# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce433970-01fb-4020-8221-ed1066be83af/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 Li3SbS3 / R-3 (148) / materials id 755463](https://mdr.nims.go.jp/datasets/dac477ad-3866-4b21-970a-998ff868c22d)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.515901826666670,     2.029906866666665,     6.379425069999993 ] # a  - [    -3.515901823333329,     2.029906866666665,     6.379425069999993 ] # b  - [    -0.000000003333330,    -4.059813733333335,     6.379425069999993 ] # c  points:  - symbol: Li # 1    coordinates: [  0.093574180000000,  0.367157980000001,  0.684106240000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.315893760000000,  0.906425820000002,  0.632842020000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.367157980000000,  0.684106240000001,  0.093574180000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.632842020000000,  0.315893760000002,  0.906425820000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.684106240000000,  0.093574180000001,  0.367157980000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.906425820000000,  0.632842020000002,  0.315893760000000 ]    mass: 6.941000  - symbol: Sb # 7    coordinates: [  0.176426640000000,  0.176426630000001,  0.176426640000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.823573360000000,  0.823573370000002,  0.823573360000000 ]    mass: 121.760000  - symbol: S  # 9    coordinates: [  0.038200770000000,  0.772694870000001,  0.430159180000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.227305130000000,  0.569840820000002,  0.961799230000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.430159180000000,  0.038200770000001,  0.772694870000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.569840820000000,  0.961799230000002,  0.227305130000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.772694870000000,  0.430159180000001,  0.038200770000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.961799230000000,  0.227305130000002,  0.569840820000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.142211024336551,     0.082105573002634,     0.052251312567471 ] # a*  - [    -0.142211024336551,     0.082105573236160,     0.052251312567472 ] # b*  - [    -0.000000000000000,    -0.164211146238795,     0.052251312567471 ] # c*unit_cell:  lattice:  - [     7.031803650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.515901820000000,     6.089720600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.138275210000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.711961380000000,  0.697506560000000,  0.381612800000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.697506560000000,  0.985545180000000,  0.618387200000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.985545180000000,  0.288038620000000,  0.381612800000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.014454820000000,  0.711961380000000,  0.618387200000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.302493440000000,  0.014454820000000,  0.381612800000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.288038620000000,  0.302493440000000,  0.618387200000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.378628050000000,  0.030839890000000,  0.714946130000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.364173230000000,  0.318878510000000,  0.951720540000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.652211840000000,  0.621371950000000,  0.714946130000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.681121490000000,  0.045294720000000,  0.951720540000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.969160110000000,  0.347788160000000,  0.714946130000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.954705280000000,  0.635826770000000,  0.951720540000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.045294720000000,  0.364173230000000,  0.048279460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.030839890000000,  0.652211840000000,  0.285053870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.318878510000000,  0.954705280000000,  0.048279460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.347788160000000,  0.378628050000000,  0.285053870000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.635826770000000,  0.681121490000000,  0.048279460000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.621371950000000,  0.969160110000000,  0.285053870000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Sb # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.509759970000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.490240030000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.843093300000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.823573370000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.176426630000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.156906700000000 ]    mass: 121.760000    reduced_to: 20  - symbol: S  # 25    coordinates: [  0.624515830000000,  0.983525760000000,  0.413684940000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.640990070000000,  0.624515830000000,  0.586315060000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.016474240000000,  0.640990070000000,  0.413684940000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.983525760000000,  0.359009930000000,  0.586315060000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.359009930000000,  0.375484170000000,  0.413684940000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.375484170000000,  0.016474240000000,  0.586315060000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.291182500000000,  0.316859090000000,  0.747018280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.307656740000000,  0.957849160000000,  0.919648390000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 33    coordinates: [  0.683140910000000,  0.974323400000000,  0.747018280000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 34    coordinates: [  0.650192430000000,  0.692343260000000,  0.919648390000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.025676600000000,  0.708817500000000,  0.747018280000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 36    coordinates: [  0.042150840000000,  0.349807570000000,  0.919648390000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.957849160000000,  0.650192430000000,  0.080351610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.974323400000000,  0.291182500000000,  0.252981720000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.349807570000000,  0.307656740000000,  0.080351610000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.316859090000000,  0.025676600000000,  0.252981720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.692343260000000,  0.042150840000000,  0.080351610000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.708817500000000,  0.683140910000000,  0.252981720000000 ]    mass: 32.065000    reduced_to: 30supercell:  lattice:  - [     7.031803650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.515901820000000,     6.089720600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.138275210000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.711961380000000,  0.697506560000000,  0.381612800000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.697506560000000,  0.985545180000000,  0.618387200000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.985545180000000,  0.288038620000000,  0.381612800000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.014454820000000,  0.711961380000000,  0.618387200000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.302493440000000,  0.014454820000000,  0.381612800000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.288038620000000,  0.302493440000000,  0.618387200000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.378628050000000,  0.030839890000000,  0.714946130000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.364173230000000,  0.318878510000000,  0.951720540000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.652211840000000,  0.621371950000000,  0.714946130000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.681121490000000,  0.045294720000000,  0.951720540000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.969160110000000,  0.347788160000000,  0.714946130000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.954705280000000,  0.635826770000000,  0.951720540000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.045294720000000,  0.364173230000000,  0.048279460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.030839890000000,  0.652211840000000,  0.285053870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.318878510000000,  0.954705280000000,  0.048279460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.347788160000000,  0.378628050000000,  0.285053870000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.635826770000000,  0.681121490000000,  0.048279460000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.621371950000000,  0.969160110000000,  0.285053870000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Sb # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.509759970000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.490240030000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.843093300000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.823573370000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.176426630000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.156906700000000 ]    mass: 121.760000    reduced_to: 20  - symbol: S  # 25    coordinates: [  0.624515830000000,  0.983525760000000,  0.413684940000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.640990070000000,  0.624515830000000,  0.586315060000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.016474240000000,  0.640990070000000,  0.413684940000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.983525760000000,  0.359009930000000,  0.586315060000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.359009930000000,  0.375484170000000,  0.413684940000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.375484170000000,  0.016474240000000,  0.586315060000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.291182500000000,  0.316859090000000,  0.747018280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.307656740000000,  0.957849160000000,  0.919648390000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 33    coordinates: [  0.683140910000000,  0.974323400000000,  0.747018280000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 34    coordinates: [  0.650192430000000,  0.692343260000000,  0.919648390000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.025676600000000,  0.708817500000000,  0.747018280000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 36    coordinates: [  0.042150840000000,  0.349807570000000,  0.919648390000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.957849160000000,  0.650192430000000,  0.080351610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.974323400000000,  0.291182500000000,  0.252981720000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.349807570000000,  0.307656740000000,  0.080351610000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.316859090000000,  0.025676600000000,  0.252981720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.692343260000000,  0.042150840000000,  0.080351610000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.708817500000000,  0.683140910000000,  0.252981720000000 ]    mass: 32.065000    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0310531000000000,  0.0027245200000000,  0.0014711000000000 ]  - [   0.0000095900000000, -0.0000497600000000, -0.0001131200000000 ]  - [   0.0002603900000000, -0.0008637200000000,  0.0000098500000000 ]  - [   0.0000548800000000,  0.0000287900000000,  0.0000959800000000 ]  - [   0.0011832500000000,  0.0013919100000000,  0.0001623600000000 ]  - [  -0.0000050100000000, -0.0000033200000000, -0.0001291500000000 ]  - [   0.0000036800000000,  0.0000356700000000, -0.0001283400000000 ]  - [  -0.0000066800000000,  0.0000145300000000, -0.0000686400000000 ]  - [  -0.0000937000000000,  0.0000620300000000, -0.0001368500000000 ]  - [   0.0000085000000000, -0.0000151600000000, -0.0000749200000000 ]  - [   0.0000050800000000, -0.0000029700000000, -0.0001433100000000 ]  - [   0.0000085500000000,  0.0000092300000000, -0.0000623200000000 ]  - [   0.0000030700000000, -0.0000087400000000,  0.0000569100000000 ]  - [   0.0018427900000000, -0.0002662800000000, -0.0020539300000000 ]  - [  -0.0000024400000000,  0.0000039400000000,  0.0000597200000000 ]  - [   0.0002697900000000,  0.0011685300000000,  0.0015790400000000 ]  - [   0.0000174000000000, -0.0000086500000000, -0.0000012900000000 ]  - [   0.0006970400000000, -0.0015117300000000,  0.0020385200000000 ]  - [  -0.0013195700000000, -0.0048423600000000, -0.0005940900000000 ]  - [   0.0097118700000000,  0.0010778500000000, -0.0017804700000000 ]  - [   0.0000601000000000,  0.0000058800000000, -0.0000002000000000 ]  - [  -0.0000657300000000,  0.0000460400000000, -0.0000163000000000 ]  - [   0.0004073400000000, -0.0004697900000000, -0.0003150700000000 ]  - [   0.0002164000000000,  0.0003393500000000, -0.0000807900000000 ]  - [   0.0047272300000000, -0.0048863900000000,  0.0004277800000000 ]  - [  -0.0019076600000000,  0.0013613000000000,  0.0000969800000000 ]  - [   0.0102567500000000, -0.0012193500000000, -0.0000908000000000 ]  - [  -0.0000879100000000,  0.0000517400000000,  0.0002202700000000 ]  - [   0.0035969100000000,  0.0048697700000000, -0.0004787900000000 ]  - [   0.0000762600000000,  0.0007025100000000, -0.0001428100000000 ]  - [  -0.0000118100000000,  0.0000080600000000,  0.0000420200000000 ]  - [  -0.0000111200000000, -0.0000013500000000,  0.0000286300000000 ]  - [   0.0000212800000000,  0.0000253400000000,  0.0001075400000000 ]  - [  -0.0000131600000000, -0.0000027700000000, -0.0000030500000000 ]  - [  -0.0000116800000000, -0.0000095900000000, -0.0000912000000000 ]  - [  -0.0000032500000000, -0.0000072100000000,  0.0000224800000000 ]  - [  -0.0000084100000000, -0.0000095700000000,  0.0000106800000000 ]  - [  -0.0002763200000000,  0.0003007500000000,  0.0001150200000000 ]  - [   0.0000821600000000,  0.0001740100000000, -0.0000134600000000 ]  - [  -0.0004268200000000, -0.0003506900000000,  0.0001549800000000 ]  - [   0.0000614400000000, -0.0001660900000000, -0.0000200800000000 ]  - [   0.0017226300000000,  0.0002937600000000, -0.0001608800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0306596000000000, -0.0027219700000000, -0.0017595000000000 ]  - [  -0.0000185300000000,  0.0000509400000000,  0.0000082400000000 ]  - [  -0.0002627900000000,  0.0008518100000000,  0.0000930400000000 ]  - [  -0.0000472300000000, -0.0000289800000000, -0.0001981700000000 ]  - 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