947880  - symbol: Ta # 34    coordinates: [  0.661672530000000,  0.547633610000000,  0.891300730000000 ]    mass: 180.947880  - symbol: Ta # 35    coordinates: [  0.547633610000000,  0.661672530000000,  0.108699270000000 ]    mass: 180.947880  - symbol: Ta # 36    coordinates: [  0.952366390000000,  0.838327470000000,  0.608699270000000 ]    mass: 180.947880  - symbol: Ta # 37    coordinates: [  0.161672530000000,  0.047633610000000,  0.608699270000000 ]    mass: 180.947880  - symbol: Ta # 38    coordinates: [  0.338327470000000,  0.452366390000000,  0.108699270000000 ]    mass: 180.947880  - symbol: Ta # 39    coordinates: [  0.452366390000000,  0.338327470000000,  0.891300730000000 ]    mass: 180.947880  - symbol: Ta # 40    coordinates: [  0.047633610000000,  0.161672530000000,  0.391300730000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.071139632577015,    -0.074720559621484,     0.000000000000000 ] # a*  - [     0.071139632577015,     0.074720559621484,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.086952832595082 ] # c*unit_cell:  lattice:  - [    14.056862030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.383197409999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.500487910000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.250000000000000,  0.639710530000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.250000000000000,  0.360289470000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.750000000000000,  0.360289470000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.750000000000000,  0.639710530000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.374478220000000,  0.732491250000000,  0.485767960000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.625521780000000,  0.767508750000000,  0.985767960000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.625521780000000,  0.232491250000000,  0.014232040000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.374478220000000,  0.267508750000000,  0.514232040000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.625521780000000,  0.267508750000000,  0.514232040000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.374478220000000,  0.232491250000000,  0.014232040000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.374478220000000,  0.767508750000000,  0.985767960000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.625521780000000,  0.732491250000000,  0.485767960000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.500000000000000,  0.639964680000000,  0.230281990000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.500000000000000,  0.860035320000000,  0.730281990000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.500000000000000,  0.139964680000000,  0.269718010000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.360035320000000,  0.769718010000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.755164890000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.744835110000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.244835110000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.255164890000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.624830080000000,  0.405720950000000,  0.252466730000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.875169920000000,  0.594279050000000,  0.752466730000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.875169920000000,  0.405720950000000,  0.247533270000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.624830080000000,  0.594279050000000,  0.747533270000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.375169920000000,  0.594279050000000,  0.747533270000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.124830080000000,  0.405720950000000,  0.247533270000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.124830080000000,  0.594279050000000,  0.752466730000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.375169920000000,  0.405720950000000,  0.252466730000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.750000000000000,  0.139710530000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 30    coordinates: [  0.750000000000000,  0.860289470000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 31    coordinates: [  0.250000000000000,  0.860289470000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 32    coordinates: [  0.250000000000000,  0.139710530000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 33    coordinates: [  0.874478220000000,  0.232491250000000,  0.485767960000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 34    coordinates: [  0.125521780000000,  0.267508750000000,  0.985767960000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 35    coordinates: [  0.125521780000000,  0.732491250000000,  0.014232040000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 36    coordinates: [  0.874478220000000,  0.767508750000000,  0.514232040000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 37    coordinates: [  0.125521780000000,  0.767508750000000,  0.514232040000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 38    coordinates: [  0.874478220000000,  0.732491250000000,  0.014232040000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 39    coordinates: [  0.874478220000000,  0.267508750000000,  0.985767960000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 40    coordinates: [  0.125521780000000,  0.232491250000000,  0.485767960000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 41    coordinates: [  0.000000000000000,  0.139964680000000,  0.230281990000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 42    coordinates: [  0.000000000000000,  0.360035320000000,  0.730281990000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 43    coordinates: [  0.000000000000000,  0.639964680000000,  0.269718010000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 44    coordinates: [  0.000000000000000,  0.860035320000000,  0.769718010000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 45    coordinates: [  0.255164890000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 46    coordinates: [  0.244835110000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 47    coordinates: [  0.744835110000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 48    coordinates: [  0.755164890000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 49    coordinates: [  0.124830080000000,  0.905720950000000,  0.252466730000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 50    coordinates: [  0.375169920000000,  0.094279050000000,  0.752466730000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 51    coordinates: [  0.375169920000000,  0.905720950000000,  0.247533270000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 52    coordinates: [  0.124830080000000,  0.094279050000000,  0.747533270000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 53    coordinates: [  0.875169920000000,  0.094279050000000,  0.747533270000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 54    coordinates: [  0.624830080000000,  0.905720950000000,  0.247533270000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 55    coordinates: [  0.624830080000000,  0.094279050000000,  0.752466730000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 56    coordinates: [  0.875169920000000,  0.905720950000000,  0.252466730000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Ta # 57    coordinates: [  0.500000000000000,  0.623983000000000,  0.588545990000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.500000000000000,  0.876017000000000,  0.088545990000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.500000000000000,  0.123983000000000,  0.911454010000000 ]    mass: 180.947880    reduced_to: 59  - symbol: Ta # 60    coordinates: [  0.500000000000000,  0.376017000000000,  0.411454010000000 ]    mass: 180.947880    reduced_to: 60  - symbol: Ta # 61    coordinates: [  0.395346930000000,  0.557019460000000,  0.391300730000000 ]    mass: 180.947880    reduced_to: 61  - symbol: Ta # 62    coordinates: [  0.104653070000000,  0.442980540000000,  0.891300730000000 ]    mass: 180.947880    reduced_to: 62  - symbol: Ta # 63    coordinates: [  0.104653070000000,  0.557019460000000,  0.108699270000000 ]    mass: 180.947880    reduced_to: 63  - symbol: Ta # 64    coordinates: [  0.395346930000000,  0.442980540000000,  0.608699270000000 ]    mass: 180.947880    reduced_to: 64  - symbol: Ta # 65    coordinates: [  0.604653070000000,  0.442980540000000,  0.608699270000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 66    coordinates: [  0.895346930000000,  0.557019460000000,  0.108699270000000 ]    mass: 180.947880    reduced_to: 66  - symbol: Ta # 67    coordinates: [  0.895346930000000,  0.442980540000000,  0.891300730000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 68    coordinates: [  0.604653070000000,  0.557019460000000,  0.391300730000000 ]    mass: 180.947880    reduced_to: 68  - symbol: Ta # 69    coordinates: [  0.000000000000000,  0.123983000000000,  0.588545990000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 70    coordinates: [  0.000000000000000,  0.376017000000000,  0.088545990000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 71    coordinates: [  0.000000000000000,  0.623983000000000,  0.911454010000000 ]    mass: 180.947880    reduced_to: 59  - symbol: Ta # 72    coordinates: [  0.000000000000000,  0.876017000000000,  0.411454010000000 ]    mass: 180.947880    reduced_to: 60  - symbol: Ta # 73    coordinates: [  0.895346930000000,  0.057019460000000,  0.391300730000000 ]    mass: 180.947880    reduced_to: 61  - symbol: Ta # 74    coordinates: [  0.604653070000000,  0.942980540000000,  0.891300730000000 ]    mass: 180.947880    reduced_to: 62  - symbol: Ta # 75    coordinates: [  0.604653070000000,  0.057019460000000,  0.108699270000000 ]    mass: 180.947880    reduced_to: 63  - symbol: Ta # 76    coordinates: [  0.895346930000000,  0.942980540000000,  0.608699270000000 ]    mass: 180.947880    reduced_to: 64  - symbol: Ta # 77    coordinates: [  0.104653070000000,  0.942980540000000,  0.608699270000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 78    coordinates: [  0.395346930000000,  0.057019460000000,  0.108699270000000 ]    mass: 180.947880    reduced_to: 66  - symbol: Ta # 79    coordinates: [  0.395346930000000,  0.942980540000000,  0.891300730000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 80    coordinates: [  0.104653070000000,  0.057019460000000,  0.391300730000000 ]    mass: 180.947880    reduced_to: 68supercell:  lattice:  - [    14.056862030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.383197409999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.500487910000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.250000000000000,  0.639710530000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.250000000000000,  0.360289470000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.750000000000000,  0.360289470000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.750000000000000,  0.639710530000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.374478220000000,  0.732491250000000,  0.485767960000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.625521780000000,  0.767508750000000,  0.985767960000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.625521780000000,  0.232491250000000,  0.014232040000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.374478220000000,  0.267508750000000,  0.514232040000000 ]    mass: 79.904000    reduced_to: 8  - 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