# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b55a3508-447e-4ff5-a68f-f2800fac1d2d/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 BaGaF5 / P2_12_12_1 (19) / materials id 541629](https://mdr.nims.go.jp/datasets/07fc1fd6-c44c-4f28-bad3-8c8cc06b0d18) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.976908050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.661472510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.929615979999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.723711570000000, 0.655449690000000, 0.658416230000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.223711570000000, 0.844550310000000, 0.341583770000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.276288430000000, 0.155449690000000, 0.841583770000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.776288430000000, 0.344550310000000, 0.158416230000000 ] mass: 137.327000 - symbol: Ga # 5 coordinates: [ 0.314564020000000, 0.142850270000000, 0.585594750000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.814564020000000, 0.357149730000000, 0.414405250000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.685435980000000, 0.642850270000000, 0.914405250000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.185435980000000, 0.857149730000000, 0.085594750000000 ] mass: 69.723000 - symbol: F # 9 coordinates: [ 0.959259210000000, 0.608329190000000, 0.483431090000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.459259210000000, 0.891670810000000, 0.516568910000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.040740790000000, 0.108329190000000, 0.016568910000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.540740790000000, 0.391670810000000, 0.983431090000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.651621310000000, 0.571320240000000, 0.328049410000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.151621310000000, 0.928679760000000, 0.671950590000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.348378690000000, 0.071320240000000, 0.171950590000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.848378690000000, 0.428679760000000, 0.828049410000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.187083310000000, 0.402623700000000, 0.654993850000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.687083310000000, 0.097376300000000, 0.345006150000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.812916690000000, 0.902623700000000, 0.845006150000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.312916690000000, 0.597376300000000, 0.154993850000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.610403440000000, 0.146787640000000, 0.672686710000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.110403440000000, 0.353212360000000, 0.327313290000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.389596560000000, 0.646787640000000, 0.827313290000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.889596560000000, 0.853212360000000, 0.172686710000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.515074710000000, 0.363680650000000, 0.503395550000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.015074710000000, 0.136319350000000, 0.496604450000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.484925290000000, 0.863680650000000, 0.996604450000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.984925290000000, 0.636319350000000, 0.003395550000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.200927963698264, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Ga # 7 coordinates: [ 0.685435980000000, 0.642850270000000, 0.914405250000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.185435980000000, 0.857149730000000, 0.085594750000000 ] mass: 69.723000 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.959259210000000, 0.608329190000000, 0.483431090000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.459259210000000, 0.891670810000000, 0.516568910000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.040740790000000, 0.108329190000000, 0.016568910000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.540740790000000, 0.391670810000000, 0.983431090000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.651621310000000, 0.571320240000000, 0.328049410000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.151621310000000, 0.928679760000000, 0.671950590000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.348378690000000, 0.071320240000000, 0.171950590000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.848378690000000, 0.428679760000000, 0.828049410000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.187083310000000, 0.402623700000000, 0.654993850000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.687083310000000, 0.097376300000000, 0.345006150000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.812916690000000, 0.902623700000000, 0.845006150000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.312916690000000, 0.597376300000000, 0.154993850000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.610403440000000, 0.146787640000000, 0.672686710000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.110403440000000, 0.353212360000000, 0.327313290000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.389596560000000, 0.646787640000000, 0.827313290000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.889596560000000, 0.853212360000000, 0.172686710000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.515074710000000, 0.363680650000000, 0.503395550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.015074710000000, 0.136319350000000, 0.496604450000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.484925290000000, 0.863680650000000, 0.996604450000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.984925290000000, 0.636319350000000, 0.003395550000000 ] mass: 18.998403 reduced_to: 28supercell: lattice: - [ 9.953816099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.322945020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.929615979999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.361855785000000, 0.327724845000000, 0.658416230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.861855785000000, 0.327724845000000, 0.658416230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.361855785000000, 0.827724845000000, 0.658416230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.861855785000000, 0.827724845000000, 0.658416230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.111855785000000, 0.422275155000000, 0.341583770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.611855785000000, 0.422275155000000, 0.341583770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.111855785000000, 0.922275155000000, 0.341583770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.611855785000000, 0.922275155000000, 0.341583770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.138144215000000, 0.077724845000000, 0.841583770000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.638144215000000, 0.077724845000000, 0.841583770000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.138144215000000, 0.577724845000000, 0.841583770000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.638144215000000, 0.577724845000000, 0.841583770000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.388144215000000, 0.172275155000000, 0.158416230000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.888144215000000, 0.172275155000000, 0.158416230000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.388144215000000, 0.672275155000000, 0.158416230000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.888144215000000, 0.672275155000000, 0.158416230000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.157282010000000, 0.071425135000000, 0.585594750000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.657282010000000, 0.071425135000000, 0.585594750000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.157282010000000, 0.571425135000000, 0.585594750000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.657282010000000, 0.571425135000000, 0.585594750000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.407282010000000, 0.178574865000000, 0.414405250000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.907282010000000, 0.178574865000000, 0.414405250000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.407282010000000, 0.678574865000000, 0.414405250000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.907282010000000, 0.678574865000000, 0.414405250000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.342717990000000, 0.321425135000000, 0.914405250000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.842717990000000, 0.321425135000000, 0.914405250000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.342717990000000, 0.821425135000000, 0.914405250000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.842717990000000, 0.821425135000000, 0.914405250000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.092717990000000, 0.428574865000000, 0.085594750000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.592717990000000, 0.428574865000000, 0.085594750000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.092717990000000, 0.928574865000000, 0.085594750000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.592717990000000, 0.928574865000000, 0.085594750000000 ] mass: 69.723000 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.479629605000000, 0.304164595000000, 0.483431090000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.979629605000000, 0.304164595000000, 0.483431090000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.479629605000000, 0.804164595000000, 0.483431090000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.979629605000000, 0.804164595000000, 0.483431090000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.229629605000000, 0.445835405000000, 0.516568910000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.729629605000000, 0.445835405000000, 0.516568910000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.229629605000000, 0.945835405000000, 0.516568910000000 ] mass: 18.998403 reduced_to: 37 - 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symbol: F # 85 coordinates: [ 0.055201720000000, 0.176606180000000, 0.327313290000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.555201720000000, 0.176606180000000, 0.327313290000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.055201720000000, 0.676606180000000, 0.327313290000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.555201720000000, 0.676606180000000, 0.327313290000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.194798280000000, 0.323393820000000, 0.827313290000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.694798280000000, 0.323393820000000, 0.827313290000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.194798280000000, 0.823393820000000, 0.827313290000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.694798280000000, 0.823393820000000, 0.827313290000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.444798280000000, 0.426606180000000, 0.172686710000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.944798280000000, 0.426606180000000, 0.172686710000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.444798280000000, 0.926606180000000, 0.172686710000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.944798280000000, 0.926606180000000, 0.172686710000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.257537355000000, 0.181840325000000, 0.503395550000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.757537355000000, 0.181840325000000, 0.503395550000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.257537355000000, 0.681840325000000, 0.503395550000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.757537355000000, 0.681840325000000, 0.503395550000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.007537355000000, 0.068159675000000, 0.496604450000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.507537355000000, 0.068159675000000, 0.496604450000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.007537355000000, 0.568159675000000, 0.496604450000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.507537355000000, 0.568159675000000, 0.496604450000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.242462645000000, 0.431840325000000, 0.996604450000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.742462645000000, 0.431840325000000, 0.996604450000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.242462645000000, 0.931840325000000, 0.996604450000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.742462645000000, 0.931840325000000, 0.996604450000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.492462645000000, 0.318159675000000, 0.003395550000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.992462645000000, 0.318159675000000, 0.003395550000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.492462645000000, 0.818159675000000, 0.003395550000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.992462645000000, 0.818159675000000, 0.003395550000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.622967240000000, -0.040529040000000, 0.043794420000000 ] - [ -0.027465480000000, 2.687431220000000, -0.019569720000000 ] - [ -0.029330280000000, -0.026171050000000, 2.742312630000000 ]- # 2 (Ba) - [ 2.622967240000000, 0.040529040000000, -0.043794420000000 ] - [ 0.027465480000000, 2.687431220000000, -0.019569720000000 ] - [ 0.029330280000000, -0.026171050000000, 2.742312630000000 ]- # 3 (Ba) - [ 2.622967240000000, 0.040529040000000, 0.043794420000000 ] - [ 0.027465480000000, 2.687431220000000, 0.019569720000000 ] - [ -0.029330280000000, 0.026171050000000, 2.742312630000000 ]- # 4 (Ba) - [ 2.622967240000000, -0.040529040000000, -0.043794420000000 ] - [ -0.027465480000000, 2.687431220000000, 0.019569720000000 ] - [ 0.029330280000000, 0.026171050000000, 2.742312630000000 ]- # 5 (Ga) - [ 2.924874920000000, 0.148177690000000, -0.064273760000000 ] - [ -0.033789610000000, 2.905117480000000, -0.076112240000000 ] - [ 0.090377920000000, -0.052290360000000, 3.097281770000000 ]- # 6 (Ga) - [ 2.924874920000000, -0.148177690000000, 0.064273760000000 ] - [ 0.033789610000000, 2.905117480000000, -0.076112240000000 ] - [ -0.090377920000000, -0.052290360000000, 3.097281770000000 ]- # 7 (Ga) - [ 2.924874920000000, -0.148177690000000, -0.064273760000000 ] - [ 0.033789610000000, 2.905117480000000, 0.076112240000000 ] - [ 0.090377920000000, 0.052290360000000, 3.097281770000000 ]- # 8 (Ga) - [ 2.924874920000000, 0.148177690000000, 0.064273760000000 ] - [ -0.033789610000000, 2.905117480000000, 0.076112240000000 ] - [ -0.090377920000000, 0.052290360000000, 3.097281770000000 ]- # 9 (F) - [ -0.904652260000000, -0.192359300000000, 0.138783690000000 ] - [ -0.213996340000000, -1.107723330000000, -0.092210370000000 ] - [ 0.167200670000000, -0.099528850000000, -1.294532390000000 ]- # 10 (F) - [ -0.904652260000000, 0.192359300000000, -0.138783690000000 ] - [ 0.213996340000000, -1.107723330000000, -0.092210370000000 ] - [ -0.167200670000000, -0.099528850000000, -1.294532390000000 ]- # 11 (F) - [ -0.904652260000000, 0.192359300000000, 0.138783690000000 ] - [ 0.213996340000000, -1.107723330000000, 0.092210370000000 ] - [ 0.167200670000000, 0.099528850000000, -1.294532390000000 ]- # 12 (F) - [ -0.904652260000000, -0.192359300000000, -0.138783690000000 ] - [ -0.213996340000000, -1.107723330000000, 0.092210370000000 ] - [ -0.167200670000000, 0.099528850000000, -1.294532390000000 ]- # 13 (F) - [ -1.166550300000000, 0.328246840000000, -0.078328870000000 ] - [ 0.338390340000000, -1.158116850000000, 0.100285820000000 ] - [ -0.075739210000000, 0.085530360000000, -1.157255820000000 ]- # 14 (F) - [ -1.166550300000000, -0.328246840000000, 0.078328870000000 ] - [ -0.338390340000000, -1.158116850000000, 0.100285820000000 ] - [ 0.075739210000000, 0.085530360000000, -1.157255820000000 ]- # 15 (F) - [ -1.166550300000000, -0.328246840000000, -0.078328870000000 ] - [ -0.338390340000000, -1.158116850000000, -0.100285820000000 ] - [ -0.075739210000000, -0.085530360000000, -1.157255820000000 ]- # 16 (F) - [ -1.166550300000000, 0.328246840000000, 0.078328870000000 ] - [ 0.338390340000000, -1.158116850000000, -0.100285820000000 ] - [ 0.075739210000000, -0.085530360000000, -1.157255820000000 ]- # 17 (F) - [ -1.165043970000000, 0.223062340000000, 0.090697130000000 ] - [ 0.252719190000000, -1.190434640000000, -0.147512940000000 ] - [ 0.054605610000000, -0.131503320000000, -1.017498580000000 ]- # 18 (F) - [ -1.165043970000000, -0.223062340000000, -0.090697130000000 ] - [ -0.252719190000000, -1.190434640000000, -0.147512940000000 ] - [ -0.054605610000000, -0.131503320000000, -1.017498580000000 ]- # 19 (F) - [ -1.165043970000000, -0.223062340000000, 0.090697130000000 ] - [ -0.252719190000000, -1.190434640000000, 0.147512940000000 ] - [ 0.054605610000000, 0.131503320000000, -1.017498580000000 ]- # 20 (F) - [ -1.165043970000000, 0.223062340000000, -0.090697130000000 ] - [ 0.252719190000000, -1.190434640000000, 0.147512940000000 ] - [ -0.054605610000000, 0.131503320000000, -1.017498580000000 ]- # 21 (F) - [ -1.090401060000000, 0.000748890000000, -0.103970800000000 ] - [ 0.005110320000000, -1.190886950000000, 0.005637790000000 ] - [ -0.119700970000000, -0.009215140000000, -1.114996990000000 ]- # 22 (F) - [ -1.090401060000000, -0.000748890000000, 0.103970800000000 ] - [ -0.005110320000000, -1.190886950000000, 0.005637790000000 ] - [ 0.119700970000000, -0.009215140000000, -1.114996990000000 ]- # 23 (F) - [ -1.090401060000000, -0.000748890000000, -0.103970800000000 ] - [ -0.005110320000000, -1.190886950000000, -0.005637790000000 ] - [ -0.119700970000000, 0.009215140000000, -1.114996990000000 ]- # 24 (F) - [ -1.090401060000000, 0.000748890000000, 0.103970800000000 ] - [ 0.005110320000000, -1.190886950000000, -0.005637790000000 ] - [ 0.119700970000000, 0.009215140000000, -1.114996990000000 ]- # 25 (F) - [ -1.221194590000000, -0.251706440000000, 0.443630270000000 ] - [ -0.273162340000000, -0.945386900000000, 0.142133910000000 ] - [ 0.437149210000000, 0.131503620000000, -1.255310640000000 ]- # 26 (F) - [ -1.221194590000000, 0.251706440000000, -0.443630270000000 ] - [ 0.273162340000000, -0.945386900000000, 0.142133910000000 ] - [ -0.437149210000000, 0.131503620000000, -1.255310640000000 ]- # 27 (F) - [ -1.221194590000000, 0.251706440000000, 0.443630270000000 ] - [ 0.273162340000000, -0.945386900000000, -0.142133910000000 ] - [ 0.437149210000000, -0.131503620000000, -1.255310640000000 ]- # 28 (F) - [ -1.221194590000000, -0.251706440000000, -0.443630270000000 ] - [ -0.273162340000000, -0.945386900000000, -0.142133910000000 ] - [ -0.437149210000000, -0.131503620000000, -1.255310640000000 ]dielectric_constant: - [ 2.415804030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.447309740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.486885440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0507600300000000, 0.0012129700000000, -0.0014396100000000 ] - 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