# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30bca2d0-8157-430e-a451-2d5e5bb752bf/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 K3SnTe3 / P2_1/c (14) / materials id 540619](https://mdr.nims.go.jp/datasets/783d639e-bed9-483c-bea7-5c825acca98e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.499748779999999, 0.000000000000000, 0.052731850000000 ] # a - [ 0.000000000000000, 13.637768670000000, 0.000000000000000 ] # b - 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[ 0.104976515798758, 0.000000000000000, 0.052140634400278 ] # a* - [ 0.000000000000000, 0.073325778153121, 0.000000000000000 ] # b* - [ -0.000646695062023, 0.000000000000000, 0.116503415421302 ] # c*unit_cell: lattice: - [ 9.499748779999999, 0.000000000000000, 0.052731850000000 ] # a - [ 0.000000000000000, 13.637768670000000, 0.000000000000000 ] # b - [ -4.251574310000000, 0.000000000000000, 8.559839419999999 ] # c points: - symbol: K # 1 coordinates: [ 0.450294750000000, 0.278066350000000, 0.287910620000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.549705250000000, 0.778066350000000, 0.212089380000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.549705250000000, 0.721933650000000, 0.712089380000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.450294750000000, 0.221933650000000, 0.787910620000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.219035510000000, 0.937373150000000, 0.698099540000000 ] mass: 39.098300 reduced_to: 5 - 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symbol: Te # 93 coordinates: [ 0.380692370000000, 0.304902150000000, 0.061412835000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.880692370000000, 0.304902150000000, 0.061412835000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.380692370000000, 0.304902150000000, 0.561412835000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.880692370000000, 0.304902150000000, 0.561412835000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.415895570000000, 0.864710780000000, 0.290723700000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.915895570000000, 0.864710780000000, 0.290723700000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.415895570000000, 0.864710780000000, 0.790723700000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.915895570000000, 0.864710780000000, 0.790723700000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.084104430000000, 0.364710780000000, 0.459276300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.584104430000000, 0.364710780000000, 0.459276300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.084104430000000, 0.364710780000000, 0.959276300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.584104430000000, 0.364710780000000, 0.959276300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.084104430000000, 0.135289220000000, 0.209276300000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.584104430000000, 0.135289220000000, 0.209276300000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.084104430000000, 0.135289220000000, 0.709276300000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.584104430000000, 0.135289220000000, 0.709276300000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.415895570000000, 0.635289220000000, 0.040723700000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.915895570000000, 0.635289220000000, 0.040723700000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.415895570000000, 0.635289220000000, 0.540723700000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.915895570000000, 0.635289220000000, 0.540723700000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 0.847276780000000, 0.158710720000000, -0.197870120000000 ] - [ 0.127743770000000, 1.464925640000000, -0.290145860000000 ] - [ -0.102032920000000, -0.115746500000000, 1.144589730000000 ]- # 2 (K) - [ 0.847276780000000, -0.158710720000000, -0.197870120000000 ] - [ -0.127743770000000, 1.464925640000000, 0.290145860000000 ] - [ -0.102032920000000, 0.115746500000000, 1.144589730000000 ]- # 3 (K) - [ 0.847276780000000, 0.158710720000000, -0.197870120000000 ] - [ 0.127743770000000, 1.464925640000000, -0.290145860000000 ] - [ -0.102032920000000, -0.115746500000000, 1.144589730000000 ]- # 4 (K) - [ 0.847276780000000, -0.158710720000000, -0.197870120000000 ] - [ -0.127743770000000, 1.464925640000000, 0.290145860000000 ] - [ -0.102032920000000, 0.115746500000000, 1.144589730000000 ]- # 5 (K) - [ 1.342030130000000, 0.098072150000000, -0.062090960000000 ] - [ 0.123574080000000, 1.112461370000000, -0.207115720000000 ] - [ -0.135196200000000, -0.032575530000000, 1.339808300000000 ]- # 6 (K) - [ 1.342030130000000, -0.098072150000000, -0.062090960000000 ] - [ -0.123574080000000, 1.112461370000000, 0.207115720000000 ] - [ -0.135196200000000, 0.032575530000000, 1.339808300000000 ]- # 7 (K) - [ 1.342030130000000, 0.098072150000000, -0.062090960000000 ] - [ 0.123574080000000, 1.112461370000000, -0.207115720000000 ] - [ -0.135196200000000, -0.032575530000000, 1.339808300000000 ]- # 8 (K) - [ 1.342030130000000, -0.098072150000000, -0.062090960000000 ] - [ -0.123574080000000, 1.112461370000000, 0.207115720000000 ] - [ -0.135196200000000, 0.032575530000000, 1.339808300000000 ]- # 9 (K) - [ 1.441989650000000, -0.113036960000000, 0.250673760000000 ] - [ 0.083568230000000, 1.342771410000000, 0.002824050000000 ] - [ 0.274941590000000, 0.087569260000000, 1.190529780000000 ]- # 10 (K) - [ 1.441989650000000, 0.113036960000000, 0.250673760000000 ] - [ -0.083568230000000, 1.342771410000000, -0.002824050000000 ] - [ 0.274941590000000, -0.087569260000000, 1.190529780000000 ]- # 11 (K) - [ 1.441989650000000, -0.113036960000000, 0.250673760000000 ] - [ 0.083568230000000, 1.342771410000000, 0.002824050000000 ] - [ 0.274941590000000, 0.087569260000000, 1.190529780000000 ]- # 12 (K) - [ 1.441989650000000, 0.113036960000000, 0.250673760000000 ] - [ -0.083568230000000, 1.342771410000000, -0.002824050000000 ] - [ 0.274941590000000, -0.087569260000000, 1.190529780000000 ]- # 13 (Sn) - [ 1.763381590000000, 0.102783290000000, -0.677708840000000 ] - [ -0.080030770000000, 2.424140660000000, 0.138749070000000 ] - [ -0.077514510000000, -0.177847070000000, 2.032339380000000 ]- # 14 (Sn) - [ 1.763381590000000, -0.102783290000000, -0.677708840000000 ] - [ 0.080030770000000, 2.424140660000000, -0.138749070000000 ] - [ -0.077514510000000, 0.177847070000000, 2.032339380000000 ]- # 15 (Sn) - [ 1.763381590000000, 0.102783290000000, -0.677708840000000 ] - [ -0.080030770000000, 2.424140660000000, 0.138749070000000 ] - [ -0.077514510000000, -0.177847070000000, 2.032339380000000 ]- # 16 (Sn) - [ 1.763381590000000, -0.102783290000000, -0.677708840000000 ] - [ 0.080030770000000, 2.424140660000000, -0.138749070000000 ] - [ -0.077514510000000, 0.177847070000000, 2.032339380000000 ]- # 17 (Te) - [ -1.280402320000000, -0.195585180000000, 0.243706740000000 ] - [ -0.121230540000000, -1.658109000000000, -0.006841560000000 ] - [ 0.131796670000000, 0.235099750000000, -2.585644620000000 ]- # 18 (Te) - [ -1.280402320000000, 0.195585180000000, 0.243706740000000 ] - [ 0.121230540000000, -1.658109000000000, 0.006841560000000 ] - [ 0.131796670000000, -0.235099750000000, -2.585644620000000 ]- # 19 (Te) - [ -1.280402320000000, -0.195585180000000, 0.243706740000000 ] - [ -0.121230540000000, -1.658109000000000, -0.006841560000000 ] - [ 0.131796670000000, 0.235099750000000, -2.585644620000000 ]- # 20 (Te) - [ -1.280402320000000, 0.195585180000000, 0.243706740000000 ] - [ 0.121230540000000, -1.658109000000000, 0.006841560000000 ] - [ 0.131796670000000, -0.235099750000000, -2.585644620000000 ]- # 21 (Te) - [ -1.675970310000000, -1.042394550000000, 0.164972940000000 ] - [ -0.522260210000000, -2.669824470000000, -0.063624620000000 ] - [ 0.020692530000000, -0.247408020000000, -1.511768210000000 ]- # 22 (Te) - [ -1.675970310000000, 1.042394550000000, 0.164972940000000 ] - [ 0.522260210000000, -2.669824470000000, 0.063624620000000 ] - [ 0.020692530000000, 0.247408020000000, -1.511768210000000 ]- # 23 (Te) - [ -1.675970310000000, -1.042394550000000, 0.164972940000000 ] - [ -0.522260210000000, -2.669824470000000, -0.063624620000000 ] - [ 0.020692530000000, -0.247408020000000, -1.511768210000000 ]- # 24 (Te) - [ -1.675970310000000, 1.042394550000000, 0.164972940000000 ] - [ 0.522260210000000, -2.669824470000000, 0.063624620000000 ] - [ 0.020692530000000, 0.247408020000000, -1.511768210000000 ]- # 25 (Te) - [ -2.438305530000000, 0.994641370000000, 0.278316470000000 ] - [ 0.815185490000000, -2.016365600000000, -0.255814570000000 ] - [ -0.112687170000000, -0.018916810000000, -1.609854370000000 ]- # 26 (Te) - [ -2.438305530000000, -0.994641370000000, 0.278316470000000 ] - [ -0.815185490000000, -2.016365600000000, 0.255814570000000 ] - [ -0.112687170000000, 0.018916810000000, -1.609854370000000 ]- # 27 (Te) - [ -2.438305530000000, 0.994641370000000, 0.278316470000000 ] - [ 0.815185490000000, -2.016365600000000, -0.255814570000000 ] - [ -0.112687170000000, -0.018916810000000, -1.609854370000000 ]- # 28 (Te) - [ -2.438305530000000, -0.994641370000000, 0.278316470000000 ] - [ -0.815185490000000, -2.016365600000000, 0.255814570000000 ] - [ -0.112687170000000, 0.018916810000000, -1.609854370000000 ]dielectric_constant: - [ 6.336438370000000, 0.000000000000000, -0.017140410000000 ] - [ 0.000000000000000, 5.998445620000000, 0.000000000000000 ] - [ -0.017136850000000, 0.000000000000000, 5.841137260000000 ]displacements:- atom: 1 displacement: [ 0.0099998459428912, 0.0000000000000000, 0.0000555078232588 ] forces: - [ -0.0074608800000000, 0.0008121900000000, -0.0062164100000000 ] - [ 0.0002996700000000, -0.0000888100000000, -0.0001092000000000 ] - [ 0.0001736200000000, -0.0000741600000000, -0.0001613000000000 ] - [ 0.0001896000000000, -0.0001092600000000, -0.0000748900000000 ] - [ -0.0002814300000000, 0.0000938000000000, 0.0000511300000000 ] - [ -0.0001256200000000, -0.0001171400000000, 0.0001117100000000 ] - [ -0.0001996400000000, -0.0001442400000000, 0.0000836300000000 ] - [ -0.0001743300000000, -0.0000989600000000, 0.0001204900000000 ] - [ -0.0003307300000000, 0.0000473600000000, 0.0001350700000000 ] - [ -0.0001353700000000, 0.0001121400000000, 0.0001106600000000 ] - [ -0.0002057600000000, 0.0001007400000000, 0.0000090300000000 ] - [ -0.0001700600000000, 0.0001073500000000, 0.0001342200000000 ] - [ 0.0000219900000000, 0.0001819800000000, -0.0006285100000000 ] - 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