# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a04f2cee-7b22-475f-8ead-84b2f9b61f90/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 Li5SbS3I2 / Pnnm (58) / materials id 559814](https://mdr.nims.go.jp/datasets/b33859c9-0ac0-4679-9830-9c6426923522) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.278479320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.353662740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.456916940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.061862940000000, 0.098044830000000, 0.231965710000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.561862940000000, 0.401955170000000, 0.268034290000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.315168770000000, 0.960958610000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.561862940000000, 0.401955170000000, 0.731965710000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.301546760000000, 0.252205010000000, 0.246528770000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.938137060000000, 0.901955170000000, 0.768034290000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.684831230000000, 0.039041390000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.301546760000000, 0.252205010000000, 0.753471230000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.698453240000000, 0.747794990000000, 0.753471230000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.438137060000000, 0.598044830000000, 0.268034290000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.061862940000000, 0.098044830000000, 0.768034290000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.198453240000000, 0.752205010000000, 0.253471230000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.801546760000000, 0.247794990000000, 0.253471230000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.698453240000000, 0.747794990000000, 0.246528770000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.184831230000000, 0.460958610000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.938137060000000, 0.901955170000000, 0.231965710000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.801546760000000, 0.247794990000000, 0.746528770000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.198453240000000, 0.752205010000000, 0.746528770000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.815168770000000, 0.539041390000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.438137060000000, 0.598044830000000, 0.731965710000000 ] mass: 6.941000 - symbol: Sb # 21 coordinates: [ 0.303945060000000, 0.994054220000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.803945060000000, 0.505945780000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.196054940000000, 0.494054220000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.696054940000000, 0.005945780000000, 0.000000000000000 ] mass: 121.760000 - symbol: S # 25 coordinates: [ 0.799120560000000, 0.838766080000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.671753250000000, 0.566948220000000, 0.751213600000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.171753250000000, 0.933051780000000, 0.251213600000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.171753250000000, 0.933051780000000, 0.748786400000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.700879440000000, 0.338766080000000, 0.500000000000000 ] mass: 32.065000 - 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symbol: I # 40 coordinates: [ 0.071128120000000, 0.241664440000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.928871880000000, 0.758335560000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.556572390000000, 0.857126830000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.571128120000000, 0.258335560000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.443427610000000, 0.142873170000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.097290656415895, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.074885821176580, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134103679583160 ] # c*unit_cell: lattice: - [ 10.278479320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.353662740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.456916940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.061862940000000, 0.098044830000000, 0.231965710000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.561862940000000, 0.401955170000000, 0.268034290000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.315168770000000, 0.960958610000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.561862940000000, 0.401955170000000, 0.731965710000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.301546760000000, 0.252205010000000, 0.246528770000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.938137060000000, 0.901955170000000, 0.768034290000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.684831230000000, 0.039041390000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.301546760000000, 0.252205010000000, 0.753471230000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.698453240000000, 0.747794990000000, 0.753471230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.438137060000000, 0.598044830000000, 0.268034290000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.061862940000000, 0.098044830000000, 0.768034290000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.198453240000000, 0.752205010000000, 0.253471230000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.801546760000000, 0.247794990000000, 0.253471230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.698453240000000, 0.747794990000000, 0.246528770000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.184831230000000, 0.460958610000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.938137060000000, 0.901955170000000, 0.231965710000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.801546760000000, 0.247794990000000, 0.746528770000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.198453240000000, 0.752205010000000, 0.746528770000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.815168770000000, 0.539041390000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.438137060000000, 0.598044830000000, 0.731965710000000 ] mass: 6.941000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.303945060000000, 0.994054220000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.803945060000000, 0.505945780000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.196054940000000, 0.494054220000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.696054940000000, 0.005945780000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.799120560000000, 0.838766080000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.671753250000000, 0.566948220000000, 0.751213600000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.171753250000000, 0.933051780000000, 0.251213600000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.171753250000000, 0.933051780000000, 0.748786400000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.700879440000000, 0.338766080000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.328246750000000, 0.433051780000000, 0.751213600000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.299120560000000, 0.661233920000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.828246750000000, 0.066948220000000, 0.748786400000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.828246750000000, 0.066948220000000, 0.251213600000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.671753250000000, 0.566948220000000, 0.248786400000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.200879440000000, 0.161233920000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.328246750000000, 0.433051780000000, 0.248786400000000 ] mass: 32.065000 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.428871880000000, 0.741664440000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.943427610000000, 0.357126830000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.056572390000000, 0.642873170000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.071128120000000, 0.241664440000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.928871880000000, 0.758335560000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.556572390000000, 0.857126830000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.571128120000000, 0.258335560000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.443427610000000, 0.142873170000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 44supercell: lattice: - [ 10.278479320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.353662740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.913833880000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.061862940000000, 0.098044830000000, 0.115982855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.061862940000000, 0.098044830000000, 0.615982855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.561862940000000, 0.401955170000000, 0.134017145000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.561862940000000, 0.401955170000000, 0.634017145000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.315168770000000, 0.960958610000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.315168770000000, 0.960958610000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.561862940000000, 0.401955170000000, 0.365982855000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.561862940000000, 0.401955170000000, 0.865982855000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.301546760000000, 0.252205010000000, 0.123264385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.301546760000000, 0.252205010000000, 0.623264385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.938137060000000, 0.901955170000000, 0.384017145000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.938137060000000, 0.901955170000000, 0.884017145000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.684831230000000, 0.039041390000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.684831230000000, 0.039041390000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.301546760000000, 0.252205010000000, 0.376735615000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.301546760000000, 0.252205010000000, 0.876735615000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.698453240000000, 0.747794990000000, 0.376735615000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.698453240000000, 0.747794990000000, 0.876735615000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.438137060000000, 0.598044830000000, 0.134017145000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.438137060000000, 0.598044830000000, 0.634017145000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.061862940000000, 0.098044830000000, 0.384017145000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.061862940000000, 0.098044830000000, 0.884017145000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.198453240000000, 0.752205010000000, 0.126735615000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.198453240000000, 0.752205010000000, 0.626735615000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.801546760000000, 0.247794990000000, 0.126735615000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.801546760000000, 0.247794990000000, 0.626735615000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.698453240000000, 0.747794990000000, 0.123264385000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.698453240000000, 0.747794990000000, 0.623264385000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.184831230000000, 0.460958610000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.184831230000000, 0.460958610000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.938137060000000, 0.901955170000000, 0.115982855000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.938137060000000, 0.901955170000000, 0.615982855000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.801546760000000, 0.247794990000000, 0.373264385000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.801546760000000, 0.247794990000000, 0.873264385000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.198453240000000, 0.752205010000000, 0.373264385000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.198453240000000, 0.752205010000000, 0.873264385000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.815168770000000, 0.539041390000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.815168770000000, 0.539041390000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.438137060000000, 0.598044830000000, 0.365982855000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.438137060000000, 0.598044830000000, 0.865982855000000 ] mass: 6.941000 reduced_to: 39 - symbol: Sb # 41 coordinates: [ 0.303945060000000, 0.994054220000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.303945060000000, 0.994054220000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.803945060000000, 0.505945780000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.803945060000000, 0.505945780000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 43 - 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symbol: S # 63 coordinates: [ 0.828246750000000, 0.066948220000000, 0.374393200000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.828246750000000, 0.066948220000000, 0.874393200000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 65 coordinates: [ 0.828246750000000, 0.066948220000000, 0.125606800000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.828246750000000, 0.066948220000000, 0.625606800000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.671753250000000, 0.566948220000000, 0.124393200000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.671753250000000, 0.566948220000000, 0.624393200000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.200879440000000, 0.161233920000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.200879440000000, 0.161233920000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.328246750000000, 0.433051780000000, 0.124393200000000 ] mass: 32.065000 reduced_to: 71 - 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