# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d95a75e-8d7c-408a-b021-94790a182032/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 KRb2RhF6 / Fm-3m (225) / materials id 14036](https://mdr.nims.go.jp/datasets/44ea0f92-b1df-49e2-a3f0-0865fa2f67d8) ## 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, 4.471837275000000, 4.471837275000000 ] # a - [ 4.471837275000000, 0.000000000000000, 4.471837275000000 ] # b - [ 4.471837275000000, 4.471837275000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.779126730000000, 0.779126730000000, 0.220873270000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.220873270000000, 0.779126730000000, 0.220873270000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.779126730000000, 0.220873270000000, 0.779126730000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.220873270000000, 0.779126730000000, 0.779126730000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.220873270000000, 0.220873270000000, 0.779126730000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.779126730000000, 0.220873270000000, 0.220873270000000 ] mass: 18.998403 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rh # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reciprocal_lattice: # without 2pi - [ -0.111810866373710, 0.111810866373710, 0.111810866373710 ] # a* - [ 0.111810866373710, -0.111810866373710, 0.111810866373710 ] # b* - [ 0.111810866373710, 0.111810866373710, -0.111810866373710 ] # c*unit_cell: lattice: - [ 8.943674550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.943674550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.943674550000001 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.720873270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.279126730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.779126730000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.720873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.220873270000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.220873270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.779126730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.779126730000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.220873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.220873270000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.720873270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.279126730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.279126730000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.720873270000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.279126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.220873270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.779126730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.279126730000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.720873270000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: K # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rh # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 37supercell: lattice: - [ 8.943674550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.943674550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.943674550000001 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.720873270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.279126730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.779126730000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.720873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.220873270000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.220873270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.779126730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.779126730000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.220873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.220873270000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.720873270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.279126730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.279126730000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.720873270000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.279126730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.220873270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.779126730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.279126730000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720873270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.720873270000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: K # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rh # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 37displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0186411800000000, 0.0000000000000000, 0.0001279100000000 ] - [ -0.0005261400000000, 0.0000006200000000, 0.0000002100000000 ] - [ -0.0005261400000000, -0.0000006200000000, 0.0000002100000000 ] - [ 0.0013842700000000, 0.0000000000000000, -0.0012182800000000 ] - [ -0.0094549000000000, 0.0000000000000000, -0.0000345200000000 ] - [ 0.0013760300000000, 0.0000000000000000, 0.0012088200000000 ] - [ -0.0001119000000000, 0.0000000000000000, 0.0000073000000000 ] - [ -0.0006616600000000, -0.0000145200000000, 0.0000041900000000 ] - [ -0.0006616600000000, 0.0000145200000000, 0.0000041900000000 ] - [ 0.0003369900000000, 0.0000000000000000, 0.0002927400000000 ] - [ -0.0006285400000000, 0.0000000000000000, -0.0000071300000000 ] - [ 0.0003326300000000, 0.0000000000000000, -0.0002870500000000 ] - [ 0.0002191700000000, 0.0000000000000000, 0.0000034800000000 ] - [ 0.0004275100000000, -0.0000057700000000, 0.0000027000000000 ] - [ 0.0004275100000000, 0.0000057700000000, 0.0000027000000000 ] - [ -0.0019253100000000, 0.0000000000000000, -0.0051353200000000 ] - [ 0.0012455800000000, 0.0000000000000000, -0.0000096400000000 ] - [ -0.0019306200000000, 0.0000000000000000, 0.0052790400000000 ] - [ 0.0008616200000000, 0.0000000000000000, 0.0000068100000000 ] - [ 0.0004273400000000, -0.0000018900000000, -0.0000010100000000 ] - [ 0.0004273400000000, 0.0000018900000000, -0.0000010100000000 ] - [ -0.0003490500000000, 0.0000000000000000, 0.0002884800000000 ] - [ 0.0001075900000000, 0.0000000000000000, -0.0000012300000000 ] - [ -0.0003627900000000, 0.0000000000000000, -0.0002912100000000 ] - [ 0.0006236400000000, 0.0000000000000000, 0.0000406000000000 ] - [ 0.0004633400000000, 0.0000000000000000, -0.0000012700000000 ] - [ -0.0011009600000000, 0.0000000000000000, -0.0000025600000000 ] - [ -0.0004853900000000, 0.0000000000000000, 0.0000040100000000 ] - [ -0.0000034400000000, 0.0001387100000000, -0.0000627200000000 ] - [ -0.0002056700000000, 0.0011062100000000, 0.0000191200000000 ] - [ -0.0001692700000000, -0.0010812000000000, -0.0000195900000000 ] - [ -0.0000130600000000, -0.0001443600000000, 0.0000662100000000 ] - [ -0.0002056700000000, -0.0011062100000000, 0.0000191200000000 ] - [ -0.0000034400000000, -0.0001387100000000, -0.0000627200000000 ] - [ -0.0000130600000000, 0.0001443600000000, 0.0000662100000000 ] - [ -0.0001692700000000, 0.0010812000000000, -0.0000195900000000 ] - [ -0.0021628500000000, 0.0000000000000000, 0.0000094400000000 ] - [ -0.0008651500000000, 0.0000000000000000, -0.0000039900000000 ] - [ 0.0317100100000000, 0.0000000000000000, -0.0002974800000000 ] - [ 0.0008065700000000, 0.0000000000000000, 0.0000028200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1763549500000000 ] - [ 0.0000000000000000, 0.0016544300000000, 0.0013844900000000 ] - [ 0.0000000000000000, -0.0016544300000000, 0.0013844900000000 ] - [ -0.0016544300000000, 0.0000000000000000, 0.0013844900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0263380900000000 ] - [ 0.0016544300000000, 0.0000000000000000, 0.0013844900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010816000000000 ] - [ 0.0000000000000000, 0.0034261700000000, -0.0019806900000000 ] - [ 0.0000000000000000, -0.0034261700000000, -0.0019806900000000 ] - [ 0.0002473000000000, 0.0000000000000000, -0.0003564700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004035700000000 ] - [ -0.0002473000000000, 0.0000000000000000, -0.0003564700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010816000000000 ] - [ 0.0000000000000000, -0.0002473000000000, -0.0003564700000000 ] - [ 0.0000000000000000, 0.0002473000000000, -0.0003564700000000 ] - [ -0.0034261700000000, 0.0000000000000000, -0.0019806900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004035700000000 ] - [ 0.0034261700000000, 0.0000000000000000, -0.0019806900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005843800000000 ] - [ 0.0000000000000000, -0.0002448500000000, 0.0003380400000000 ] - [ 0.0000000000000000, 0.0002448500000000, 0.0003380400000000 ] - [ 0.0002448500000000, 0.0000000000000000, 0.0003380400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000768200000000 ] - [ -0.0002448500000000, 0.0000000000000000, 0.0003380400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0176815800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004960000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004960000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004239500000000 ] - [ -0.0009135900000000, 0.0009135900000000, -0.0012842200000000 ] - [ -0.0011786700000000, 0.0011786700000000, 0.0015792600000000 ] - [ 0.0011786700000000, 0.0011786700000000, 0.0015792600000000 ] - [ 0.0009135900000000, 0.0009135900000000, -0.0012842200000000 ] - [ -0.0011786700000000, -0.0011786700000000, 0.0015792600000000 ] - [ -0.0009135900000000, -0.0009135900000000, -0.0012842200000000 ] - [ 0.0009135900000000, -0.0009135900000000, -0.0012842200000000 ] - [ 0.0011786700000000, -0.0011786700000000, 0.0015792600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006902700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008462900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1328849300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006902700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1691413300000000 ] - [ 0.0000000000000000, -0.0016549900000000, -0.0013745600000000 ] - [ 0.0000000000000000, 0.0016549900000000, -0.0013745600000000 ] - [ 0.0016549900000000, 0.0000000000000000, -0.0013745600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0259441300000000 ] - [ -0.0016549900000000, 0.0000000000000000, -0.0013745600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011061600000000 ] - [ 0.0000000000000000, -0.0034113600000000, 0.0018713000000000 ] - [ 0.0000000000000000, 0.0034113600000000, 0.0018713000000000 ] - [ -0.0002754300000000, 0.0000000000000000, 0.0003514600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004391600000000 ] - [ 0.0002754300000000, 0.0000000000000000, 0.0003514600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011061600000000 ] - [ 0.0000000000000000, 0.0002754300000000, 0.0003514600000000 ] - [ 0.0000000000000000, -0.0002754300000000, 0.0003514600000000 ] - [ 0.0034113600000000, 0.0000000000000000, 0.0018713000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004391600000000 ] - [ -0.0034113600000000, 0.0000000000000000, 0.0018713000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005488000000000 ] - [ 0.0000000000000000, 0.0002713400000000, -0.0003314200000000 ] - [ 0.0000000000000000, -0.0002713400000000, -0.0003314200000000 ] - [ -0.0002713400000000, 0.0000000000000000, -0.0003314200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000829700000000 ] - [ 0.0002713400000000, 0.0000000000000000, -0.0003314200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0189687100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004830300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004830300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004184800000000 ] - [ 0.0008978800000000, -0.0008978800000000, 0.0012958300000000 ] - [ 0.0011565300000000, -0.0011565300000000, -0.0016006800000000 ] - [ -0.0011565300000000, -0.0011565300000000, -0.0016006800000000 ] - [ -0.0008978800000000, -0.0008978800000000, 0.0012958300000000 ] - [ 0.0011565300000000, 0.0011565300000000, -0.0016006800000000 ] - [ 0.0008978800000000, 0.0008978800000000, 0.0012958300000000 ] - [ -0.0008978800000000, 0.0008978800000000, 0.0012958300000000 ] - [ -0.0011565300000000, 0.0011565300000000, -0.0016006800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006801700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008203800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1243663100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006801700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006246300000000, 0.0000000000000000, -0.0000402700000000 ] - [ 0.0006246300000000, 0.0000402700000000, 0.0000000000000000 ] - [ 0.0006246300000000, -0.0000402700000000, 0.0000000000000000 ] - [ 0.0189971600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006246300000000, 0.0000000000000000, 0.0000402700000000 ] - [ 0.0176633200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004646500000000, 0.0000000000000000, 0.0000027100000000 ] - [ 0.0004646500000000, -0.0000027100000000, 0.0000000000000000 ] - [ 0.0004646500000000, 0.0000027100000000, 0.0000000000000000 ] - [ -0.0004166400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004646500000000, 0.0000000000000000, -0.0000027100000000 ] - [ -0.0004253100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011030000000000, 0.0000000000000000, 0.0000072500000000 ] - [ -0.0004869000000000, -0.0000058700000000, 0.0000000000000000 ] - [ -0.0004869000000000, 0.0000058700000000, 0.0000000000000000 ] - [ 0.0004980300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011030000000000, 0.0000000000000000, -0.0000072500000000 ] - [ 0.0004906200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004869000000000, 0.0000000000000000, 0.0000058700000000 ] - [ -0.0011030000000000, -0.0000072500000000, 0.0000000000000000 ] - [ -0.0011030000000000, 0.0000072500000000, 0.0000000000000000 ] - [ 0.0004980300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004869000000000, 0.0000000000000000, -0.0000058700000000 ] - [ 0.0004906200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0528630400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005450700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006953300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006953300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007844300000000, -0.0016620000000000, -0.0016620000000000 ] - [ 0.0007975200000000, -0.0016499900000000, -0.0016499900000000 ] - [ 0.0007844300000000, 0.0016620000000000, 0.0016620000000000 ] - [ 0.0007975200000000, 0.0016499900000000, 0.0016499900000000 ] - [ 0.0007975200000000, 0.0016499900000000, -0.0016499900000000 ] - [ 0.0007844300000000, 0.0016620000000000, -0.0016620000000000 ] - [ 0.0007975200000000, -0.0016499900000000, 0.0016499900000000 ] - [ 0.0007844300000000, -0.0016620000000000, 0.0016620000000000 ] - [ 0.0112075500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010867300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011990000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011990000000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000088800000000, 0.0001412400000000, -0.0009278500000000 ] - [ -0.0002095700000000, -0.0011559900000000, 0.0011090500000000 ] - [ -0.0000088800000000, -0.0009278500000000, 0.0001412400000000 ] - [ 0.0015884000000000, 0.0000235400000000, 0.0000235400000000 ] - [ -0.0002095700000000, 0.0011090500000000, -0.0011559900000000 ] - [ -0.0012642000000000, -0.0000661300000000, -0.0000661300000000 ] - [ -0.0002095700000000, -0.0011090500000000, 0.0011559900000000 ] - [ -0.0000088800000000, 0.0009278500000000, -0.0001412400000000 ] - [ -0.0002095700000000, 0.0011559900000000, -0.0011090500000000 ] - [ 0.0015884000000000, -0.0000235400000000, -0.0000235400000000 ] - [ -0.0000088800000000, -0.0001412400000000, 0.0009278500000000 ] - [ -0.0012642000000000, 0.0000661300000000, 0.0000661300000000 ] - [ -0.0001647300000000, -0.0010791700000000, -0.0011733000000000 ] - [ -0.0001647300000000, 0.0011733000000000, 0.0010791700000000 ] - [ -0.0000082500000000, 0.0008799100000000, 0.0001426000000000 ] - [ -0.0013172400000000, 0.0000632800000000, -0.0000632800000000 ] - [ -0.0000082500000000, -0.0001426000000000, -0.0008799100000000 ] - [ 0.0015934000000000, -0.0000143800000000, 0.0000143800000000 ] - [ -0.0000082500000000, 0.0001426000000000, 0.0008799100000000 ] - [ -0.0000082500000000, -0.0008799100000000, -0.0001426000000000 ] - [ -0.0001647300000000, -0.0011733000000000, -0.0010791700000000 ] - [ -0.0013172400000000, -0.0000632800000000, 0.0000632800000000 ] - [ -0.0001647300000000, 0.0010791700000000, 0.0011733000000000 ] - [ 0.0015934000000000, 0.0000143800000000, -0.0000143800000000 ] - [ 0.0007924500000000, -0.0016495600000000, -0.0016495600000000 ] - [ 0.0007924500000000, 0.0016495600000000, 0.0016495600000000 ] - [ 0.0007890500000000, 0.0016634000000000, -0.0016634000000000 ] - [ 0.0007890500000000, -0.0016634000000000, 0.0016634000000000 ] - [ -0.0098955200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009552400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009446500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049085700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014963000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017384900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014963000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017384900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006510200000000, 0.0029960300000000, 0.0029960300000000 ] - [ 0.0006510200000000, -0.0029960300000000, -0.0029960300000000 ] - [ 0.0006803400000000, -0.0029958100000000, 0.0029958100000000 ] - [ 0.0006803400000000, 0.0029958100000000, -0.0029958100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021639300000000, 0.0000000000000000, -0.0000061100000000 ] - [ -0.0021639300000000, 0.0000061100000000, 0.0000000000000000 ] - [ -0.0021639300000000, -0.0000061100000000, 0.0000000000000000 ] - [ 0.1240684200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021639300000000, 0.0000000000000000, 0.0000061100000000 ] - [ 0.1332179600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008654600000000, 0.0000000000000000, -0.0000182000000000 ] - [ -0.0008654600000000, 0.0000182000000000, 0.0000000000000000 ] - [ -0.0008654600000000, -0.0000182000000000, 0.0000000000000000 ] - [ 0.0008134200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008654600000000, 0.0000000000000000, 0.0000182000000000 ] - [ 0.0008498500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0316974300000000, 0.0000000000000000, 0.0000886900000000 ] - [ 0.0008008800000000, 0.0000157400000000, 0.0000000000000000 ] - [ 0.0008008800000000, -0.0000157400000000, 0.0000000000000000 ] - [ -0.0007009700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0316974300000000, 0.0000000000000000, -0.0000886900000000 ] - [ -0.0006712700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008008800000000, 0.0000000000000000, -0.0000157400000000 ] - [ 0.0316974300000000, -0.0000886900000000, 0.0000000000000000 ] - [ 0.0316974300000000, 0.0000886900000000, 0.0000000000000000 ] - [ -0.0007009700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008008800000000, 0.0000000000000000, 0.0000157400000000 ] - [ -0.0006712700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112254600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010821700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011923900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011923900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006609300000000, 0.0029947300000000, 0.0029947300000000 ] - [ 0.0006684400000000, 0.0030016000000000, 0.0030016000000000 ] - [ 0.0006609300000000, -0.0029947300000000, -0.0029947300000000 ] - [ 0.0006684400000000, -0.0030016000000000, -0.0030016000000000 ] - [ 0.0006684400000000, -0.0030016000000000, 0.0030016000000000 ] - [ 0.0006609300000000, -0.0029947300000000, 0.0029947300000000 ] - [ 0.0006684400000000, 0.0030016000000000, -0.0030016000000000 ] - [ 0.0006609300000000, 0.0029947300000000, -0.0029947300000000 ] - [ -0.3908119700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020483900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017695800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017695800000000, 0.0000000000000000, 0.0000000000000000 ]