# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86d841f1-8afd-469b-9dc1-6d19ec1ff7c7/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 LiSbS2 / R-3 (148) / materials id 14591](https://mdr.nims.go.jp/datasets/34bfc7ca-a572-4423-a7cd-fe61cc87f294) ## 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, 2 ]primitive_cell: lattice: - [ 6.891479190000005, 3.978797383333329, 3.032551136666663 ] # a - [ -6.891479199999993, 3.978797363333329, 3.032551136666663 ] # b - [ 0.000000010000007, -7.957594746666670, 3.032551136666663 ] # c points: - symbol: Li # 1 coordinates: [ 0.914093670000000, 0.755956200000002, 0.308304480000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.085906330000000, 0.244043800000001, 0.691695520000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.691695520000000, 0.085906340000001, 0.244043790000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.244043790000000, 0.691695530000001, 0.085906330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.308304480000000, 0.914093660000002, 0.755956210000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.755956210000000, 0.308304470000002, 0.914093670000000 ] mass: 6.941000 - symbol: S # 7 coordinates: [ 0.416128240000000, 0.261189610000001, 0.841193350000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.261189630000000, 0.841193330000001, 0.416128240000000 ] mass: 32.065000 - 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symbol: Sb # 19 coordinates: [ 0.845831250000000, 0.553190140000002, 0.616543580000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.616543580000000, 0.845831250000002, 0.553190140000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.553190140000000, 0.616543580000002, 0.845831250000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.154168750000000, 0.446809860000001, 0.383456420000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.383456420000000, 0.154168750000001, 0.446809860000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.446809860000000, 0.383456420000001, 0.154168750000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.072553364152050, 0.041888704397581, 0.109918454235772 ] # a* - [ -0.072553364273617, 0.041888704215231, 0.109918454235772 ] # b* - [ 0.000000000121567, -0.083777408612813, 0.109918454235772 ] # c*unit_cell: lattice: - [ 13.782958389999999, 0.000000020000000, 0.000000000000000 ] # a - [ -6.891479210000000, 11.936392110000000, 0.000000000000000 ] # b - 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symbol: Sb # 72 coordinates: [ 0.451998180000000, 0.840642920000000, 0.994811680000000 ] mass: 121.760000 reduced_to: 60supercell: lattice: - [ 13.782958389999999, 0.000000020000000, 0.000000000000000 ] # a - [ -6.891479210000000, 11.936392110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.195306819999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.254642220000000, 0.351146970000000, 0.329725725000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.254642220000000, 0.351146970000000, 0.829725725000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.745357780000000, 0.648853030000000, 0.170274275000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.745357780000000, 0.648853030000000, 0.670274275000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.351146970000000, 0.096504760000000, 0.170274275000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.351146970000000, 0.096504760000000, 0.670274275000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.903495240000000, 0.254642220000000, 0.170274275000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.903495240000000, 0.254642220000000, 0.670274275000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.648853030000000, 0.903495240000000, 0.329725725000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.648853030000000, 0.903495240000000, 0.829725725000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.096504760000000, 0.745357780000000, 0.329725725000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.096504760000000, 0.745357780000000, 0.829725725000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.921308880000000, 0.684480300000000, 0.496392390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.921308880000000, 0.684480300000000, 0.996392390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.412024450000000, 0.982186360000000, 0.336940945000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.412024450000000, 0.982186360000000, 0.836940945000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 17 coordinates: [ 0.017813640000000, 0.429838100000000, 0.336940945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.017813640000000, 0.429838100000000, 0.836940945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 19 coordinates: [ 0.570161900000000, 0.587975550000000, 0.336940945000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.570161900000000, 0.587975550000000, 0.836940945000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.315519700000000, 0.236828570000000, 0.496392390000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.315519700000000, 0.236828570000000, 0.996392390000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 23 coordinates: [ 0.763171430000000, 0.078691120000000, 0.496392390000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.763171430000000, 0.078691120000000, 0.996392390000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 25 coordinates: [ 0.587975550000000, 0.017813640000000, 0.163059055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.587975550000000, 0.017813640000000, 0.663059055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.078691120000000, 0.315519700000000, 0.003607610000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.078691120000000, 0.315519700000000, 0.503607610000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 29 coordinates: [ 0.684480300000000, 0.763171430000000, 0.003607610000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.684480300000000, 0.763171430000000, 0.503607610000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.236828570000000, 0.921308880000000, 0.003607610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.236828570000000, 0.921308880000000, 0.503607610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 33 coordinates: [ 0.982186360000000, 0.570161900000000, 0.163059055000000 ] mass: 6.941000 reduced_to: 9 - 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