# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e7f4d41-f199-4f96-9cbf-8e4a45b920f1/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 LiSiBi3O7 / P6_3 (173) / materials id 757777](https://mdr.nims.go.jp/datasets/51a3c659-d884-4289-a24d-deb362e8ba75) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.427388420000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.213694210000000, 7.298332460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.114521130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026217540000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.526217540000000 ] mass: 6.941000 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.172159870000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672159870000000 ] mass: 28.085500 - symbol: Bi # 5 coordinates: [ 0.260714930000000, 0.357128420000000, 0.706465220000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.642871580000000, 0.903586520000000, 0.706465220000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.096413480000000, 0.739285070000000, 0.706465220000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.903586520000000, 0.260714930000000, 0.206465220000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.357128420000000, 0.096413480000000, 0.206465220000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.739285070000000, 0.642871580000000, 0.206465220000000 ] mass: 208.980400 - symbol: O # 11 coordinates: [ 0.146096880000000, 0.227459350000000, 0.320824340000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.469545280000000, 0.596782530000000, 0.048407510000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.127237240000000, 0.530454720000000, 0.048407510000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492332770000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.772540650000000, 0.918637530000000, 0.320824340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.403217470000000, 0.872762760000000, 0.048407510000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.918637530000000, 0.146096880000000, 0.820824340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.081362470000000, 0.853903120000000, 0.320824340000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.596782530000000, 0.127237240000000, 0.548407510000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.227459350000000, 0.081362470000000, 0.820824340000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.992332770000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.872762760000000, 0.469545280000000, 0.548407510000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.530454720000000, 0.403217470000000, 0.548407510000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.853903120000000, 0.772540650000000, 0.820824340000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.118660722572333, 0.068508800112602, 0.000000000000000 ] # a* - [ -0.000000000162586, 0.137017600225204, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.195521726195312 ] # c*unit_cell: lattice: - [ 8.427388420000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.213694210000000, 7.298332460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.114521130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026217540000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.526217540000000 ] mass: 6.941000 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.172159870000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672159870000000 ] mass: 28.085500 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.260714930000000, 0.357128420000000, 0.706465220000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.642871580000000, 0.903586520000000, 0.706465220000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.096413480000000, 0.739285070000000, 0.706465220000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.903586520000000, 0.260714930000000, 0.206465220000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.357128420000000, 0.096413480000000, 0.206465220000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.739285070000000, 0.642871580000000, 0.206465220000000 ] mass: 208.980400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.146096880000000, 0.227459350000000, 0.320824340000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.469545280000000, 0.596782530000000, 0.048407510000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.127237240000000, 0.530454720000000, 0.048407510000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492332770000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.772540650000000, 0.918637530000000, 0.320824340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.403217470000000, 0.872762760000000, 0.048407510000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.918637530000000, 0.146096880000000, 0.820824340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.081362470000000, 0.853903120000000, 0.320824340000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.596782530000000, 0.127237240000000, 0.548407510000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.227459350000000, 0.081362470000000, 0.820824340000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.992332770000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.872762760000000, 0.469545280000000, 0.548407510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.530454720000000, 0.403217470000000, 0.548407510000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.853903120000000, 0.772540650000000, 0.820824340000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 8.427388420000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.213694210000000, 7.298332460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.229042260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013108770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513108770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263108770000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763108770000000 ] mass: 6.941000 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086079935000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.586079935000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.336079935000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836079935000000 ] mass: 28.085500 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.260714930000000, 0.357128420000000, 0.353232610000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.260714930000000, 0.357128420000000, 0.853232610000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.642871580000000, 0.903586520000000, 0.353232610000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.642871580000000, 0.903586520000000, 0.853232610000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 13 coordinates: [ 0.096413480000000, 0.739285070000000, 0.353232610000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.096413480000000, 0.739285070000000, 0.853232610000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.903586520000000, 0.260714930000000, 0.103232610000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.903586520000000, 0.260714930000000, 0.603232610000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 17 coordinates: [ 0.357128420000000, 0.096413480000000, 0.103232610000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.357128420000000, 0.096413480000000, 0.603232610000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.739285070000000, 0.642871580000000, 0.103232610000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.739285070000000, 0.642871580000000, 0.603232610000000 ] mass: 208.980400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.146096880000000, 0.227459350000000, 0.160412170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.146096880000000, 0.227459350000000, 0.660412170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.469545280000000, 0.596782530000000, 0.024203755000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.469545280000000, 0.596782530000000, 0.524203755000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.127237240000000, 0.530454720000000, 0.024203755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.127237240000000, 0.530454720000000, 0.524203755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.246166385000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.746166385000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.772540650000000, 0.918637530000000, 0.160412170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.772540650000000, 0.918637530000000, 0.660412170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.403217470000000, 0.872762760000000, 0.024203755000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.403217470000000, 0.872762760000000, 0.524203755000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.918637530000000, 0.146096880000000, 0.410412170000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.918637530000000, 0.146096880000000, 0.910412170000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.081362470000000, 0.853903120000000, 0.160412170000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.081362470000000, 0.853903120000000, 0.660412170000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.596782530000000, 0.127237240000000, 0.274203755000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.596782530000000, 0.127237240000000, 0.774203755000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.227459350000000, 0.081362470000000, 0.410412170000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.227459350000000, 0.081362470000000, 0.910412170000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496166385000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.996166385000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.872762760000000, 0.469545280000000, 0.274203755000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.872762760000000, 0.469545280000000, 0.774203755000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.530454720000000, 0.403217470000000, 0.274203755000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.530454720000000, 0.403217470000000, 0.774203755000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.853903120000000, 0.772540650000000, 0.410412170000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.853903120000000, 0.772540650000000, 0.910412170000000 ] mass: 15.999400 reduced_to: 47born_effective_charge:- # 1 (Li) - [ 1.019273100000000, -0.010557750000000, 0.000000000000000 ] - [ 0.010557750000000, 1.019273100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.088018720000000 ]- # 2 (Li) - [ 1.019273099988375, -0.010557750023264, 0.000000000000000 ] - [ 0.010557749976736, 1.019273100011624, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.088018720000000 ]- # 3 (Si) - [ 3.145023250000000, -0.468444560000000, 0.000000000000000 ] - [ 0.468444560000000, 3.145023250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.567711080000000 ]- # 4 (Si) - [ 3.145023249484229, -0.468444561032213, 0.000000000000000 ] - [ 0.468444558967788, 3.145023250515771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.567711080000000 ]- # 5 (Bi) - [ 4.464562730000000, 0.192231790000000, -0.023154510000000 ] - [ 0.202169090000000, 5.183437380000000, 0.102198250000000 ] - [ -0.321286020000000, -0.040860790000000, 4.428870850000000 ]- # 6 (Bi) - [ 5.174499308171998, 0.207712985361927, -0.076929025767899 ] - [ 0.217650283652823, 4.473500801828002, -0.071151518751439 ] - [ 0.196029491800798, -0.257811460376920, 4.428870850000000 ]- # 7 (Bi) - [ 4.832938126810314, -0.414850724557838, 0.100083535767899 ] - [ -0.404913424480282, 4.815061983189686, -0.031046731248561 ] - [ 0.125256528199202, 0.298672250376921, 4.428870850000000 ]- # 8 (Bi) - [ 4.832938126810314, -0.414850724557838, -0.100083535767899 ] - [ -0.404913424480282, 4.815061983189686, 0.031046731248561 ] - [ -0.125256528199202, -0.298672250376921, 4.428870850000000 ]- # 9 (Bi) - [ 5.174499308171998, 0.207712985361927, 0.076929025767899 ] - [ 0.217650283652823, 4.473500801828002, 0.071151518751439 ] - [ -0.196029491800798, 0.257811460376920, 4.428870850000000 ]- # 10 (Bi) - [ 4.464562730000000, 0.192231790000000, 0.023154510000000 ] - [ 0.202169090000000, 5.183437380000000, -0.102198250000000 ] - [ 0.321286020000000, 0.040860790000000, 4.428870850000000 ]- # 11 (O) - [ -3.399506510000000, 0.221578410000000, -0.642525190000000 ] - [ 0.457232790000000, -1.753742650000000, -0.602875820000000 ] - [ -0.672468330000000, -0.423822630000000, -2.935994970000000 ]- # 12 (O) - [ -3.510330030000000, 0.004654330000000, -0.168877270000000 ] - [ -0.547769410000000, -2.098000970000000, -0.471344550000000 ] - [ -0.317111420000000, -0.428128800000000, -2.098093430000000 ]- # 13 (O) - [ -2.215907506091643, -0.199565780814675, -0.323757719728875 ] - [ -0.751989523566438, -3.392423493908356, 0.381924281311485 ] - [ -0.212214706275225, 0.488690945325479, -2.098093430000000 ]- # 14 (O) - [ -2.493926260000000, 0.018754230000000, 0.000000000000000 ] - [ -0.018754230000000, -2.493926260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.840077160000000 ]- # 15 (O) - [ -1.871249743343032, 0.425106667408525, 0.843368371516935 ] - [ 0.660761043462550, -3.281999416656968, -0.255005227294759 ] - [ 0.703275328299957, -0.370463342041490, -2.935994970000000 ]- # 16 (O) - [ -2.686258962925092, 1.023547064616692, 0.492634989728875 ] - [ 0.471123321063565, -2.922072037074909, 0.089420268688515 ] - [ 0.529326126275225, -0.060562145325479, -2.098093430000000 ]- # 17 (O) - [ -2.459117487076412, -1.000166645554493, 0.200843181516935 ] - [ -0.764512265870774, -2.694131672923588, -0.857881047294759 ] - [ 0.030806998299957, -0.794285972041490, -2.935994970000000 ]- # 18 (O) - [ -2.459117487076412, -1.000166645554493, -0.200843181516935 ] - [ -0.764512265870774, -2.694131672923588, 0.857881047294759 ] - [ -0.030806998299957, 0.794285972041490, -2.935994970000000 ]- # 19 (O) - [ -2.686258962925092, 1.023547064616692, -0.492634989728875 ] - [ 0.471123321063565, -2.922072037074909, -0.089420268688515 ] - [ -0.529326126275225, 0.060562145325479, -2.098093430000000 ]- # 20 (O) - [ -1.871249743343032, 0.425106667408525, -0.843368371516935 ] - [ 0.660761043462550, -3.281999416656968, 0.255005227294759 ] - [ -0.703275328299957, 0.370463342041490, -2.935994970000000 ]- # 21 (O) - [ -2.493926259979351, 0.018754230041325, 0.000000000000000 ] - [ -0.018754229958675, -2.493926260020649, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.840077160000000 ]- # 22 (O) - [ -2.215907506091643, -0.199565780814675, 0.323757719728875 ] - [ -0.751989523566438, -3.392423493908356, -0.381924281311485 ] - [ 0.212214706275225, -0.488690945325479, -2.098093430000000 ]- # 23 (O) - [ -3.510330030000000, 0.004654330000000, 0.168877270000000 ] - [ -0.547769410000000, -2.098000970000000, 0.471344550000000 ] - [ 0.317111420000000, 0.428128800000000, -2.098093430000000 ]- # 24 (O) - [ -3.399506510000000, 0.221578410000000, 0.642525190000000 ] - [ 0.457232790000000, -1.753742650000000, 0.602875820000000 ] - [ 0.672468330000000, 0.423822630000000, -2.935994970000000 ]dielectric_constant: - [ 5.895855770000000, 0.000042290000000, 0.000000000000000 ] - [ -0.000042290000000, 5.895855780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.592054500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000118661, 0.0000000000000000 ] forces: - [ -0.0510512300000000, -0.0003997200000000, 0.0000985300000000 ] - [ -0.0003939200000000, -0.0000084300000000, -0.0001880200000000 ] - [ -0.0025951300000000, 0.0000893800000000, -0.0002147500000000 ] - [ -0.0025965300000000, -0.0000699700000000, -0.0001658800000000 ] - [ 0.0009331000000000, -0.0004709400000000, -0.0002400400000000 ] - [ 0.0003336800000000, 0.0004261900000000, -0.0002492600000000 ] - [ 0.0001847100000000, 0.0001213700000000, -0.0002434000000000 ] - [ 0.0011460500000000, -0.0001631800000000, -0.0002466500000000 ] - [ -0.0000125300000000, 0.0004345600000000, 0.0001999600000000 ] - [ -0.0046658100000000, 0.0048404400000000, -0.0018832600000000 ] - [ 0.0024901500000000, -0.0000512500000000, -0.0034077800000000 ] - [ 0.0088799000000000, 0.0042465000000000, 0.0061473100000000 ] - [ 0.0008867900000000, -0.0021918100000000, 0.0030906500000000 ] - 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