# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/165897e4-3744-459a-a455-3adebc6b6044/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 Ti(TlSe)4 / P2_1/c (14) / materials id 540940](https://mdr.nims.go.jp/datasets/0d10ec99-96be-4c20-8907-154dc34ad19b)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.390229500000000,     0.000000000000000,     0.098550510000000 ] # a  - [     0.000000000000000,     8.277760480000000,     0.000000000000000 ] # b  - [    -3.827330410000000,     0.000000000000000,    15.109605690000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.894312310000000,  0.292963780000000,  0.861405890000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.105687690000000,  0.792963780000000,  0.638594110000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.105687690000000,  0.707036220000000,  0.138594110000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.894312310000000,  0.207036220000000,  0.361405890000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.304786730000000,  0.106219360000000,  0.873594050000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.695213270000000,  0.606219360000000,  0.626405950000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.695213270000000,  0.893780640000000,  0.126405950000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.304786730000000,  0.393780640000000,  0.373594050000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.099225420000000,  0.673874530000000,  0.889289020000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.900774580000000,  0.173874530000000,  0.610710980000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.900774580000000,  0.326125470000000,  0.110710980000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.099225420000000,  0.826125470000000,  0.389289020000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.465136490000000,  0.493091860000000,  0.872745170000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.534863510000000,  0.993091860000000,  0.627254830000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.534863510000000,  0.506908140000000,  0.127254830000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.465136490000000,  0.006908140000000,  0.372745170000000 ]    mass: 204.383300  - symbol: Ti # 17    coordinates: [  0.295087940000000,  0.112864950000000,  0.123337020000000 ]    mass: 47.867000  - symbol: Ti # 18    coordinates: [  0.704912060000000,  0.612864950000000,  0.376662980000000 ]    mass: 47.867000  - symbol: Ti # 19    coordinates: [  0.704912060000000,  0.887135050000000,  0.876662980000000 ]    mass: 47.867000  - symbol: Ti # 20    coordinates: [  0.295087940000000,  0.387135050000000,  0.623337020000000 ]    mass: 47.867000  - symbol: Se # 21    coordinates: [  0.325382970000000,  0.880888130000000,  0.036677760000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.674617030000000,  0.380888130000000,  0.463322240000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.674617030000000,  0.119111870000000,  0.963322240000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.325382970000000,  0.619111870000000,  0.536677760000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.205577000000000,  0.342957900000000,  0.034125260000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.794423000000000,  0.842957900000000,  0.465874740000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.794423000000000,  0.657042100000000,  0.965874740000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.205577000000000,  0.157042100000000,  0.534125260000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.102064520000000,  0.053754630000000,  0.209026160000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.897935480000000,  0.553754630000000,  0.290973840000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.897935480000000,  0.946245370000000,  0.790973840000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.102064520000000,  0.446245370000000,  0.709026160000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.557507860000000,  0.176047150000000,  0.215759050000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.442492140000000,  0.676047150000000,  0.284240950000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.442492140000000,  0.823952850000000,  0.784240950000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.557507860000000,  0.323952850000000,  0.715759050000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.118832690560863,     0.000000000000000,     0.030100849725464 ] # a*  - [     0.000000000000000,     0.120805621570727,     0.000000000000000 ] # b*  - [    -0.000775071335395,     0.000000000000000,     0.065986734952851 ] # c*unit_cell:  lattice:  - [     8.390229500000000,     0.000000000000000,     0.098550510000000 ] # a  - [     0.000000000000000,     8.277760480000000,     0.000000000000000 ] # b  - [    -3.827330410000000,     0.000000000000000,    15.109605690000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.894312310000000,  0.292963780000000,  0.861405890000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.105687690000000,  0.792963780000000,  0.638594110000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.105687690000000,  0.707036220000000,  0.138594110000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.894312310000000,  0.207036220000000,  0.361405890000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.304786730000000,  0.106219360000000,  0.873594050000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.695213270000000,  0.606219360000000,  0.626405950000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.695213270000000,  0.893780640000000,  0.126405950000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.304786730000000,  0.393780640000000,  0.373594050000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.099225420000000,  0.673874530000000,  0.889289020000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.900774580000000,  0.173874530000000,  0.610710980000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.900774580000000,  0.326125470000000,  0.110710980000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.099225420000000,  0.826125470000000,  0.389289020000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.465136490000000,  0.493091860000000,  0.872745170000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.534863510000000,  0.993091860000000,  0.627254830000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.534863510000000,  0.506908140000000,  0.127254830000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.465136490000000,  0.006908140000000,  0.372745170000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.295087940000000,  0.112864950000000,  0.123337020000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.704912060000000,  0.612864950000000,  0.376662980000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.704912060000000,  0.887135050000000,  0.876662980000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.295087940000000,  0.387135050000000,  0.623337020000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.325382970000000,  0.880888130000000,  0.036677760000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.674617030000000,  0.380888130000000,  0.463322240000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.674617030000000,  0.119111870000000,  0.963322240000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.325382970000000,  0.619111870000000,  0.536677760000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.205577000000000,  0.342957900000000,  0.034125260000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.794423000000000,  0.842957900000000,  0.465874740000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.794423000000000,  0.657042100000000,  0.965874740000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.205577000000000,  0.157042100000000,  0.534125260000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.102064520000000,  0.053754630000000,  0.209026160000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.897935480000000,  0.553754630000000,  0.290973840000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.897935480000000,  0.946245370000000,  0.790973840000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.102064520000000,  0.446245370000000,  0.709026160000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.557507860000000,  0.176047150000000,  0.215759050000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.442492140000000,  0.676047150000000,  0.284240950000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.442492140000000,  0.823952850000000,  0.784240950000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.557507860000000,  0.323952850000000,  0.715759050000000 ]    mass: 78.960000    reduced_to: 36supercell:  lattice:  - [    16.780459000000000,     0.000000000000000,     0.197101020000000 ] # a  - [     0.000000000000000,    16.555520959999999,     0.000000000000000 ] # b  - [    -3.827330410000000,     0.000000000000000,    15.109605690000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.447156155000000,  0.146481890000000,  0.861405890000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.947156155000000,  0.146481890000000,  0.861405890000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.447156155000000,  0.646481890000000,  0.861405890000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.947156155000000,  0.646481890000000,  0.861405890000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.052843845000000,  0.396481890000000,  0.638594110000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.552843845000000,  0.396481890000000,  0.638594110000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 7    coordinates: [  0.052843845000000,  0.896481890000000,  0.638594110000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.552843845000000,  0.896481890000000,  0.638594110000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 9    coordinates: [  0.052843845000000,  0.353518110000000,  0.138594110000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.552843845000000,  0.353518110000000,  0.138594110000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.052843845000000,  0.853518110000000,  0.138594110000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 12    coordinates: [  0.552843845000000,  0.853518110000000,  0.138594110000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.447156155000000,  0.103518110000000,  0.361405890000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.947156155000000,  0.103518110000000,  0.361405890000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.447156155000000,  0.603518110000000,  0.361405890000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.947156155000000,  0.603518110000000,  0.361405890000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 17    coordinates: [  0.152393365000000,  0.053109680000000,  0.873594050000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.652393365000000,  0.053109680000000,  0.873594050000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 19    coordinates: [  0.152393365000000,  0.553109680000000,  0.873594050000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.652393365000000,  0.553109680000000,  0.873594050000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 21    coordinates: [  0.347606635000000,  0.303109680000000,  0.626405950000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.847606635000000,  0.303109680000000,  0.626405950000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 23    coordinates: [  0.347606635000000,  0.803109680000000,  0.626405950000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 24    coordinates: [  0.847606635000000,  0.803109680000000,  0.626405950000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 25    coordinates: [  0.347606635000000,  0.446890320000000,  0.126405950000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.847606635000000,  0.446890320000000,  0.126405950000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 27    coordinates: [  0.347606635000000,  0.946890320000000,  0.126405950000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.847606635000000,  0.946890320000000,  0.126405950000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 29    coordinates: [  0.152393365000000,  0.196890320000000,  0.373594050000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.652393365000000,  0.196890320000000,  0.373594050000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 31    coordinates: [  0.152393365000000,  0.696890320000000,  0.373594050000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.652393365000000,  0.696890320000000,  0.373594050000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 33    coordinates: [  0.049612710000000,  0.336937265000000,  0.889289020000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.549612710000000,  0.336937265000000,  0.889289020000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 35    coordinates: [  0.049612710000000,  0.836937265000000,  0.889289020000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 36    coordinates: [  0.549612710000000,  0.836937265000000,  0.889289020000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 37    coordinates: [  0.450387290000000,  0.086937265000000,  0.610710980000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.950387290000000,  0.086937265000000,  0.610710980000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 39    coordinates: [  0.450387290000000,  0.586937265000000,  0.610710980000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 40    coordinates: [  0.950387290000000,  0.586937265000000,  0.610710980000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 41    coordinates: [  0.450387290000000,  0.163062735000000,  0.110710980000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 42    coordinates: [  0.950387290000000,  0.163062735000000,  0.110710980000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 43    coordinates: [  0.450387290000000,  0.663062735000000,  0.110710980000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 44    coordinates: [  0.950387290000000,  0.663062735000000,  0.110710980000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 45    coordinates: [  0.049612710000000,  0.413062735000000,  0.389289020000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 46    coordinates: [  0.549612710000000,  0.413062735000000,  0.389289020000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 47    coordinates: [  0.049612710000000,  0.913062735000000,  0.389289020000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 48    coordinates: [  0.549612710000000,  0.913062735000000,  0.389289020000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 49    coordinates: [  0.232568245000000,  0.246545930000000,  0.872745170000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 50    coordinates: [  0.732568245000000,  0.246545930000000,  0.872745170000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 51    coordinates: [  0.232568245000000,  0.746545930000000,  0.872745170000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 52    coordinates: [  0.732568245000000,  0.746545930000000,  0.872745170000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 53    coordinates: [  0.267431755000000,  0.496545930000000,  0.627254830000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 54    coordinates: [  0.767431755000000,  0.496545930000000,  0.627254830000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 55    coordinates: [  0.267431755000000,  0.996545930000000,  0.627254830000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 56    coordinates: [  0.767431755000000,  0.996545930000000,  0.627254830000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 57    coordinates: [  0.267431755000000,  0.253454070000000,  0.127254830000000 ]    mass: 204.383300    reduced_to: 57  - 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