# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0327cee7-2f41-4094-9851-9ad549cbd0b1/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 CsRb2SiF7 / P4/mbm (127) / materials id 7380](https://mdr.nims.go.jp/datasets/fe001274-a8a2-4970-bd3a-e49d3f22293f) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.053189170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.053189170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.859254760000000 ] # c points: - symbol: F # 1 coordinates: [ 0.894439120000000, 0.394439120000000, 0.791715680000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.105560880000000, 0.605560880000000, 0.791715680000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.394439120000000, 0.105560880000000, 0.791715680000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.605560880000000, 0.894439120000000, 0.791715680000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.894439120000000, 0.394439120000000, 0.208284320000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.605560880000000, 0.894439120000000, 0.208284320000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.394439120000000, 0.105560880000000, 0.208284320000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.105560880000000, 0.605560880000000, 0.208284320000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.350336510000000, 0.850336510000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.149663490000000, 0.350336510000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.850336510000000, 0.649663490000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.649663490000000, 0.149663490000000, 0.000000000000000 ] mass: 18.998403 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Rb # 17 coordinates: [ 0.693755790000000, 0.193755790000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.306244210000000, 0.806244210000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.806244210000000, 0.693755790000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.193755790000000, 0.306244210000000, 0.500000000000000 ] mass: 85.467800 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.124174408286003, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124174408286003, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170670168982378 ] # c*unit_cell: lattice: - [ 8.053189170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.053189170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.859254760000000 ] # c points: - symbol: F # 1 coordinates: [ 0.894439120000000, 0.394439120000000, 0.791715680000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.105560880000000, 0.605560880000000, 0.791715680000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.394439120000000, 0.105560880000000, 0.791715680000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.605560880000000, 0.894439120000000, 0.791715680000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.894439120000000, 0.394439120000000, 0.208284320000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.605560880000000, 0.894439120000000, 0.208284320000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.394439120000000, 0.105560880000000, 0.208284320000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.105560880000000, 0.605560880000000, 0.208284320000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.350336510000000, 0.850336510000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.149663490000000, 0.350336510000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.850336510000000, 0.649663490000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.649663490000000, 0.149663490000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.693755790000000, 0.193755790000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.306244210000000, 0.806244210000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.806244210000000, 0.693755790000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.193755790000000, 0.306244210000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 8.053189170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.053189170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.718509520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.894439120000000, 0.394439120000000, 0.395857840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.894439120000000, 0.394439120000000, 0.895857840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.105560880000000, 0.605560880000000, 0.395857840000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.105560880000000, 0.605560880000000, 0.895857840000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.394439120000000, 0.105560880000000, 0.395857840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.394439120000000, 0.105560880000000, 0.895857840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.605560880000000, 0.894439120000000, 0.395857840000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.605560880000000, 0.894439120000000, 0.895857840000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.894439120000000, 0.394439120000000, 0.104142160000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.894439120000000, 0.394439120000000, 0.604142160000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.605560880000000, 0.894439120000000, 0.104142160000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.605560880000000, 0.894439120000000, 0.604142160000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.394439120000000, 0.105560880000000, 0.104142160000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.394439120000000, 0.105560880000000, 0.604142160000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.105560880000000, 0.605560880000000, 0.104142160000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.105560880000000, 0.605560880000000, 0.604142160000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.350336510000000, 0.850336510000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.350336510000000, 0.850336510000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.149663490000000, 0.350336510000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.149663490000000, 0.350336510000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.850336510000000, 0.649663490000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.850336510000000, 0.649663490000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.649663490000000, 0.149663490000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.649663490000000, 0.149663490000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Rb # 33 coordinates: [ 0.693755790000000, 0.193755790000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.693755790000000, 0.193755790000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.306244210000000, 0.806244210000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.306244210000000, 0.806244210000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 37 coordinates: [ 0.806244210000000, 0.693755790000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.806244210000000, 0.693755790000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.193755790000000, 0.306244210000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.193755790000000, 0.306244210000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Cs # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 43born_effective_charge:- # 1 (F) - [ -0.962400150000000, -0.119498870000000, -0.209425790000000 ] - [ -0.119498870000000, -0.962400150000000, -0.209425790000000 ] - [ -0.206463500000000, -0.206463500000000, -1.082545540000000 ]- # 2 (F) - [ -0.962400150000000, -0.119498870000000, 0.209425790000000 ] - [ -0.119498870000000, -0.962400150000000, 0.209425790000000 ] - [ 0.206463500000000, 0.206463500000000, -1.082545540000000 ]- # 3 (F) - [ -0.962400150000000, 0.119498870000000, -0.209425790000000 ] - [ 0.119498870000000, -0.962400150000000, 0.209425790000000 ] - [ -0.206463500000000, 0.206463500000000, -1.082545540000000 ]- # 4 (F) - [ -0.962400150000000, 0.119498870000000, 0.209425790000000 ] - [ 0.119498870000000, -0.962400150000000, -0.209425790000000 ] - [ 0.206463500000000, -0.206463500000000, -1.082545540000000 ]- # 5 (F) - [ -0.962400150000000, -0.119498870000000, 0.209425790000000 ] - [ -0.119498870000000, -0.962400150000000, 0.209425790000000 ] - [ 0.206463500000000, 0.206463500000000, -1.082545540000000 ]- # 6 (F) - [ -0.962400150000000, 0.119498870000000, -0.209425790000000 ] - [ 0.119498870000000, -0.962400150000000, 0.209425790000000 ] - [ -0.206463500000000, 0.206463500000000, -1.082545540000000 ]- # 7 (F) - [ -0.962400150000000, 0.119498870000000, 0.209425790000000 ] - [ 0.119498870000000, -0.962400150000000, -0.209425790000000 ] - [ 0.206463500000000, -0.206463500000000, -1.082545540000000 ]- # 8 (F) - [ -0.962400150000000, -0.119498870000000, -0.209425790000000 ] - [ -0.119498870000000, -0.962400150000000, -0.209425790000000 ] - [ -0.206463500000000, -0.206463500000000, -1.082545540000000 ]- # 9 (F) - [ -1.135418140000000, -0.014293370000000, 0.000000000000000 ] - [ 0.014293370000000, -1.135418150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453395910000000 ]- # 10 (F) - [ -1.135418140000000, 0.014293370000000, 0.000000000000000 ] - [ -0.014293370000000, -1.135418150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453395910000000 ]- # 11 (F) - [ -1.089722580000000, -0.181942830000000, 0.000000000000000 ] - [ -0.181942830000000, -1.089722580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837108590000000 ]- # 12 (F) - [ -1.089722580000000, 0.181942830000000, 0.000000000000000 ] - [ 0.181942830000000, -1.089722580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837108590000000 ]- # 13 (F) - [ -1.089722580000000, 0.181942830000000, 0.000000000000000 ] - [ 0.181942830000000, -1.089722580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837108590000000 ]- # 14 (F) - [ -1.089722580000000, -0.181942830000000, 0.000000000000000 ] - [ -0.181942830000000, -1.089722580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837108590000000 ]- # 15 (Si) - [ 3.387703950000000, 0.035014470000000, 0.000000000000000 ] - [ 0.035014470000000, 3.387703950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.443535200000000 ]- # 16 (Si) - [ 3.387703950000000, -0.035014470000000, 0.000000000000000 ] - [ -0.035014470000000, 3.387703950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.443535200000000 ]- # 17 (Rb) - [ 1.236579600000000, -0.006117610000000, 0.000000000000000 ] - [ -0.006117610000000, 1.236579600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.304230630000000 ]- # 18 (Rb) - [ 1.236579600000000, -0.006117610000000, 0.000000000000000 ] - [ -0.006117610000000, 1.236579600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.304230630000000 ]- # 19 (Rb) - [ 1.236579600000000, 0.006117610000000, 0.000000000000000 ] - [ 0.006117610000000, 1.236579600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.304230630000000 ]- # 20 (Rb) - [ 1.236579600000000, 0.006117610000000, 0.000000000000000 ] - [ 0.006117610000000, 1.236579600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.304230630000000 ]- # 21 (Cs) - [ 1.303600750000000, 0.004901490000000, 0.000000000000000 ] - [ -0.004901490000000, 1.303600740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.405798800000000 ]- # 22 (Cs) - [ 1.303600750000000, -0.004901490000000, 0.000000000000000 ] - [ 0.004901490000000, 1.303600740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.405798800000000 ]dielectric_constant: - [ 2.148115940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.148115940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.189276830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0887227300000000, -0.0375770300000000, -0.0499938600000000 ] - [ -0.0001651100000000, 0.0000223400000000, -0.0000842000000000 ] - [ 0.0162363400000000, 0.0229046400000000, 0.0003779700000000 ] - [ -0.0001224700000000, 0.0000358400000000, -0.0002118800000000 ] - [ 0.0012287200000000, -0.0001566600000000, -0.0003991800000000 ] - [ 0.0002226700000000, -0.0000591500000000, -0.0001399700000000 ] - [ 0.0006447000000000, 0.0001505300000000, -0.0007138000000000 ] - [ 0.0000754500000000, 0.0000574200000000, -0.0001524700000000 ] - [ -0.0008181700000000, -0.0003239400000000, 0.0011997200000000 ] - [ -0.0054972500000000, 0.0004712000000000, -0.0008708000000000 ] - [ 0.0004807300000000, 0.0000718000000000, 0.0009089400000000 ] - [ 0.0003315000000000, 0.0002960200000000, 0.0000153800000000 ] - [ 0.0006209400000000, -0.0000769000000000, 0.0003733100000000 ] - [ 0.0010604500000000, -0.0003037700000000, 0.0000688700000000 ] - [ -0.0003724500000000, -0.0000232300000000, 0.0000988900000000 ] - [ -0.0006028400000000, 0.0016624800000000, 0.0027059600000000 ] - [ -0.0011833300000000, 0.0000540100000000, -0.0003330100000000 ] - [ -0.0001975700000000, -0.0000939700000000, 0.0002669300000000 ] - [ 0.0022821500000000, -0.0005434900000000, 0.0006871600000000 ] - [ 0.0002489900000000, 0.0000480600000000, -0.0001286600000000 ] - [ 0.0003182200000000, 0.0001659000000000, 0.0000689000000000 ] - [ 0.0009694400000000, 0.0004240100000000, 0.0000346600000000 ] - [ -0.0003960000000000, 0.0002132600000000, 0.0000206900000000 ] - [ 0.0255377000000000, -0.0037522700000000, 0.0199114700000000 ] - [ -0.0000979700000000, -0.0001188200000000, 0.0002482800000000 ] - [ -0.0047187200000000, -0.0072176100000000, -0.0041398700000000 ] - [ 0.0001087000000000, 0.0000083500000000, 0.0004514600000000 ] - [ 0.0019572600000000, 0.0021511800000000, -0.0011732800000000 ] - [ -0.0009745600000000, -0.0000930600000000, -0.0008630800000000 ] - [ -0.0035373600000000, -0.0012274000000000, 0.0008466800000000 ] - [ 0.0012319500000000, 0.0002590500000000, -0.0007132900000000 ] - [ 0.0528255000000000, 0.0206472900000000, 0.0303028200000000 ] - [ 0.0012654900000000, 0.0006632900000000, 0.0007626300000000 ] - [ 0.0000737700000000, -0.0000274400000000, 0.0001440200000000 ] - [ -0.0009194200000000, -0.0004814400000000, 0.0007929600000000 ] - [ -0.0002724900000000, -0.0000599700000000, -0.0002789100000000 ] - [ 0.0013606500000000, 0.0007885600000000, -0.0001941200000000 ] - [ 0.0003577700000000, -0.0000869500000000, -0.0000446400000000 ] - [ 0.0013999300000000, 0.0003973000000000, 0.0006231400000000 ] - [ -0.0002277900000000, 0.0002274600000000, -0.0011758800000000 ] - [ -0.0002997900000000, 0.0000384300000000, -0.0003677200000000 ] - [ -0.0034836900000000, 0.0003669100000000, 0.0010874700000000 ] - [ 0.0002793900000000, 0.0000066100000000, -0.0002433600000000 ] - [ 0.0014912700000000, 0.0000911400000000, 0.0002236900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0870242600000000, 0.0363429900000000, 0.0474165300000000 ] - [ 0.0001289100000000, -0.0000624400000000, -0.0007176400000000 ] - [ -0.0159888200000000, -0.0224479500000000, -0.0011705800000000 ] - 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