# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba74dd00-e1e9-44a4-9385-4d5fd28adc9e/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 Li3BiS3 / R-3 (148) / materials id 753720](https://mdr.nims.go.jp/datasets/56a1a1dd-4be2-4f5b-a1f4-26f2f0eef92a)

## 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:  - [     3.523142426666670,     2.034087223333331,     6.499322593333327 ] # a  - [    -3.523142423333330,     2.034087233333331,     6.499322593333327 ] # b  - [    -0.000000003333330,    -4.068174456666668,     6.499322593333327 ] # c  points:  - symbol: Li # 1    coordinates: [  0.913529370000000,  0.315436910000001,  0.631393100000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.684563080000000,  0.368606900000000,  0.086470630000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.631393100000000,  0.913529370000001,  0.315436910000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.368606900000000,  0.086470630000000,  0.684563080000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.315436910000000,  0.631393100000001,  0.913529370000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.086470630000000,  0.684563080000000,  0.368606900000000 ]    mass: 6.941000  - symbol: Bi # 7    coordinates: [  0.831556690000000,  0.831556680000000,  0.831556690000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.168443310000000,  0.168443310000001,  0.168443310000000 ]    mass: 208.980400  - symbol: S  # 9    coordinates: [  0.955413890000000,  0.578632250000001,  0.226778850000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.773221150000000,  0.044586100000000,  0.421367750000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.578632250000000,  0.226778850000001,  0.955413890000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.421367750000000,  0.773221150000000,  0.044586100000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.226778850000000,  0.955413890000001,  0.578632250000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.044586100000000,  0.421367750000000,  0.773221150000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.141918758907308,     0.081936833439880,     0.051287396270382 ] # a*  - [    -0.141918758674741,     0.081936833672447,     0.051287396270382 ] # b*  - [    -0.000000000232567,    -0.163873667112327,     0.051287396270382 ] # c*unit_cell:  lattice:  - [     7.046284850000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -3.523142420000000,     6.102261690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.497967780000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.626742910000000,  0.655393360000000,  0.286786460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.638016210000000,  0.960076240000000,  0.046546870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.344606640000000,  0.971349550000000,  0.286786460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.322060030000000,  0.361983790000000,  0.046546870000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.028650450000000,  0.373257090000000,  0.286786460000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.039923760000000,  0.677939970000000,  0.046546870000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.293409580000000,  0.988726700000000,  0.620119790000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.304682880000000,  0.293409580000000,  0.379880210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.011273300000000,  0.304682880000000,  0.620119790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.988726700000000,  0.695317120000000,  0.379880210000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.695317120000000,  0.706590420000000,  0.620119790000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.706590420000000,  0.011273300000000,  0.379880210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.960076240000000,  0.322060030000000,  0.953453130000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.971349550000000,  0.626742910000000,  0.713213540000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.677939970000000,  0.638016210000000,  0.953453130000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.655393360000000,  0.028650450000000,  0.713213540000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.361983790000000,  0.039923760000000,  0.953453130000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.373257090000000,  0.344606640000000,  0.713213540000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Bi # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.164890020000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.168443310000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.498223350000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.501776650000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.831556690000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.835109980000000 ]    mass: 208.980400    reduced_to: 20  - symbol: S  # 25    coordinates: [  0.701805560000000,  0.026829480000000,  0.253608330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.693496150000000,  0.658357250000000,  0.079725000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.325023920000000,  0.298194440000000,  0.253608330000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.341642750000000,  0.035138900000000,  0.079725000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.973170520000000,  0.674976080000000,  0.253608330000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.964861100000000,  0.306503850000000,  0.079725000000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.368472230000000,  0.360162820000000,  0.586941660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.360162820000000,  0.991690590000000,  0.413058340000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 33    coordinates: [  0.991690590000000,  0.631527770000000,  0.586941660000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 34    coordinates: [  0.008309410000000,  0.368472230000000,  0.413058340000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.639837180000000,  0.008309410000000,  0.586941660000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 36    coordinates: [  0.631527770000000,  0.639837180000000,  0.413058340000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.035138900000000,  0.693496150000000,  0.920275000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.026829480000000,  0.325023920000000,  0.746391670000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.658357250000000,  0.964861100000000,  0.920275000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.674976080000000,  0.701805560000000,  0.746391670000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.306503850000000,  0.341642750000000,  0.920275000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.298194440000000,  0.973170520000000,  0.746391670000000 ]    mass: 32.065000    reduced_to: 30supercell:  lattice:  - [     7.046284850000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -3.523142420000000,     6.102261690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.497967780000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.626742910000000,  0.655393360000000,  0.286786460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.638016210000000,  0.960076240000000,  0.046546870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.344606640000000,  0.971349550000000,  0.286786460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.322060030000000,  0.361983790000000,  0.046546870000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.028650450000000,  0.373257090000000,  0.286786460000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.039923760000000,  0.677939970000000,  0.046546870000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.293409580000000,  0.988726700000000,  0.620119790000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.304682880000000,  0.293409580000000,  0.379880210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.011273300000000,  0.304682880000000,  0.620119790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.988726700000000,  0.695317120000000,  0.379880210000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.695317120000000,  0.706590420000000,  0.620119790000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.706590420000000,  0.011273300000000,  0.379880210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.960076240000000,  0.322060030000000,  0.953453130000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.971349550000000,  0.626742910000000,  0.713213540000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.677939970000000,  0.638016210000000,  0.953453130000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.655393360000000,  0.028650450000000,  0.713213540000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.361983790000000,  0.039923760000000,  0.953453130000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.373257090000000,  0.344606640000000,  0.713213540000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Bi # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.164890020000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.168443310000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.498223350000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.501776650000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.831556690000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.835109980000000 ]    mass: 208.980400    reduced_to: 20  - symbol: S  # 25    coordinates: [  0.701805560000000,  0.026829480000000,  0.253608330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.693496150000000,  0.658357250000000,  0.079725000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.325023920000000,  0.298194440000000,  0.253608330000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.341642750000000,  0.035138900000000,  0.079725000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.973170520000000,  0.674976080000000,  0.253608330000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.964861100000000,  0.306503850000000,  0.079725000000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.368472230000000,  0.360162820000000,  0.586941660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.360162820000000,  0.991690590000000,  0.413058340000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 33    coordinates: [  0.991690590000000,  0.631527770000000,  0.586941660000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 34    coordinates: [  0.008309410000000,  0.368472230000000,  0.413058340000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.639837180000000,  0.008309410000000,  0.586941660000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 36    coordinates: [  0.631527770000000,  0.639837180000000,  0.413058340000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.035138900000000,  0.693496150000000,  0.920275000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.026829480000000,  0.325023920000000,  0.746391670000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.658357250000000,  0.964861100000000,  0.920275000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.674976080000000,  0.701805560000000,  0.746391670000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.306503850000000,  0.341642750000000,  0.920275000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.298194440000000,  0.973170520000000,  0.746391670000000 ]    mass: 32.065000    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000141919,  0.0000000000000000 ]  forces:  - [  -0.0228591300000000, -0.0021014100000000,  0.0035182900000000 ]  - [  -0.0000042100000000, -0.0000242900000000,  0.0000725900000000 ]  - [   0.0012303800000000, -0.0000563800000000,  0.0000442300000000 ]  - [  -0.0000000100000000,  0.0000351200000000,  0.0000802100000000 ]  - [   0.0014629400000000, -0.0000856600000000,  0.0000248400000000 ]  - [  -0.0000169200000000,  0.0000158200000000, -0.0001540300000000 ]  - [   0.0000303100000000,  0.0000083500000000, -0.0000237400000000 ]  - [  -0.0001329000000000,  0.0010471400000000, -0.0009731900000000 ]  - [   0.0000113800000000, -0.0000411300000000, -0.0000195000000000 ]  - [   0.0020392700000000,  0.0002120700000000,  0.0025468700000000 ]  - [  -0.0000956900000000,  0.0000692700000000, -0.0000341600000000 ]  - [  -0.0005610800000000, -0.0010203300000000, -0.0009574600000000 ]  - [   0.0000300500000000, -0.0000247900000000, -0.0000350200000000 ]  - [   0.0000314400000000, -0.0000024600000000,  0.0000404400000000 ]  - [   0.0000187600000000, -0.0000130700000000,  0.0000027900000000 ]  - [  -0.0000052300000000, -0.0000094000000000, -0.0000369800000000 ]  - [   0.0000323600000000,  0.0000193300000000, -0.0000286800000000 ]  - [   0.0000106300000000,  0.0000115600000000,  0.0000045500000000 ]  - [  -0.0011137400000000, -0.0042897900000000, -0.0018763900000000 ]  - [  -0.0012195700000000,  0.0048421400000000, -0.0014488900000000 ]  - [  -0.0009917000000000,  0.0002174000000000,  0.0000857500000000 ]  - [  -0.0000155200000000,  0.0003969300000000, -0.0005629900000000 ]  - [  -0.0000110300000000,  0.0000228000000000, -0.0000310700000000 ]  - [   0.0000159400000000, -0.0000032700000000, -0.0000191100000000 ]  - [   0.0028634600000000, -0.0022031600000000, -0.0001292300000000 ]  - [   0.0001600200000000, -0.0001211300000000, -0.0002661100000000 ]  - [   0.0029205200000000,  0.0035003600000000,  0.0002208200000000 ]  - [   0.0006858000000000,  0.0003402700000000,  0.0001125500000000 ]  - [   0.0118963400000000,  0.0001104800000000, -0.0012415700000000 ]  - [   0.0006867800000000, -0.0003380700000000,  0.0001170500000000 ]  - [   0.0000229400000000,  0.0000172600000000,  0.0000280700000000 ]  - [  -0.0002898100000000, -0.0000402700000000,  0.0002961300000000 ]  - [   0.0005505600000000,  0.0000770800000000, -0.0002525100000000 ]  - [  -0.0004299200000000,  0.0001250000000000,  0.0001974300000000 ]  - [   0.0001140300000000, -0.0002485400000000,  0.0002583400000000 ]  - [   0.0028697400000000, -0.0004062200000000,  0.0003222400000000 ]  - [   0.0000386800000000, -0.0000147100000000,  0.0000576400000000 ]  - [   0.0000118700000000, -0.0000202200000000,  0.0000281300000000 ]  - [  -0.0000026600000000, -0.0000030600000000, -0.0000061200000000 ]  - [   0.0000442700000000, -0.0000017300000000,  0.0000235100000000 ]  - [   0.0000019700000000,  0.0000106500000000, -0.0000164300000000 ]  - [  -0.0000312900000000, -0.0000099500000000,  0.0000307300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000141919,  0.0000000000000000 ]  forces:  - [   0.0220478500000000,  0.0020468800000000, -0.0032705300000000 ]  - [   0.0000104100000000,  0.0000102000000000, -0.0000508800000000 ]  - [  -0.0012195400000000,  0.0000578500000000, -0.0000720400000000 ]  - [  -0.0000180900000000, -0.0000187700000000, -0.0000567900000000 ]  - 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