# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18270084-c903-4823-ae43-43bcead69fc8/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 Ca2SnS4 / Pnma (62) / materials id 866474](https://mdr.nims.go.jp/datasets/98e1d7d4-6585-4b7f-b27c-903554c61e1f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.228249200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.856309370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034241730000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.684531280000000, 0.000006830000000, 0.094255430000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.184531280000000, 0.499993170000000, 0.405744570000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.315468720000000, 0.500006830000000, 0.905744570000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.815468720000000, 0.999993170000000, 0.594255430000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.315468720000000, 0.999993170000000, 0.905744570000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.815468720000000, 0.500006830000000, 0.594255430000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.684531280000000, 0.499993170000000, 0.094255430000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.184531280000000, 0.000006830000000, 0.405744570000000 ] mass: 40.078000 - symbol: Sn # 9 coordinates: [ 0.999992250000000, 0.750000000000000, 0.000018540000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.499992250000000, 0.750000000000000, 0.499981460000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.000007750000000, 0.250000000000000, 0.999981460000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.500007750000000, 0.250000000000000, 0.500018540000000 ] mass: 118.710000 - symbol: S # 13 coordinates: [ 0.793671430000000, 0.750000000000000, 0.873239390000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.293671430000000, 0.750000000000000, 0.626760610000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.206328570000000, 0.250000000000000, 0.126760610000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.706328570000000, 0.250000000000000, 0.373239390000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.206321900000000, 0.750000000000000, 0.126769350000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.706321900000000, 0.750000000000000, 0.373230650000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.793678100000000, 0.250000000000000, 0.873230650000000 ] mass: 32.065000 - 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symbol: S # 94 coordinates: [ 0.552886690000000, 0.999996675000000, 0.367853775000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.552886690000000, 0.499996675000000, 0.867853775000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.552886690000000, 0.999996675000000, 0.867853775000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.052886690000000, 0.499996675000000, 0.382146225000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.052886690000000, 0.999996675000000, 0.382146225000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.052886690000000, 0.499996675000000, 0.882146225000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.052886690000000, 0.999996675000000, 0.882146225000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.552886690000000, 0.250003325000000, 0.367853775000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.552886690000000, 0.750003325000000, 0.367853775000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.552886690000000, 0.250003325000000, 0.867853775000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.552886690000000, 0.750003325000000, 0.867853775000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.947113310000000, 0.249996675000000, 0.117853775000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.947113310000000, 0.749996675000000, 0.117853775000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.947113310000000, 0.249996675000000, 0.617853775000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.947113310000000, 0.749996675000000, 0.617853775000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.447113310000000, 0.000003325000000, 0.132146225000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.447113310000000, 0.500003325000000, 0.132146225000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.447113310000000, 0.000003325000000, 0.632146225000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.447113310000000, 0.500003325000000, 0.632146225000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.308465030000000, 0.000050520000000, -0.592434760000000 ] - [ 0.000037810000000, 2.113126300000000, -0.000003370000000 ] - [ -0.186183910000000, 0.000019200000000, 2.900376810000000 ]- # 2 (Ca) - [ 2.308465030000000, -0.000050520000000, 0.592434760000000 ] - [ -0.000037810000000, 2.113126300000000, -0.000003370000000 ] - [ 0.186183910000000, 0.000019200000000, 2.900376810000000 ]- # 3 (Ca) - [ 2.308465030000000, -0.000050520000000, -0.592434760000000 ] - [ -0.000037810000000, 2.113126300000000, 0.000003370000000 ] - [ -0.186183910000000, -0.000019200000000, 2.900376810000000 ]- # 4 (Ca) - [ 2.308465030000000, 0.000050520000000, 0.592434760000000 ] - [ 0.000037810000000, 2.113126300000000, 0.000003370000000 ] - [ 0.186183910000000, -0.000019200000000, 2.900376810000000 ]- # 5 (Ca) - [ 2.308465030000000, 0.000050520000000, -0.592434760000000 ] - [ 0.000037810000000, 2.113126300000000, -0.000003370000000 ] - [ -0.186183910000000, 0.000019200000000, 2.900376810000000 ]- # 6 (Ca) - [ 2.308465030000000, -0.000050520000000, 0.592434760000000 ] - [ -0.000037810000000, 2.113126300000000, -0.000003370000000 ] - [ 0.186183910000000, 0.000019200000000, 2.900376810000000 ]- # 7 (Ca) - [ 2.308465030000000, -0.000050520000000, -0.592434760000000 ] - [ -0.000037810000000, 2.113126300000000, 0.000003370000000 ] - [ -0.186183910000000, -0.000019200000000, 2.900376810000000 ]- # 8 (Ca) - [ 2.308465030000000, 0.000050520000000, 0.592434760000000 ] - [ 0.000037810000000, 2.113126300000000, 0.000003370000000 ] - [ 0.186183910000000, -0.000019200000000, 2.900376810000000 ]- # 9 (Sn) - [ 3.695995130000000, 0.000000000000000, -0.589223180000000 ] - [ 0.000000000000000, 5.487469040000000, 0.000000000000000 ] - [ 0.143746370000000, 0.000000000000000, 3.253038960000000 ]- # 10 (Sn) - [ 3.695995130000000, 0.000000000000000, 0.589223180000000 ] - [ 0.000000000000000, 5.487469040000000, 0.000000000000000 ] - [ -0.143746370000000, 0.000000000000000, 3.253038960000000 ]- # 11 (Sn) - [ 3.695995130000000, 0.000000000000000, -0.589223180000000 ] - [ 0.000000000000000, 5.487469040000000, 0.000000000000000 ] - [ 0.143746370000000, 0.000000000000000, 3.253038960000000 ]- # 12 (Sn) - [ 3.695995130000000, 0.000000000000000, 0.589223180000000 ] - [ 0.000000000000000, 5.487469040000000, 0.000000000000000 ] - [ -0.143746370000000, 0.000000000000000, 3.253038960000000 ]- # 13 (S) - [ -2.159496710000000, 0.000000000000000, 0.082665740000000 ] - [ 0.000000000000000, -2.034473390000000, 0.000000000000000 ] - [ 0.014272770000000, 0.000000000000000, -2.101576510000000 ]- # 14 (S) - [ -2.159496710000000, 0.000000000000000, -0.082665740000000 ] - [ 0.000000000000000, -2.034473390000000, 0.000000000000000 ] - [ -0.014272770000000, 0.000000000000000, -2.101576510000000 ]- # 15 (S) - [ -2.159496710000000, 0.000000000000000, 0.082665740000000 ] - [ 0.000000000000000, -2.034473390000000, 0.000000000000000 ] - [ 0.014272770000000, 0.000000000000000, -2.101576510000000 ]- # 16 (S) - [ -2.159496710000000, 0.000000000000000, -0.082665740000000 ] - [ 0.000000000000000, -2.034473390000000, 0.000000000000000 ] - [ -0.014272770000000, 0.000000000000000, -2.101576510000000 ]- # 17 (S) - [ -2.159705800000000, 0.000000000000000, 0.082657720000000 ] - [ 0.000000000000000, -2.034466540000000, 0.000000000000000 ] - [ 0.014157260000000, 0.000000000000000, -2.101505500000000 ]- # 18 (S) - [ -2.159705800000000, 0.000000000000000, -0.082657720000000 ] - [ 0.000000000000000, -2.034466540000000, 0.000000000000000 ] - [ -0.014157260000000, 0.000000000000000, -2.101505500000000 ]- # 19 (S) - [ -2.159705800000000, 0.000000000000000, 0.082657720000000 ] - [ 0.000000000000000, -2.034466540000000, 0.000000000000000 ] - [ 0.014157260000000, 0.000000000000000, -2.101505500000000 ]- # 20 (S) - [ -2.159705800000000, 0.000000000000000, -0.082657720000000 ] - [ 0.000000000000000, -2.034466540000000, 0.000000000000000 ] - [ -0.014157260000000, 0.000000000000000, -2.101505500000000 ]- # 21 (S) - [ -1.996861340000000, -0.000006990000000, 0.458607790000000 ] - [ -0.000123200000000, -2.822390850000000, 0.000016580000000 ] - [ 0.160975910000000, 0.000004290000000, -2.425355280000000 ]- # 22 (S) - [ -1.996861340000000, 0.000006990000000, -0.458607790000000 ] - [ 0.000123200000000, -2.822390850000000, 0.000016580000000 ] - [ -0.160975910000000, 0.000004290000000, -2.425355280000000 ]- # 23 (S) - [ -1.996861340000000, 0.000006990000000, 0.458607790000000 ] - [ 0.000123200000000, -2.822390850000000, -0.000016580000000 ] - [ 0.160975910000000, -0.000004290000000, -2.425355280000000 ]- # 24 (S) - [ -1.996861340000000, -0.000006990000000, -0.458607790000000 ] - [ -0.000123200000000, -2.822390850000000, -0.000016580000000 ] - [ -0.160975910000000, -0.000004290000000, -2.425355280000000 ]- # 25 (S) - [ -1.996861340000000, -0.000006990000000, 0.458607790000000 ] - [ -0.000123200000000, -2.822390850000000, 0.000016580000000 ] - [ 0.160975910000000, 0.000004290000000, -2.425355280000000 ]- # 26 (S) - [ -1.996861340000000, 0.000006990000000, -0.458607790000000 ] - [ 0.000123200000000, -2.822390850000000, 0.000016580000000 ] - [ -0.160975910000000, 0.000004290000000, -2.425355280000000 ]- # 27 (S) - [ -1.996861340000000, 0.000006990000000, 0.458607790000000 ] - [ 0.000123200000000, -2.822390850000000, -0.000016580000000 ] - [ 0.160975910000000, -0.000004290000000, -2.425355280000000 ]- # 28 (S) - [ -1.996861340000000, -0.000006990000000, -0.458607790000000 ] - [ -0.000123200000000, -2.822390850000000, -0.000016580000000 ] - [ -0.160975910000000, -0.000004290000000, -2.425355280000000 ]dielectric_constant: - [ 7.880498630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.372864950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.714307120000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0345029500000000, -0.0001715200000000, 0.0094475900000000 ] - [ -0.0007248200000000, -0.0001704900000000, 0.0010887000000000 ] - 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