# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af30139b-330c-43c8-a6b5-7c3cf3dab291/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 Li2TeS3 / P2_1/c (14) / materials id 558731](https://mdr.nims.go.jp/datasets/7e5ddb82-86aa-465e-9ea8-6dd773716760) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.353851480000000, 0.000000000000000, 0.012618480000000 ] # a - [ 0.000000000000000, 11.322505209999999, 0.000000000000000 ] # b - [ -0.184631020000000, 0.000000000000000, 7.663256500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.742598050000000, 0.269686920000000, 0.642990670000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.742598050000000, 0.230313080000000, 0.142990670000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.257401950000000, 0.730313080000000, 0.357009330000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.257401950000000, 0.769686920000000, 0.857009330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.237503100000000, 0.412614920000000, 0.869497220000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.237503100000000, 0.087385080000000, 0.369497220000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.762496900000000, 0.587385080000000, 0.130502780000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.762496900000000, 0.912614920000000, 0.630502780000000 ] mass: 6.941000 - symbol: Te # 9 coordinates: [ 0.278948120000000, 0.085109450000000, 0.823780240000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.721051880000000, 0.914890550000000, 0.176219760000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.721051880000000, 0.585109450000000, 0.676219760000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.278948120000000, 0.414890550000000, 0.323780240000000 ] mass: 127.600000 - symbol: S # 13 coordinates: [ 0.274725530000000, 0.595299100000000, 0.632154370000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.274725530000000, 0.904700900000000, 0.132154370000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.254641320000000, 0.575189330000000, 0.125206530000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.745358680000000, 0.424810670000000, 0.874793470000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.232515140000000, 0.252715930000000, 0.121510740000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.767484860000000, 0.747284070000000, 0.878489260000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.725274470000000, 0.404700900000000, 0.367845630000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.725274470000000, 0.095299100000000, 0.867845630000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.254641320000000, 0.924810670000000, 0.625206530000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.745358680000000, 0.075189330000000, 0.374793470000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.232515140000000, 0.247284070000000, 0.621510740000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.767484860000000, 0.752715930000000, 0.378489260000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.186770817638260, 0.000000000000000, 0.004499873724282 ] # a* - [ 0.000000000000000, 0.088319676736982, 0.000000000000000 ] # b* - [ -0.000307540772901, 0.000000000000000, 0.130485416798121 ] # c*unit_cell: lattice: - [ 5.353851480000000, 0.000000000000000, 0.012618480000000 ] # a - [ 0.000000000000000, 11.322505209999999, 0.000000000000000 ] # b - [ -0.184631020000000, 0.000000000000000, 7.663256500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.742598050000000, 0.269686920000000, 0.642990670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.742598050000000, 0.230313080000000, 0.142990670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.257401950000000, 0.730313080000000, 0.357009330000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.257401950000000, 0.769686920000000, 0.857009330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.237503100000000, 0.412614920000000, 0.869497220000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.237503100000000, 0.087385080000000, 0.369497220000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.762496900000000, 0.587385080000000, 0.130502780000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.762496900000000, 0.912614920000000, 0.630502780000000 ] mass: 6.941000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.278948120000000, 0.085109450000000, 0.823780240000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.721051880000000, 0.914890550000000, 0.176219760000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.721051880000000, 0.585109450000000, 0.676219760000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.278948120000000, 0.414890550000000, 0.323780240000000 ] mass: 127.600000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.274725530000000, 0.595299100000000, 0.632154370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.274725530000000, 0.904700900000000, 0.132154370000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.254641320000000, 0.575189330000000, 0.125206530000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.745358680000000, 0.424810670000000, 0.874793470000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.232515140000000, 0.252715930000000, 0.121510740000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.767484860000000, 0.747284070000000, 0.878489260000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.725274470000000, 0.404700900000000, 0.367845630000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.725274470000000, 0.095299100000000, 0.867845630000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.254641320000000, 0.924810670000000, 0.625206530000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.745358680000000, 0.075189330000000, 0.374793470000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.232515140000000, 0.247284070000000, 0.621510740000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.767484860000000, 0.752715930000000, 0.378489260000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 16.061554440000002, 0.000000000000000, 0.037855440000000 ] # a - [ 0.000000000000000, 11.322505209999999, 0.000000000000000 ] # b - [ -0.369262040000000, 0.000000000000000, 15.326513000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.247532683333333, 0.269686920000000, 0.321495335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.580866016666667, 0.269686920000000, 0.321495335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.914199350000000, 0.269686920000000, 0.321495335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.247532683333333, 0.269686920000000, 0.821495335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.580866016666667, 0.269686920000000, 0.821495335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.914199350000000, 0.269686920000000, 0.821495335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.247532683333333, 0.230313080000000, 0.071495335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.580866016666667, 0.230313080000000, 0.071495335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.914199350000000, 0.230313080000000, 0.071495335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.247532683333333, 0.230313080000000, 0.571495335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.580866016666667, 0.230313080000000, 0.571495335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.914199350000000, 0.230313080000000, 0.571495335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.085800650000000, 0.730313080000000, 0.178504665000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.419133983333333, 0.730313080000000, 0.178504665000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.752467316666667, 0.730313080000000, 0.178504665000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.085800650000000, 0.730313080000000, 0.678504665000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.419133983333333, 0.730313080000000, 0.678504665000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.752467316666667, 0.730313080000000, 0.678504665000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.085800650000000, 0.769686920000000, 0.428504665000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.419133983333333, 0.769686920000000, 0.428504665000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.752467316666667, 0.769686920000000, 0.428504665000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.085800650000000, 0.769686920000000, 0.928504665000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.419133983333333, 0.769686920000000, 0.928504665000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.752467316666667, 0.769686920000000, 0.928504665000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.079167700000000, 0.412614920000000, 0.434748610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.412501033333333, 0.412614920000000, 0.434748610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.745834366666667, 0.412614920000000, 0.434748610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.079167700000000, 0.412614920000000, 0.934748610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.412501033333333, 0.412614920000000, 0.934748610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.745834366666667, 0.412614920000000, 0.934748610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.079167700000000, 0.087385080000000, 0.184748610000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.412501033333333, 0.087385080000000, 0.184748610000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.745834366666667, 0.087385080000000, 0.184748610000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.079167700000000, 0.087385080000000, 0.684748610000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.412501033333333, 0.087385080000000, 0.684748610000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.745834366666667, 0.087385080000000, 0.684748610000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.254165633333333, 0.587385080000000, 0.065251390000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.587498966666667, 0.587385080000000, 0.065251390000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.920832300000000, 0.587385080000000, 0.065251390000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.254165633333333, 0.587385080000000, 0.565251390000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.587498966666667, 0.587385080000000, 0.565251390000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.920832300000000, 0.587385080000000, 0.565251390000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.254165633333333, 0.912614920000000, 0.315251390000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.587498966666667, 0.912614920000000, 0.315251390000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.920832300000000, 0.912614920000000, 0.315251390000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.254165633333333, 0.912614920000000, 0.815251390000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.587498966666667, 0.912614920000000, 0.815251390000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.920832300000000, 0.912614920000000, 0.815251390000000 ] mass: 6.941000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.092982706666667, 0.085109450000000, 0.411890120000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.426316040000000, 0.085109450000000, 0.411890120000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.759649373333333, 0.085109450000000, 0.411890120000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.092982706666667, 0.085109450000000, 0.911890120000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.426316040000000, 0.085109450000000, 0.911890120000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.759649373333333, 0.085109450000000, 0.911890120000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.240350626666667, 0.914890550000000, 0.088109880000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.573683960000000, 0.914890550000000, 0.088109880000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.907017293333333, 0.914890550000000, 0.088109880000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.240350626666667, 0.914890550000000, 0.588109880000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.573683960000000, 0.914890550000000, 0.588109880000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.907017293333333, 0.914890550000000, 0.588109880000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.240350626666667, 0.585109450000000, 0.338109880000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.573683960000000, 0.585109450000000, 0.338109880000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.907017293333333, 0.585109450000000, 0.338109880000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.240350626666667, 0.585109450000000, 0.838109880000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.573683960000000, 0.585109450000000, 0.838109880000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.907017293333333, 0.585109450000000, 0.838109880000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.092982706666667, 0.414890550000000, 0.161890120000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.426316040000000, 0.414890550000000, 0.161890120000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.759649373333333, 0.414890550000000, 0.161890120000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.092982706666667, 0.414890550000000, 0.661890120000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 71 coordinates: [ 0.426316040000000, 0.414890550000000, 0.661890120000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 72 coordinates: [ 0.759649373333333, 0.414890550000000, 0.661890120000000 ] mass: 127.600000 reduced_to: 67 - symbol: S # 73 coordinates: [ 0.091575176666667, 0.595299100000000, 0.316077185000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.424908510000000, 0.595299100000000, 0.316077185000000 ] mass: 32.065000 reduced_to: 73 - 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symbol: S # 129 coordinates: [ 0.915119560000000, 0.075189330000000, 0.187396735000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 130 coordinates: [ 0.248452893333333, 0.075189330000000, 0.687396735000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 131 coordinates: [ 0.581786226666667, 0.075189330000000, 0.687396735000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 132 coordinates: [ 0.915119560000000, 0.075189330000000, 0.687396735000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 133 coordinates: [ 0.077505046666667, 0.247284070000000, 0.310755370000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 134 coordinates: [ 0.410838380000000, 0.247284070000000, 0.310755370000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 135 coordinates: [ 0.744171713333333, 0.247284070000000, 0.310755370000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 136 coordinates: [ 0.077505046666667, 0.247284070000000, 0.810755370000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 137 coordinates: [ 0.410838380000000, 0.247284070000000, 0.810755370000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 138 coordinates: [ 0.744171713333333, 0.247284070000000, 0.810755370000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 139 coordinates: [ 0.255828286666667, 0.752715930000000, 0.189244630000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 140 coordinates: [ 0.589161620000000, 0.752715930000000, 0.189244630000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 141 coordinates: [ 0.922494953333333, 0.752715930000000, 0.189244630000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 142 coordinates: [ 0.255828286666667, 0.752715930000000, 0.689244630000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 143 coordinates: [ 0.589161620000000, 0.752715930000000, 0.689244630000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 144 coordinates: [ 0.922494953333333, 0.752715930000000, 0.689244630000000 ] mass: 32.065000 reduced_to: 139born_effective_charge:- # 1 (Li) - [ 1.424876360000000, 0.007075980000000, -0.008287550000000 ] - [ -0.004955130000000, 1.612176420000000, 0.220501670000000 ] - [ 0.005768900000000, -0.108909110000000, 1.174169350000000 ]- # 2 (Li) - [ 1.424876360000000, -0.007075980000000, -0.008287550000000 ] - [ 0.004955130000000, 1.612176420000000, -0.220501670000000 ] - [ 0.005768900000000, 0.108909110000000, 1.174169350000000 ]- # 3 (Li) - [ 1.424876360000000, 0.007075980000000, -0.008287550000000 ] - [ -0.004955130000000, 1.612176420000000, 0.220501670000000 ] - [ 0.005768900000000, -0.108909110000000, 1.174169350000000 ]- # 4 (Li) - [ 1.424876360000000, -0.007075980000000, -0.008287550000000 ] - [ 0.004955130000000, 1.612176420000000, -0.220501670000000 ] - [ 0.005768900000000, 0.108909110000000, 1.174169350000000 ]- # 5 (Li) - [ 1.406942390000000, 0.129044480000000, -0.108509680000000 ] - [ 0.018072920000000, 1.031711860000000, 0.057879800000000 ] - [ -0.037208980000000, -0.058845450000000, 1.302336280000000 ]- # 6 (Li) - [ 1.406942390000000, -0.129044480000000, -0.108509680000000 ] - [ -0.018072920000000, 1.031711860000000, -0.057879800000000 ] - [ -0.037208980000000, 0.058845450000000, 1.302336280000000 ]- # 7 (Li) - [ 1.406942390000000, 0.129044480000000, -0.108509680000000 ] - [ 0.018072920000000, 1.031711860000000, 0.057879800000000 ] - [ -0.037208980000000, -0.058845450000000, 1.302336280000000 ]- # 8 (Li) - [ 1.406942390000000, -0.129044480000000, -0.108509680000000 ] - [ -0.018072920000000, 1.031711860000000, -0.057879800000000 ] - [ -0.037208980000000, 0.058845450000000, 1.302336280000000 ]- # 9 (Te) - [ 3.261304590000000, -0.142334740000000, 1.518275330000000 ] - [ -0.711953600000000, 4.320446170000000, 0.235818800000000 ] - [ 1.009636060000000, -0.428850810000000, 4.246506170000000 ]- # 10 (Te) - [ 3.261304590000000, -0.142334740000000, 1.518275330000000 ] - [ -0.711953600000000, 4.320446170000000, 0.235818800000000 ] - [ 1.009636060000000, -0.428850810000000, 4.246506170000000 ]- # 11 (Te) - [ 3.261304590000000, 0.142334740000000, 1.518275330000000 ] - [ 0.711953600000000, 4.320446170000000, -0.235818800000000 ] - [ 1.009636060000000, 0.428850810000000, 4.246506170000000 ]- # 12 (Te) - [ 3.261304590000000, 0.142334740000000, 1.518275330000000 ] - [ 0.711953600000000, 4.320446170000000, -0.235818800000000 ] - [ 1.009636060000000, 0.428850810000000, 4.246506170000000 ]- # 13 (S) - [ -4.759685360000000, 0.040016540000000, -0.730322810000000 ] - [ -0.290357290000000, -1.889073560000000, -0.482671080000000 ] - [ -0.816490730000000, -0.683949060000000, -2.044068500000000 ]- # 14 (S) - [ -4.759685360000000, -0.040016540000000, -0.730322810000000 ] - [ 0.290357290000000, -1.889073560000000, 0.482671080000000 ] - [ -0.816490730000000, 0.683949060000000, -2.044068500000000 ]- # 15 (S) - [ -0.527535720000000, 0.289418980000000, -0.329928300000000 ] - [ -0.134582260000000, -2.309825550000000, 1.214481470000000 ] - [ 0.088322520000000, 0.938418640000000, -2.103769700000000 ]- # 16 (S) - [ -0.527535720000000, 0.289418980000000, -0.329928300000000 ] - [ -0.134582260000000, -2.309825550000000, 1.214481470000000 ] - [ 0.088322520000000, 0.938418640000000, -2.103769700000000 ]- # 17 (S) - [ -0.805902270000000, -0.291885340000000, -0.341227000000000 ] - [ -0.188362450000000, -2.765435350000000, -0.886555450000000 ] - [ -0.250027780000000, -1.338435000000000, -2.575173590000000 ]- # 18 (S) - [ -0.805902270000000, -0.291885340000000, -0.341227000000000 ] - [ -0.188362450000000, -2.765435350000000, -0.886555450000000 ] - [ -0.250027780000000, -1.338435000000000, -2.575173590000000 ]- # 19 (S) - [ -4.759685360000000, 0.040016540000000, -0.730322810000000 ] - [ -0.290357290000000, -1.889073560000000, -0.482671080000000 ] - [ -0.816490730000000, -0.683949060000000, -2.044068500000000 ]- # 20 (S) - [ -4.759685360000000, -0.040016540000000, -0.730322810000000 ] - [ 0.290357290000000, -1.889073560000000, 0.482671080000000 ] - [ -0.816490730000000, 0.683949060000000, -2.044068500000000 ]- # 21 (S) - [ -0.527535720000000, -0.289418980000000, -0.329928300000000 ] - [ 0.134582260000000, -2.309825550000000, -1.214481470000000 ] - [ 0.088322520000000, -0.938418640000000, -2.103769700000000 ]- # 22 (S) - [ -0.527535720000000, -0.289418980000000, -0.329928300000000 ] - [ 0.134582260000000, -2.309825550000000, -1.214481470000000 ] - [ 0.088322520000000, -0.938418640000000, -2.103769700000000 ]- # 23 (S) - [ -0.805902270000000, 0.291885340000000, -0.341227000000000 ] - [ 0.188362450000000, -2.765435350000000, 0.886555450000000 ] - [ -0.250027780000000, 1.338435000000000, -2.575173590000000 ]- # 24 (S) - [ -0.805902270000000, 0.291885340000000, -0.341227000000000 ] - [ 0.188362450000000, -2.765435350000000, 0.886555450000000 ] - [ -0.250027780000000, 1.338435000000000, -2.575173590000000 ]dielectric_constant: - [ 20.011818320000000, 0.000000000000000, 1.419405290000000 ] - [ 0.000000000000000, 9.396814030000000, 0.000000000000000 ] - [ 1.419411790000000, 0.000000000000000, 9.607268090000000 ]displacements:- atom: 1 displacement: [ 0.0099999722252829, 0.0000000000000000, 0.0000235689110908 ] forces: - [ -0.0109618700000000, 0.0143230900000000, 0.0008826600000000 ] - [ 0.0011192900000000, 0.0146673700000000, 0.0002849100000000 ] - [ 0.0010566700000000, 0.0142429200000000, 0.0001880500000000 ] - 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