# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4df4b335-2cc0-40f3-8913-33259c6d4d3c/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 Cs3TiF7 / P4/mbm (127) / materials id 12244](https://mdr.nims.go.jp/datasets/92fbba3d-03e4-43cf-8ad6-5a3bdc141e9f) ## 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: - [ 8.381330910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.381330910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.238915340000000 ] # c points: - symbol: F # 1 coordinates: [ 0.889389440000000, 0.389389440000000, 0.784457490000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.110610560000000, 0.610610560000000, 0.784457490000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.389389440000000, 0.110610560000000, 0.784457490000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.610610560000000, 0.889389440000000, 0.784457490000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.889389440000000, 0.389389440000000, 0.215542510000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.610610560000000, 0.889389440000000, 0.215542510000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.389389440000000, 0.110610560000000, 0.215542510000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.110610560000000, 0.610610560000000, 0.215542510000000 ] 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: [ 0.341649190000000, 0.841649190000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.158350810000000, 0.341649190000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.841649190000000, 0.658350810000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.658350810000000, 0.158350810000000, 0.000000000000000 ] mass: 18.998403 - symbol: Ti # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Cs # 17 coordinates: [ 0.691286230000000, 0.191286230000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.808713770000000, 0.691286230000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.191286230000000, 0.308713770000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.308713770000000, 0.808713770000000, 0.500000000000000 ] mass: 132.905452 - 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 - [ 0.119312793008432, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.119312793008432, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160284271464405 ] # c*unit_cell: lattice: - [ 8.381330910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.381330910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.238915340000000 ] # c points: - symbol: F # 1 coordinates: [ 0.889389440000000, 0.389389440000000, 0.784457490000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.110610560000000, 0.610610560000000, 0.784457490000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.389389440000000, 0.110610560000000, 0.784457490000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.610610560000000, 0.889389440000000, 0.784457490000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.889389440000000, 0.389389440000000, 0.215542510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.610610560000000, 0.889389440000000, 0.215542510000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.389389440000000, 0.110610560000000, 0.215542510000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.110610560000000, 0.610610560000000, 0.215542510000000 ] 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: [ 0.341649190000000, 0.841649190000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.158350810000000, 0.341649190000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.841649190000000, 0.658350810000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.658350810000000, 0.158350810000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.691286230000000, 0.191286230000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.808713770000000, 0.691286230000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.191286230000000, 0.308713770000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.308713770000000, 0.808713770000000, 0.500000000000000 ] mass: 132.905452 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: - [ 8.381330910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.381330910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.477830680000000 ] # c points: - symbol: F # 1 coordinates: [ 0.889389440000000, 0.389389440000000, 0.392228745000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.889389440000000, 0.389389440000000, 0.892228745000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.110610560000000, 0.610610560000000, 0.392228745000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.110610560000000, 0.610610560000000, 0.892228745000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.389389440000000, 0.110610560000000, 0.392228745000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.389389440000000, 0.110610560000000, 0.892228745000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.610610560000000, 0.889389440000000, 0.392228745000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.610610560000000, 0.889389440000000, 0.892228745000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.889389440000000, 0.389389440000000, 0.107771255000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.889389440000000, 0.389389440000000, 0.607771255000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.610610560000000, 0.889389440000000, 0.107771255000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.610610560000000, 0.889389440000000, 0.607771255000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.389389440000000, 0.110610560000000, 0.107771255000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.389389440000000, 0.110610560000000, 0.607771255000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.110610560000000, 0.610610560000000, 0.107771255000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.110610560000000, 0.610610560000000, 0.607771255000000 ] 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: [ 0.341649190000000, 0.841649190000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.341649190000000, 0.841649190000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.158350810000000, 0.341649190000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.158350810000000, 0.341649190000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.841649190000000, 0.658350810000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.841649190000000, 0.658350810000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.658350810000000, 0.158350810000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.658350810000000, 0.158350810000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: Ti # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.691286230000000, 0.191286230000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.691286230000000, 0.191286230000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.808713770000000, 0.691286230000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.808713770000000, 0.691286230000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 37 coordinates: [ 0.191286230000000, 0.308713770000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.191286230000000, 0.308713770000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.308713770000000, 0.808713770000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.308713770000000, 0.808713770000000, 0.750000000000000 ] mass: 132.905452 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) - [ -1.072583440000000, -0.309910920000000, -0.470153780000000 ] - [ -0.309910920000000, -1.072583440000000, -0.470153780000000 ] - [ -0.493523670000000, -0.493523670000000, -1.467353450000000 ]- # 2 (F) - [ -1.072583440000000, -0.309910920000000, 0.470153780000000 ] - [ -0.309910920000000, -1.072583440000000, 0.470153780000000 ] - [ 0.493523670000000, 0.493523670000000, -1.467353450000000 ]- # 3 (F) - [ -1.072583440000000, 0.309910920000000, -0.470153780000000 ] - [ 0.309910920000000, -1.072583440000000, 0.470153780000000 ] - [ -0.493523670000000, 0.493523670000000, -1.467353450000000 ]- # 4 (F) - [ -1.072583440000000, 0.309910920000000, 0.470153780000000 ] - [ 0.309910920000000, -1.072583440000000, -0.470153780000000 ] - [ 0.493523670000000, -0.493523670000000, -1.467353450000000 ]- # 5 (F) - [ -1.072583440000000, -0.309910920000000, 0.470153780000000 ] - [ -0.309910920000000, -1.072583440000000, 0.470153780000000 ] - [ 0.493523670000000, 0.493523670000000, -1.467353450000000 ]- # 6 (F) - [ -1.072583440000000, 0.309910920000000, -0.470153780000000 ] - [ 0.309910920000000, -1.072583440000000, 0.470153780000000 ] - [ -0.493523670000000, 0.493523670000000, -1.467353450000000 ]- # 7 (F) - [ -1.072583440000000, 0.309910920000000, 0.470153780000000 ] - [ 0.309910920000000, -1.072583440000000, -0.470153780000000 ] - [ 0.493523670000000, -0.493523670000000, -1.467353450000000 ]- # 8 (F) - [ -1.072583440000000, -0.309910920000000, -0.470153780000000 ] - [ -0.309910920000000, -1.072583440000000, -0.470153780000000 ] - [ -0.493523670000000, -0.493523670000000, -1.467353450000000 ]- # 9 (F) - [ -1.319205760000000, -0.030959940000000, 0.000000000000000 ] - [ 0.030959940000000, -1.319205760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286978690000000 ]- # 10 (F) - [ -1.319205760000000, 0.030959940000000, 0.000000000000000 ] - [ -0.030959940000000, -1.319205760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286978690000000 ]- # 11 (F) - [ -1.346000760000000, -0.556274260000000, 0.000000000000000 ] - [ -0.556274260000000, -1.346000760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.826101290000000 ]- # 12 (F) - [ -1.346000760000000, 0.556274260000000, 0.000000000000000 ] - [ 0.556274260000000, -1.346000760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.826101290000000 ]- # 13 (F) - [ -1.346000760000000, 0.556274260000000, 0.000000000000000 ] - [ 0.556274260000000, -1.346000760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.826101290000000 ]- # 14 (F) - [ -1.346000760000000, -0.556274260000000, 0.000000000000000 ] - [ -0.556274260000000, -1.346000760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.826101290000000 ]- # 15 (Ti) - [ 4.226409550000000, 0.085430180000000, 0.000000000000000 ] - [ 0.085430180000000, 4.226409550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.588044090000000 ]- # 16 (Ti) - [ 4.226409550000000, -0.085430180000000, 0.000000000000000 ] - [ -0.085430180000000, 4.226409550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.588044090000000 ]- # 17 (Cs) - [ 1.362898280000000, 0.054277070000000, 0.000000000000000 ] - [ 0.054277080000000, 1.362898280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.438826570000000 ]- # 18 (Cs) - [ 1.362898280000000, -0.054277080000000, 0.000000000000000 ] - [ -0.054277070000000, 1.362898280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.438826570000000 ]- # 19 (Cs) - [ 1.362898280000000, -0.054277080000000, 0.000000000000000 ] - [ -0.054277070000000, 1.362898280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.438826570000000 ]- # 20 (Cs) - [ 1.362898280000000, 0.054277070000000, 0.000000000000000 ] - [ 0.054277080000000, 1.362898280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.438826570000000 ]- # 21 (Cs) - [ 1.349334920000000, 0.033279680000000, 0.000000000000000 ] - [ -0.033279680000000, 1.349334920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.342897820000000 ]- # 22 (Cs) - [ 1.349334920000000, -0.033279680000000, 0.000000000000000 ] - [ 0.033279680000000, 1.349334920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.342897820000000 ]dielectric_constant: - [ 2.447631680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.447631680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.510373220000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0593545700000000, -0.0374014300000000, -0.0483469400000000 ] - [ 0.0000965000000000, 0.0002188500000000, 0.0011368700000000 ] - [ 0.0078919100000000, 0.0113723700000000, -0.0009565700000000 ] - [ -0.0004495400000000, -0.0003433700000000, 0.0013527700000000 ] - [ 0.0011844700000000, -0.0002073000000000, 0.0004405900000000 ] - [ 0.0005608800000000, -0.0003863800000000, 0.0013051500000000 ] - [ 0.0004802400000000, 0.0002057000000000, -0.0001853400000000 ] - [ -0.0002364300000000, 0.0003856400000000, 0.0011955900000000 ] - [ -0.0008843600000000, -0.0003947700000000, 0.0006338400000000 ] - [ -0.0051892000000000, -0.0021240200000000, 0.0004731700000000 ] - [ 0.0006113400000000, 0.0001789200000000, 0.0004390400000000 ] - [ -0.0002036900000000, 0.0005760900000000, -0.0012065900000000 ] - [ 0.0008508700000000, -0.0001822200000000, -0.0004126000000000 ] - [ 0.0010947400000000, -0.0005774500000000, -0.0013367400000000 ] - [ -0.0004108500000000, -0.0000220400000000, -0.0006468100000000 ] - [ 0.0071337800000000, 0.0047131100000000, 0.0067286000000000 ] - [ -0.0013216400000000, -0.0000418900000000, -0.0002757500000000 ] - [ -0.0001997500000000, 0.0000278000000000, 0.0002905700000000 ] - [ 0.0021319600000000, -0.0006155400000000, 0.0007172000000000 ] - [ 0.0002464800000000, -0.0000727400000000, -0.0000274000000000 ] - [ 0.0000854100000000, -0.0000034300000000, 0.0002029400000000 ] - [ 0.0012039700000000, 0.0008421500000000, -0.0001875700000000 ] - [ -0.0000937400000000, -0.0000049500000000, 0.0000894600000000 ] - [ 0.0121393100000000, -0.0028438400000000, 0.0085258100000000 ] - [ -0.0004070200000000, 0.0002947900000000, 0.0004109800000000 ] - [ -0.0067681300000000, -0.0010036500000000, -0.0034058900000000 ] - [ 0.0004796900000000, 0.0004214800000000, 0.0006820900000000 ] - [ 0.0027413300000000, 0.0032645100000000, -0.0017023800000000 ] - [ -0.0012841000000000, -0.0002256900000000, -0.0020857100000000 ] - [ -0.0040085800000000, -0.0022573600000000, 0.0019871300000000 ] - [ 0.0013789400000000, 0.0002723200000000, -0.0018301300000000 ] - [ 0.0393925800000000, 0.0237631000000000, 0.0355412100000000 ] - [ 0.0007415800000000, 0.0002993900000000, 0.0008406900000000 ] - [ -0.0003592200000000, -0.0004702000000000, -0.0000086900000000 ] - [ 0.0016510300000000, 0.0003579200000000, -0.0001666500000000 ] - [ 0.0012321400000000, -0.0008473300000000, -0.0005199000000000 ] - [ 0.0011975100000000, 0.0009096900000000, 0.0001122400000000 ] - [ -0.0009969400000000, 0.0011217600000000, -0.0011021600000000 ] - [ -0.0002226300000000, 0.0001498700000000, 0.0006527800000000 ] - [ 0.0000533800000000, 0.0001917700000000, -0.0005606100000000 ] - [ -0.0002558500000000, 0.0000626000000000, -0.0005408000000000 ] - [ -0.0033374100000000, 0.0007293700000000, 0.0016082400000000 ] - [ 0.0002593500000000, 0.0000050400000000, -0.0004699600000000 ] - [ 0.0011442600000000, -0.0003386200000000, 0.0006082200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0590784200000000, 0.0367610800000000, 0.0482730300000000 ] - [ 0.0001640000000000, 0.0000450400000000, 0.0001007900000000 ] - [ -0.0080806200000000, -0.0114552500000000, 0.0021979900000000 ] - 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