# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35b6db3a-0935-4a89-af51-5ac0718d7a1e/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 Re6Te7Se8 / Pbca (61) / materials id 667286](https://mdr.nims.go.jp/datasets/612f7fc7-a973-4f04-8b4e-5e05b81e9cda)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.600615280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.038608370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.646533500000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.509648140000000,  0.448983680000000,  0.864347500000000 ]    mass: 186.207000  - symbol: Re # 2    coordinates: [  0.990351860000000,  0.948983680000000,  0.864347500000000 ]    mass: 186.207000  - symbol: Re # 3    coordinates: [  0.439735860000000,  0.386941200000000,  0.047821090000000 ]    mass: 186.207000  - symbol: Re # 4    coordinates: [  0.134182990000000,  0.452291540000000,  0.468919740000000 ]    mass: 186.207000  - symbol: Re # 5    coordinates: [  0.990351860000000,  0.551016320000000,  0.364347500000000 ]    mass: 186.207000  - symbol: Re # 6    coordinates: [  0.490351860000000,  0.551016320000000,  0.135652500000000 ]    mass: 186.207000  - symbol: Re # 7    coordinates: [  0.509648140000000,  0.051016320000000,  0.364347500000000 ]    mass: 186.207000  - symbol: Re # 8    coordinates: [  0.865817010000000,  0.547708460000000,  0.531080260000000 ]    mass: 186.207000  - symbol: Re # 9    coordinates: [  0.490351860000000,  0.948983680000000,  0.635652500000000 ]    mass: 186.207000  - symbol: Re # 10    coordinates: [  0.365817010000000,  0.547708460000000,  0.968919740000000 ]    mass: 186.207000  - symbol: Re # 11    coordinates: [  0.009648140000000,  0.448983680000000,  0.635652500000000 ]    mass: 186.207000  - symbol: Re # 12    coordinates: [  0.060264140000000,  0.613058800000000,  0.547821090000000 ]    mass: 186.207000  - symbol: Re # 13    coordinates: [  0.134182990000000,  0.047708460000000,  0.968919740000000 ]    mass: 186.207000  - symbol: Re # 14    coordinates: [  0.939735860000000,  0.113058800000000,  0.952178910000000 ]    mass: 186.207000  - symbol: Re # 15    coordinates: [  0.560264140000000,  0.886941200000000,  0.452178910000000 ]    mass: 186.207000  - symbol: Re # 16    coordinates: [  0.939735860000000,  0.386941200000000,  0.452178910000000 ]    mass: 186.207000  - symbol: Re # 17    coordinates: [  0.060264140000000,  0.886941200000000,  0.047821090000000 ]    mass: 186.207000  - symbol: Re # 18    coordinates: [  0.009648140000000,  0.051016320000000,  0.135652500000000 ]    mass: 186.207000  - symbol: Re # 19    coordinates: [  0.365817010000000,  0.952291540000000,  0.468919740000000 ]    mass: 186.207000  - symbol: Re # 20    coordinates: [  0.634182990000000,  0.452291540000000,  0.031080260000000 ]    mass: 186.207000  - symbol: Re # 21    coordinates: [  0.560264140000000,  0.613058800000000,  0.952178910000000 ]    mass: 186.207000  - symbol: Re # 22    coordinates: [  0.634182990000000,  0.047708460000000,  0.531080260000000 ]    mass: 186.207000  - symbol: Re # 23    coordinates: [  0.439735860000000,  0.113058800000000,  0.547821090000000 ]    mass: 186.207000  - symbol: Re # 24    coordinates: [  0.865817010000000,  0.952291540000000,  0.031080260000000 ]    mass: 186.207000  - symbol: Te # 25    coordinates: [  0.674098570000000,  0.623446910000000,  0.582246750000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.174098570000000,  0.876553090000000,  0.417753250000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.548620520000000,  0.367292040000000,  0.674678400000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.951379480000000,  0.867292040000000,  0.674678400000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.644792820000000,  0.780115690000000,  0.885310770000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.674098570000000,  0.876553090000000,  0.082246750000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.355207180000000,  0.280115690000000,  0.614689230000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.644792820000000,  0.719884310000000,  0.385310770000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.451379480000000,  0.867292040000000,  0.825321600000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.825901430000000,  0.376553090000000,  0.082246750000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.825901430000000,  0.123446910000000,  0.582246750000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.451379480000000,  0.632707960000000,  0.325321600000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.855207180000000,  0.219884310000000,  0.385310770000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.048620520000000,  0.367292040000000,  0.825321600000000 ]    mass: 127.600000  - symbol: Te # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 42    coordinates: [  0.144792820000000,  0.719884310000000,  0.114689230000000 ]    mass: 127.600000  - symbol: Te # 43    coordinates: [  0.325901430000000,  0.376553090000000,  0.417753250000000 ]    mass: 127.600000  - symbol: Te # 44    coordinates: [  0.325901430000000,  0.123446910000000,  0.917753250000000 ]    mass: 127.600000  - symbol: Te # 45    coordinates: [  0.048620520000000,  0.132707960000000,  0.325321600000000 ]    mass: 127.600000  - symbol: Te # 46    coordinates: [  0.951379480000000,  0.632707960000000,  0.174678400000000 ]    mass: 127.600000  - symbol: Te # 47    coordinates: [  0.144792820000000,  0.780115690000000,  0.614689230000000 ]    mass: 127.600000  - symbol: Te # 48    coordinates: [  0.855207180000000,  0.280115690000000,  0.885310770000000 ]    mass: 127.600000  - symbol: Te # 49    coordinates: [  0.174098570000000,  0.623446910000000,  0.917753250000000 ]    mass: 127.600000  - symbol: Te # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 51    coordinates: [  0.355207180000000,  0.219884310000000,  0.114689230000000 ]    mass: 127.600000  - symbol: Te # 52    coordinates: [  0.548620520000000,  0.132707960000000,  0.174678400000000 ]    mass: 127.600000  - symbol: Se # 53    coordinates: [  0.322450820000000,  0.111065230000000,  0.385991770000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.420265610000000,  0.703150000000000,  0.053769480000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.177549180000000,  0.888934770000000,  0.885991770000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.579734390000000,  0.296850000000000,  0.946230520000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.822450820000000,  0.111065230000000,  0.114008230000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.439284550000000,  0.603789160000000,  0.793156030000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.322450820000000,  0.388934770000000,  0.885991770000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.696887510000000,  0.515058640000000,  0.853623100000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.303112490000000,  0.484941360000000,  0.146376900000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.196887510000000,  0.984941360000000,  0.146376900000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.060715450000000,  0.396210840000000,  0.293156030000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.079734390000000,  0.203150000000000,  0.053769480000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.677549180000000,  0.888934770000000,  0.614008230000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.939284550000000,  0.603789160000000,  0.706843970000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.060715450000000,  0.103789160000000,  0.793156030000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.920265610000000,  0.796850000000000,  0.946230520000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.560715450000000,  0.396210840000000,  0.206843970000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.677549180000000,  0.611065230000000,  0.114008230000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.939284550000000,  0.896210840000000,  0.206843970000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.696887510000000,  0.984941360000000,  0.353623100000000 ]    mass: 78.960000  - symbol: Se # 73    coordinates: [  0.803112490000000,  0.015058640000000,  0.853623100000000 ]    mass: 78.960000  - symbol: Se # 74    coordinates: [  0.803112490000000,  0.484941360000000,  0.353623100000000 ]    mass: 78.960000  - symbol: Se # 75    coordinates: [  0.920265610000000,  0.703150000000000,  0.446230520000000 ]    mass: 78.960000  - symbol: Se # 76    coordinates: [  0.303112490000000,  0.015058640000000,  0.646376900000000 ]    mass: 78.960000  - symbol: Se # 77    coordinates: [  0.822450820000000,  0.388934770000000,  0.614008230000000 ]    mass: 78.960000  - symbol: Se # 78    coordinates: [  0.079734390000000,  0.296850000000000,  0.553769480000000 ]    mass: 78.960000  - symbol: Se # 79    coordinates: [  0.439284550000000,  0.896210840000000,  0.293156030000000 ]    mass: 78.960000  - symbol: Se # 80    coordinates: [  0.196887510000000,  0.515058640000000,  0.646376900000000 ]    mass: 78.960000  - symbol: Se # 81    coordinates: [  0.560715450000000,  0.103789160000000,  0.706843970000000 ]    mass: 78.960000  - symbol: Se # 82    coordinates: [  0.420265610000000,  0.796850000000000,  0.553769480000000 ]    mass: 78.960000  - symbol: Se # 83    coordinates: [  0.177549180000000,  0.611065230000000,  0.385991770000000 ]    mass: 78.960000  - symbol: Se # 84    coordinates: [  0.579734390000000,  0.203150000000000,  0.446230520000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.079361204018920,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.071232131678875,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079073051915768 ] # c*unit_cell:  lattice:  - [    12.600615280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.038608370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.646533500000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.509648140000000,  0.448983680000000,  0.864347500000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 2    coordinates: [  0.990351860000000,  0.948983680000000,  0.864347500000000 ]    mass: 186.207000    reduced_to: 2  - symbol: Re # 3    coordinates: [  0.439735860000000,  0.386941200000000,  0.047821090000000 ]    mass: 186.207000    reduced_to: 3  - symbol: Re # 4    coordinates: [  0.134182990000000,  0.452291540000000,  0.468919740000000 ]    mass: 186.207000    reduced_to: 4  - symbol: Re # 5    coordinates: [  0.990351860000000,  0.551016320000000,  0.364347500000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 6    coordinates: [  0.490351860000000,  0.551016320000000,  0.135652500000000 ]    mass: 186.207000    reduced_to: 6  - symbol: Re # 7    coordinates: [  0.509648140000000,  0.051016320000000,  0.364347500000000 ]    mass: 186.207000    reduced_to: 7  - symbol: Re # 8    coordinates: [  0.865817010000000,  0.547708460000000,  0.531080260000000 ]    mass: 186.207000    reduced_to: 8  - symbol: Re # 9    coordinates: [  0.490351860000000,  0.948983680000000,  0.635652500000000 ]    mass: 186.207000    reduced_to: 9  - symbol: Re # 10    coordinates: [  0.365817010000000,  0.547708460000000,  0.968919740000000 ]    mass: 186.207000    reduced_to: 10  - symbol: Re # 11    coordinates: [  0.009648140000000,  0.448983680000000,  0.635652500000000 ]    mass: 186.207000    reduced_to: 11  - symbol: Re # 12    coordinates: [  0.060264140000000,  0.613058800000000,  0.547821090000000 ]    mass: 186.207000    reduced_to: 12  - symbol: Re # 13    coordinates: [  0.134182990000000,  0.047708460000000,  0.968919740000000 ]    mass: 186.207000    reduced_to: 13  - symbol: Re # 14    coordinates: [  0.939735860000000,  0.113058800000000,  0.952178910000000 ]    mass: 186.207000    reduced_to: 14  - symbol: Re # 15    coordinates: [  0.560264140000000,  0.886941200000000,  0.452178910000000 ]    mass: 186.207000    reduced_to: 15  - symbol: Re # 16    coordinates: [  0.939735860000000,  0.386941200000000,  0.452178910000000 ]    mass: 186.207000    reduced_to: 16  - symbol: Re # 17    coordinates: [  0.060264140000000,  0.886941200000000,  0.047821090000000 ]    mass: 186.207000    reduced_to: 17  - symbol: Re # 18    coordinates: [  0.009648140000000,  0.051016320000000,  0.135652500000000 ]    mass: 186.207000    reduced_to: 18  - symbol: Re # 19    coordinates: [  0.365817010000000,  0.952291540000000,  0.468919740000000 ]    mass: 186.207000    reduced_to: 19  - symbol: Re # 20    coordinates: [  0.634182990000000,  0.452291540000000,  0.031080260000000 ]    mass: 186.207000    reduced_to: 20  - symbol: Re # 21    coordinates: [  0.560264140000000,  0.613058800000000,  0.952178910000000 ]    mass: 186.207000    reduced_to: 21  - symbol: Re # 22    coordinates: [  0.634182990000000,  0.047708460000000,  0.531080260000000 ]    mass: 186.207000    reduced_to: 22  - symbol: Re # 23    coordinates: [  0.439735860000000,  0.113058800000000,  0.547821090000000 ]    mass: 186.207000    reduced_to: 23  - symbol: Re # 24    coordinates: [  0.865817010000000,  0.952291540000000,  0.031080260000000 ]    mass: 186.207000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.674098570000000,  0.623446910000000,  0.582246750000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.174098570000000,  0.876553090000000,  0.417753250000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.548620520000000,  0.367292040000000,  0.674678400000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.951379480000000,  0.867292040000000,  0.674678400000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.644792820000000,  0.780115690000000,  0.885310770000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.674098570000000,  0.876553090000000,  0.082246750000000 ]    mass: 127.600000    reduced_to: 32  - symbol: Te # 33    coordinates: [  0.355207180000000,  0.280115690000000,  0.614689230000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.644792820000000,  0.719884310000000,  0.385310770000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.451379480000000,  0.867292040000000,  0.825321600000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.825901430000000,  0.376553090000000,  0.082246750000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.825901430000000,  0.123446910000000,  0.582246750000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.451379480000000,  0.632707960000000,  0.325321600000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.855207180000000,  0.219884310000000,  0.385310770000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.048620520000000,  0.367292040000000,  0.825321600000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.144792820000000,  0.719884310000000,  0.114689230000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 43    coordinates: [  0.325901430000000,  0.376553090000000,  0.417753250000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.325901430000000,  0.123446910000000,  0.917753250000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 45    coordinates: [  0.048620520000000,  0.132707960000000,  0.325321600000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.951379480000000,  0.632707960000000,  0.174678400000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 47    coordinates: [  0.144792820000000,  0.780115690000000,  0.614689230000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 48    coordinates: [  0.855207180000000,  0.280115690000000,  0.885310770000000 ]    mass: 127.600000    reduced_to: 48  - symbol: Te # 49    coordinates: [  0.174098570000000,  0.623446910000000,  0.917753250000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 50  - symbol: Te # 51    coordinates: [  0.355207180000000,  0.219884310000000,  0.114689230000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 52    coordinates: [  0.548620520000000,  0.132707960000000,  0.174678400000000 ]    mass: 127.600000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.322450820000000,  0.111065230000000,  0.385991770000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.420265610000000,  0.703150000000000,  0.053769480000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.177549180000000,  0.888934770000000,  0.885991770000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.579734390000000,  0.296850000000000,  0.946230520000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.822450820000000,  0.111065230000000,  0.114008230000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.439284550000000,  0.603789160000000,  0.793156030000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.322450820000000,  0.388934770000000,  0.885991770000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.696887510000000,  0.515058640000000,  0.853623100000000 ]    mass: 78.960000    reduced_to: 60  - symbol: Se # 61    coordinates: [  0.303112490000000,  0.484941360000000,  0.146376900000000 ]    mass: 78.960000    reduced_to: 61  - 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