# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b07b5ef2-0300-4ed8-a028-f1349b9b69e0/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 K2LiAlH6 / Fm-3m (225) / materials id 24411](https://mdr.nims.go.jp/datasets/e828f27e-b019-4ff2-b438-7378995b99b0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.880229895000000, 3.880229895000000 ] # a - [ 3.880229895000000, 0.000000000000000, 3.880229895000000 ] # b - [ 3.880229895000000, 3.880229895000000, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.769799840000000, 0.769799840000000, 0.230200160000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.769799840000000, 0.230200160000000, 0.230200160000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.230200160000000, 0.230200160000000, 0.769799840000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.230200160000000, 0.769799840000000, 0.769799840000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.230200160000000, 0.769799840000000, 0.230200160000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.769799840000000, 0.230200160000000, 0.769799840000000 ] mass: 1.007940 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: K # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.128858344358486, 0.128858344358485, 0.128858344358486 ] # a* - [ 0.128858344358485, -0.128858344358486, 0.128858344358486 ] # b* - [ 0.128858344358486, 0.128858344358486, -0.128858344358486 ] # c*unit_cell: lattice: - [ 7.760459790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.760459790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.760459790000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.230200160000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.269799840000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.730200160000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.769799840000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.230200160000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.269799840000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.230200160000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.269799840000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.730200160000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.769799840000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.730200160000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.769799840000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.730200160000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.769799840000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.230200160000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.269799840000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34supercell: lattice: - [ 7.760459790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.760459790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.760459790000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.230200160000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.269799840000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.730200160000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.769799840000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.230200160000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.269799840000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.230200160000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.269799840000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.730200160000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.769799840000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.730200160000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.769799840000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269799840000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.730200160000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730200160000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.769799840000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.230200160000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.269799840000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0227296400000000, 0.0000000000000000, 0.0000651700000000 ] - [ -0.0001847200000000, 0.0000000000000000, -0.0000613800000000 ] - [ 0.0001277300000000, 0.0000000000000000, -0.0000015400000000 ] - [ 0.0011808000000000, 0.0000000000000000, -0.0007884300000000 ] - [ 0.0004348200000000, 0.0000006200000000, -0.0000001900000000 ] - [ -0.0003220400000000, 0.0000002800000000, 0.0000005500000000 ] - [ -0.0002052200000000, 0.0000000000000000, -0.0000032800000000 ] - [ 0.0031787800000000, 0.0000000000000000, 0.0048186000000000 ] - [ 0.0007317100000000, 0.0000000000000000, 0.0000007200000000 ] - [ 0.0001531700000000, 0.0000000000000000, 0.0000614400000000 ] - [ 0.0004347400000000, -0.0000008300000000, 0.0000003900000000 ] - [ -0.0006512200000000, 0.0000204400000000, -0.0000165600000000 ] - [ 0.0008823000000000, 0.0000000000000000, -0.0000006600000000 ] - [ 0.0001596100000000, 0.0000000000000000, -0.0000601700000000 ] - [ -0.0002997500000000, 0.0000000000000000, 0.0000029600000000 ] - [ 0.0031626900000000, 0.0000000000000000, -0.0047848400000000 ] - [ -0.0006512200000000, -0.0000204400000000, -0.0000165600000000 ] - [ 0.0004347400000000, 0.0000008300000000, 0.0000003900000000 ] - [ 0.0007542800000000, 0.0000000000000000, 0.0000026800000000 ] - [ 0.0011758200000000, 0.0000000000000000, 0.0007840100000000 ] - [ -0.0016405600000000, 0.0000000000000000, -0.0000030100000000 ] - [ -0.0001811800000000, 0.0000000000000000, 0.0000602200000000 ] - [ -0.0003220400000000, -0.0000002800000000, 0.0000005500000000 ] - [ 0.0004348200000000, -0.0000006200000000, -0.0000001900000000 ] - [ 0.0020131700000000, 0.0000000000000000, 0.0000163400000000 ] - [ 0.0001808400000000, 0.0000000000000000, -0.0000022300000000 ] - [ -0.0021677000000000, 0.0000000000000000, 0.0000015300000000 ] - [ -0.0001742800000000, 0.0000000000000000, 0.0000012900000000 ] - [ 0.0112501000000000, 0.0000000000000000, -0.0000683500000000 ] - [ 0.0004713100000000, 0.0000000000000000, 0.0000009500000000 ] - [ -0.0020384300000000, 0.0000000000000000, -0.0000018900000000 ] - [ -0.0003905700000000, 0.0000000000000000, -0.0000029600000000 ] - [ 0.0001337500000000, 0.0002954000000000, 0.0000580900000000 ] - [ 0.0010353600000000, -0.0001567500000000, -0.0004508300000000 ] - [ 0.0010353600000000, 0.0001567500000000, -0.0004508300000000 ] - [ 0.0001337500000000, -0.0002954000000000, 0.0000580900000000 ] - [ 0.0010896800000000, 0.0002165700000000, 0.0004427400000000 ] - [ 0.0001397800000000, -0.0002974100000000, -0.0000527800000000 ] - [ 0.0001397800000000, 0.0002974100000000, -0.0000527800000000 ] - [ 0.0010896800000000, -0.0002165700000000, 0.0004427400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0562782500000000 ] - [ -0.0005158200000000, 0.0000000000000000, 0.0001569000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006557500000000 ] - [ -0.0022871800000000, 0.0000000000000000, 0.0011765900000000 ] - [ 0.0000000000000000, -0.0005158200000000, 0.0001569000000000 ] - [ 0.0000000000000000, -0.0022871800000000, 0.0011765900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017270800000000 ] - [ 0.0049521100000000, 0.0000000000000000, 0.0031715300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010987900000000 ] - [ 0.0005174100000000, 0.0000000000000000, -0.0001835100000000 ] - [ 0.0000000000000000, -0.0005174100000000, -0.0001835100000000 ] - [ 0.0000000000000000, -0.0049521100000000, 0.0031715300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017270800000000 ] - [ -0.0005174100000000, 0.0000000000000000, -0.0001835100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010987900000000 ] - [ -0.0049521100000000, 0.0000000000000000, 0.0031715300000000 ] - [ 0.0000000000000000, 0.0049521100000000, 0.0031715300000000 ] - [ 0.0000000000000000, 0.0005174100000000, -0.0001835100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010008400000000 ] - [ 0.0022871800000000, 0.0000000000000000, 0.0011765900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029823000000000 ] - [ 0.0005158200000000, 0.0000000000000000, 0.0001569000000000 ] - [ 0.0000000000000000, 0.0022871800000000, 0.0011765900000000 ] - [ 0.0000000000000000, 0.0005158200000000, 0.0001569000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015869000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002117800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0311718900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004573300000000 ] - [ 0.0002339700000000, -0.0002339700000000, -0.0010045400000000 ] - [ -0.0000407200000000, 0.0000407200000000, 0.0022170500000000 ] - [ -0.0000407200000000, -0.0000407200000000, 0.0022170500000000 ] - [ 0.0002339700000000, 0.0002339700000000, -0.0010045400000000 ] - [ 0.0000407200000000, 0.0000407200000000, 0.0022170500000000 ] - [ -0.0002339700000000, -0.0002339700000000, -0.0010045400000000 ] - [ -0.0002339700000000, 0.0002339700000000, -0.0010045400000000 ] - [ 0.0000407200000000, -0.0000407200000000, 0.0022170500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0543344300000000 ] - [ 0.0005168700000000, 0.0000000000000000, -0.0001555300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006547800000000 ] - [ 0.0022985300000000, 0.0000000000000000, -0.0011785100000000 ] - [ 0.0000000000000000, 0.0005168700000000, -0.0001555300000000 ] - [ 0.0000000000000000, 0.0022985300000000, -0.0011785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017271400000000 ] - [ -0.0049226000000000, 0.0000000000000000, -0.0031723900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011024600000000 ] - [ -0.0005155700000000, 0.0000000000000000, 0.0001815400000000 ] - [ 0.0000000000000000, 0.0005155700000000, 0.0001815400000000 ] - [ 0.0000000000000000, 0.0049226000000000, -0.0031723900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017271400000000 ] - [ 0.0005155700000000, 0.0000000000000000, 0.0001815400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011024600000000 ] - [ 0.0049226000000000, 0.0000000000000000, -0.0031723900000000 ] - [ 0.0000000000000000, -0.0049226000000000, -0.0031723900000000 ] - [ 0.0000000000000000, -0.0005155700000000, 0.0001815400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010030600000000 ] - [ -0.0022985300000000, 0.0000000000000000, -0.0011785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030145600000000 ] - [ -0.0005168700000000, 0.0000000000000000, -0.0001555300000000 ] - [ 0.0000000000000000, -0.0022985300000000, -0.0011785100000000 ] - [ 0.0000000000000000, -0.0005168700000000, -0.0001555300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012863400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002827400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002827400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002017800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0288567700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000630900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000630900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004526800000000 ] - [ -0.0002368100000000, 0.0002368100000000, 0.0010087500000000 ] - [ 0.0000460700000000, -0.0000460700000000, -0.0022234000000000 ] - [ 0.0000460700000000, 0.0000460700000000, -0.0022234000000000 ] - [ -0.0002368100000000, -0.0002368100000000, 0.0010087500000000 ] - [ -0.0000460700000000, -0.0000460700000000, -0.0022234000000000 ] - [ 0.0002368100000000, 0.0002368100000000, 0.0010087500000000 ] - [ 0.0002368100000000, -0.0002368100000000, 0.0010087500000000 ] - [ -0.0000460700000000, 0.0000460700000000, -0.0022234000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020122900000000, 0.0000000000000000, -0.0000075500000000 ] - [ 0.0002843700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001771500000000, 0.0000000000000000, -0.0000002500000000 ] - [ -0.0012853700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021723300000000, -0.0000023900000000, 0.0000000000000000 ] - [ 0.0020122900000000, -0.0000075500000000, 0.0000000000000000 ] - [ 0.0001787100000000, 0.0000000000000000, -0.0000027300000000 ] - [ 0.0002843700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021723300000000, 0.0000000000000000, -0.0000023900000000 ] - [ -0.0002087500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001771500000000, -0.0000002500000000, 0.0000000000000000 ] - [ 0.0001787100000000, -0.0000027300000000, 0.0000000000000000 ] - [ -0.0021723300000000, 0.0000000000000000, 0.0000023900000000 ] - [ -0.0002091000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001787100000000, 0.0000000000000000, 0.0000027300000000 ] - [ 0.0002750300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001787100000000, 0.0000027300000000, 0.0000000000000000 ] - [ -0.0001771500000000, 0.0000002500000000, 0.0000000000000000 ] - [ -0.0001771500000000, 0.0000000000000000, 0.0000002500000000 ] - [ -0.0015946600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020122900000000, 0.0000000000000000, 0.0000075500000000 ] - [ 0.0002750300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020122900000000, 0.0000075500000000, 0.0000000000000000 ] - [ -0.0021723300000000, 0.0000023900000000, 0.0000000000000000 ] - [ -0.0182255100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002117300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000761300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000761300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007208900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007208900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0124080000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005666400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008743600000000, -0.0018788800000000, 0.0018788800000000 ] - [ 0.0008743600000000, -0.0018788800000000, -0.0018788800000000 ] - [ 0.0008743600000000, 0.0018788800000000, -0.0018788800000000 ] - [ 0.0008743600000000, 0.0018788800000000, 0.0018788800000000 ] - [ 0.0008721600000000, 0.0018914000000000, 0.0018914000000000 ] - [ 0.0008721600000000, 0.0018914000000000, -0.0018914000000000 ] - [ 0.0008721600000000, -0.0018914000000000, -0.0018914000000000 ] - [ 0.0008721600000000, -0.0018914000000000, 0.0018914000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0112497100000000, 0.0000000000000000, 0.0001468600000000 ] - [ 0.0004461200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003902400000000, 0.0000000000000000, 0.0000010600000000 ] - [ -0.0000655200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003902400000000, 0.0000010600000000, 0.0000000000000000 ] - [ 0.0004689000000000, 0.0000027700000000, 0.0000000000000000 ] - [ 0.0004689000000000, 0.0000000000000000, 0.0000027700000000 ] - [ 0.0312319900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020383200000000, 0.0000000000000000, -0.0000043300000000 ] - [ -0.0000655200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020383200000000, -0.0000043300000000, 0.0000000000000000 ] - [ 0.0112497100000000, 0.0001468600000000, 0.0000000000000000 ] - [ -0.0020383200000000, 0.0000000000000000, 0.0000043300000000 ] - [ -0.0000682900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004689000000000, 0.0000000000000000, -0.0000027700000000 ] - [ 0.0287995700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112497100000000, -0.0001468600000000, 0.0000000000000000 ] - [ -0.0020383200000000, 0.0000043300000000, 0.0000000000000000 ] - [ -0.0003902400000000, 0.0000000000000000, -0.0000010600000000 ] - [ -0.0000682900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112497100000000, 0.0000000000000000, -0.0001468600000000 ] - [ 0.0004585500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004689000000000, -0.0000027700000000, 0.0000000000000000 ] - [ -0.0003902400000000, -0.0000010600000000, 0.0000000000000000 ] - [ 0.0007266200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007266200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0124059500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005777700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1262548700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017561000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004427000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004427000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020642400000000, -0.0042182300000000, -0.0042182300000000 ] - [ 0.0020642400000000, -0.0042182300000000, 0.0042182300000000 ] - [ 0.0020642400000000, 0.0042182300000000, 0.0042182300000000 ] - [ 0.0020642400000000, 0.0042182300000000, -0.0042182300000000 ] - [ 0.0020934000000000, 0.0042632200000000, -0.0042632200000000 ] - [ 0.0020934000000000, 0.0042632200000000, 0.0042632200000000 ] - [ 0.0020934000000000, -0.0042632200000000, 0.0042632200000000 ] - [ 0.0020934000000000, -0.0042632200000000, -0.0042632200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001366600000000, 0.0002971600000000, 0.0002351700000000 ] - [ -0.0010026200000000, -0.0000541800000000, -0.0000541800000000 ] - [ 0.0010321100000000, -0.0001587300000000, -0.0000533400000000 ] - [ -0.0010096100000000, -0.0000569700000000, 0.0000569700000000 ] - [ 0.0010321100000000, -0.0000533400000000, -0.0001587300000000 ] - [ 0.0010934600000000, -0.0000328900000000, 0.0002152800000000 ] - [ 0.0010934600000000, 0.0002152800000000, -0.0000328900000000 ] - [ -0.0010026200000000, 0.0000541800000000, 0.0000541800000000 ] - [ 0.0001362200000000, -0.0002966500000000, 0.0002345800000000 ] - [ -0.0010096100000000, 0.0000569700000000, -0.0000569700000000 ] - [ 0.0001362200000000, 0.0002345800000000, -0.0002966500000000 ] - [ 0.0001366600000000, 0.0002351700000000, 0.0002971600000000 ] - [ 0.0010321100000000, 0.0001587300000000, 0.0000533400000000 ] - [ 0.0022181900000000, 0.0004408400000000, -0.0004408400000000 ] - [ 0.0001366600000000, -0.0002971600000000, -0.0002351700000000 ] - [ 0.0022225300000000, 0.0004533800000000, 0.0004533800000000 ] - [ 0.0010934600000000, 0.0000328900000000, -0.0002152800000000 ] - [ 0.0010321100000000, 0.0000533400000000, 0.0001587300000000 ] - [ 0.0001362200000000, 0.0002966500000000, -0.0002345800000000 ] - [ 0.0022181900000000, -0.0004408400000000, 0.0004408400000000 ] - [ 0.0010934600000000, -0.0002152800000000, 0.0000328900000000 ] - [ 0.0022225300000000, -0.0004533800000000, -0.0004533800000000 ] - [ 0.0001366600000000, -0.0002351700000000, -0.0002971600000000 ] - [ 0.0001362200000000, -0.0002345800000000, 0.0002966500000000 ] - [ 0.0008781800000000, -0.0018961600000000, 0.0018961600000000 ] - [ 0.0008781800000000, 0.0018961600000000, -0.0018961600000000 ] - [ 0.0008718200000000, 0.0018757500000000, 0.0018757500000000 ] - [ 0.0008718200000000, -0.0018757500000000, -0.0018757500000000 ] - [ 0.0020882200000000, -0.0042567800000000, -0.0042567800000000 ] - [ 0.0020882200000000, 0.0042567800000000, 0.0042567800000000 ] - [ 0.0020688000000000, 0.0042229700000000, -0.0042229700000000 ] - [ 0.0020688000000000, -0.0042229700000000, 0.0042229700000000 ] - [ -0.0317109100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014882200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003052100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014882200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009809700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0062907100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009809700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004750700000000, 0.0000000000000000, 0.0000000000000000 ]