# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3dd08899-2d02-4029-9ea6-ede1a4262310/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 Ca3AsBr3 / Pm-3m (221) / materials id 27294](https://mdr.nims.go.jp/datasets/f93a279b-32ad-41de-86e4-d5778042a92f) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.854629960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.854629960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.854629960000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.170804987989369, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.170804987989369, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170804987989369 ] # c*unit_cell: lattice: - [ 5.854629960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.854629960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.854629960000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 7supercell: lattice: - [ 11.709259919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.709259919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.709259919999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: As # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49born_effective_charge:- # 1 (Ca) - [ 3.181208870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.296823190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.296823190000000 ]- # 2 (Ca) - [ 2.296823190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.181208870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.296823190000000 ]- # 3 (Ca) - [ 2.296823190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.296823190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.181208870000000 ]- # 4 (As) - [ -3.502058040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.502058040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.502058040000000 ]- # 5 (Br) - [ -0.349426490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.961685360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.961685360000000 ]- # 6 (Br) - [ -1.961685360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.349426490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.961685360000000 ]- # 7 (Br) - [ -1.961685360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.961685360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349426490000000 ]dielectric_constant: - [ 6.064957290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.064957290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.064957290000000 ]displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0406148300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006986400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0082333500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003479800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003023500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001382700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000043300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001347300000000, 0.0000000000000000 ] - [ -0.0057581900000000, 0.0011378300000000, 0.0000000000000000 ] - [ 0.0057581900000000, 0.0011378300000000, 0.0000000000000000 ] - [ 0.0057043500000000, 0.0011288600000000, 0.0000000000000000 ] - [ -0.0057043500000000, 0.0011288600000000, 0.0000000000000000 ] - [ 0.0000751600000000, -0.0000053500000000, 0.0000000000000000 ] - [ -0.0000751600000000, -0.0000053500000000, 0.0000000000000000 ] - [ -0.0000744000000000, -0.0000002200000000, 0.0000000000000000 ] - [ 0.0000744000000000, -0.0000002200000000, 0.0000000000000000 ] - [ 0.0000067000000000, -0.0006142800000000, -0.0000037300000000 ] - [ -0.0000067000000000, -0.0006142800000000, -0.0000037300000000 ] - [ -0.0000012100000000, 0.0004050900000000, 0.0000019800000000 ] - [ 0.0000012100000000, 0.0004050900000000, 0.0000019800000000 ] - [ 0.0000067000000000, -0.0006142800000000, 0.0000037300000000 ] - [ -0.0000067000000000, -0.0006142800000000, 0.0000037300000000 ] - [ -0.0000012100000000, 0.0004050900000000, -0.0000019800000000 ] - [ 0.0000012100000000, 0.0004050900000000, -0.0000019800000000 ] - [ 0.0000379000000000, 0.0038764800000000, 0.0000000000000000 ] - [ -0.0000379000000000, 0.0038764800000000, 0.0000000000000000 ] - [ 0.0000050000000000, -0.0021376900000000, 0.0000000000000000 ] - [ -0.0000050000000000, -0.0021376900000000, 0.0000000000000000 ] - [ -0.0000032700000000, 0.0001760100000000, 0.0000000000000000 ] - [ 0.0000032700000000, 0.0001760100000000, 0.0000000000000000 ] - [ -0.0000000500000000, -0.0002096500000000, 0.0000000000000000 ] - [ 0.0000000500000000, -0.0002096500000000, 0.0000000000000000 ] - [ 0.0002541100000000, 0.0000349900000000, -0.0003023200000000 ] - [ -0.0002541100000000, 0.0000349900000000, -0.0003023200000000 ] - [ -0.0002524100000000, 0.0000304000000000, 0.0002985500000000 ] - [ 0.0002524100000000, 0.0000304000000000, 0.0002985500000000 ] - [ 0.0002541100000000, 0.0000349900000000, 0.0003023200000000 ] - [ -0.0002541100000000, 0.0000349900000000, 0.0003023200000000 ] - [ -0.0002524100000000, 0.0000304000000000, -0.0002985500000000 ] - [ 0.0002524100000000, 0.0000304000000000, -0.0002985500000000 ] - [ 0.0000000000000000, 0.0004812300000000, -0.0000269000000000 ] - [ 0.0000000000000000, -0.0000048100000000, 0.0000011800000000 ] - [ 0.0000000000000000, -0.0005307200000000, -0.0000022800000000 ] - [ 0.0000000000000000, -0.0000257200000000, -0.0000009900000000 ] - [ 0.0000000000000000, 0.0004812300000000, 0.0000269000000000 ] - [ 0.0000000000000000, -0.0000048100000000, -0.0000011800000000 ] - [ 0.0000000000000000, -0.0005307200000000, 0.0000022800000000 ] - [ 0.0000000000000000, -0.0000257200000000, 0.0000009900000000 ] - [ 0.0000000000000000, 0.0125248400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000972500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0117029500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000915900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000683600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000030600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000630100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000058400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0510600200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0076984500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000089400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004952000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000089400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004952000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004847000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004914800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011292700000000, -0.0047079100000000, 0.0000000000000000 ] - [ 0.0011385000000000, 0.0047422100000000, 0.0000000000000000 ] - [ 0.0011292700000000, 0.0047079100000000, 0.0000000000000000 ] - [ 0.0011385000000000, -0.0047422100000000, 0.0000000000000000 ] - [ -0.0000017600000000, 0.0000438000000000, 0.0000000000000000 ] - [ -0.0000023800000000, -0.0000452900000000, 0.0000000000000000 ] - [ -0.0000017600000000, -0.0000438000000000, 0.0000000000000000 ] - [ -0.0000023800000000, 0.0000452900000000, 0.0000000000000000 ] - [ 0.0011292700000000, 0.0000000000000000, -0.0047079100000000 ] - [ 0.0011385000000000, 0.0000000000000000, 0.0047422100000000 ] - [ -0.0000017600000000, 0.0000000000000000, 0.0000438000000000 ] - [ -0.0000023800000000, 0.0000000000000000, -0.0000452900000000 ] - [ 0.0011292700000000, 0.0000000000000000, 0.0047079100000000 ] - [ 0.0011385000000000, 0.0000000000000000, -0.0047422100000000 ] - [ -0.0000017600000000, 0.0000000000000000, -0.0000438000000000 ] - [ -0.0000023800000000, 0.0000000000000000, 0.0000452900000000 ] - [ 0.0143894000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0152545000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000259200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000221000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000259200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000221000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000166900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000141100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000389100000000, 0.0006073300000000, 0.0006073300000000 ] - [ 0.0000409100000000, -0.0006122600000000, -0.0006122600000000 ] - [ 0.0000389100000000, -0.0006073300000000, 0.0006073300000000 ] - [ 0.0000409100000000, 0.0006122600000000, -0.0006122600000000 ] - [ 0.0000389100000000, 0.0006073300000000, -0.0006073300000000 ] - [ 0.0000409100000000, -0.0006122600000000, 0.0006122600000000 ] - [ 0.0000389100000000, -0.0006073300000000, -0.0006073300000000 ] - [ 0.0000409100000000, 0.0006122600000000, 0.0006122600000000 ] - [ 0.0027044000000000, 0.0000000000000000, -0.0000321100000000 ] - [ -0.0018294600000000, 0.0000000000000000, 0.0000008000000000 ] - [ 0.0003548500000000, 0.0000000000000000, 0.0000013800000000 ] - [ -0.0003569300000000, 0.0000000000000000, 0.0000006200000000 ] - [ 0.0027044000000000, 0.0000000000000000, 0.0000321100000000 ] - [ -0.0018294600000000, 0.0000000000000000, -0.0000008000000000 ] - [ 0.0003548500000000, 0.0000000000000000, -0.0000013800000000 ] - [ -0.0003569300000000, 0.0000000000000000, -0.0000006200000000 ] - [ 0.0027044000000000, -0.0000321100000000, 0.0000000000000000 ] - [ -0.0018294600000000, 0.0000008000000000, 0.0000000000000000 ] - [ 0.0027044000000000, 0.0000321100000000, 0.0000000000000000 ] - [ -0.0018294600000000, -0.0000008000000000, 0.0000000000000000 ] - [ 0.0003548500000000, 0.0000013800000000, 0.0000000000000000 ] - [ -0.0003569300000000, 0.0000006200000000, 0.0000000000000000 ] - [ 0.0003548500000000, -0.0000013800000000, 0.0000000000000000 ] - [ -0.0003569300000000, -0.0000006200000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0152605600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0143876700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000185400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000262700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000185400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000262700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000096400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000151500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038803400000000, -0.0000228800000000, 0.0000000000000000 ] - [ -0.0021354100000000, -0.0000052800000000, 0.0000000000000000 ] - [ 0.0038803400000000, 0.0000228800000000, 0.0000000000000000 ] - [ -0.0021354100000000, 0.0000052800000000, 0.0000000000000000 ] - [ 0.0001786400000000, 0.0000000600000000, 0.0000000000000000 ] - [ -0.0002064600000000, -0.0000009100000000, 0.0000000000000000 ] - [ 0.0001786400000000, -0.0000000600000000, 0.0000000000000000 ] - [ -0.0002064600000000, 0.0000009100000000, 0.0000000000000000 ] - [ 0.0038803400000000, 0.0000000000000000, -0.0000228800000000 ] - [ -0.0021354100000000, 0.0000000000000000, -0.0000052800000000 ] - [ 0.0001786400000000, 0.0000000000000000, 0.0000000600000000 ] - [ -0.0002064600000000, 0.0000000000000000, -0.0000009100000000 ] - [ 0.0038803400000000, 0.0000000000000000, 0.0000228800000000 ] - [ -0.0021354100000000, 0.0000000000000000, 0.0000052800000000 ] - [ 0.0001786400000000, 0.0000000000000000, -0.0000000600000000 ] - [ -0.0002064600000000, 0.0000000000000000, 0.0000009100000000 ] - [ -0.0586173700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0067013900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005990000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015853900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005990000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015853900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001159300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002278700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005454000000000, -0.0000055700000000, -0.0000055700000000 ] - [ 0.0001823500000000, 0.0000012400000000, 0.0000012400000000 ] - [ -0.0005454000000000, 0.0000055700000000, -0.0000055700000000 ] - [ 0.0001823500000000, -0.0000012400000000, 0.0000012400000000 ] - [ -0.0005454000000000, -0.0000055700000000, 0.0000055700000000 ] - [ 0.0001823500000000, 0.0000012400000000, -0.0000012400000000 ] - [ -0.0005454000000000, 0.0000055700000000, 0.0000055700000000 ] - [ 0.0001823500000000, -0.0000012400000000, -0.0000012400000000 ] - [ 0.0018639500000000, 0.0000000000000000, 0.0026368200000000 ] - [ 0.0018616100000000, 0.0000000000000000, -0.0026182500000000 ] - [ -0.0000041700000000, 0.0000000000000000, 0.0001719700000000 ] - [ -0.0000010900000000, 0.0000000000000000, -0.0001703900000000 ] - [ 0.0018639500000000, 0.0000000000000000, -0.0026368200000000 ] - [ 0.0018616100000000, 0.0000000000000000, 0.0026182500000000 ] - [ -0.0000041700000000, 0.0000000000000000, -0.0001719700000000 ] - [ -0.0000010900000000, 0.0000000000000000, 0.0001703900000000 ] - [ 0.0018639500000000, 0.0026368200000000, 0.0000000000000000 ] - [ 0.0018616100000000, -0.0026182500000000, 0.0000000000000000 ] - [ 0.0018639500000000, -0.0026368200000000, 0.0000000000000000 ] - [ 0.0018616100000000, 0.0026182500000000, 0.0000000000000000 ] - [ -0.0000041700000000, 0.0001719700000000, 0.0000000000000000 ] - [ -0.0000010900000000, -0.0001703900000000, 0.0000000000000000 ] - [ -0.0000041700000000, -0.0001719700000000, 0.0000000000000000 ] - [ -0.0000010900000000, 0.0001703900000000, 0.0000000000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006093000000000, 0.0000309800000000, -0.0002999600000000 ] - [ -0.0006093000000000, 0.0000309800000000, -0.0002999600000000 ] - [ -0.0006097700000000, 0.0000349500000000, 0.0003009500000000 ] - [ 0.0006097700000000, 0.0000349500000000, 0.0003009500000000 ] - [ 0.0006093000000000, 0.0000309800000000, 0.0002999600000000 ] - [ -0.0006093000000000, 0.0000309800000000, 0.0002999600000000 ] - [ -0.0006097700000000, 0.0000349500000000, -0.0003009500000000 ] - [ 0.0006097700000000, 0.0000349500000000, -0.0003009500000000 ] - [ 0.0000000000000000, 0.0027040500000000, 0.0000060200000000 ] - [ 0.0000000000000000, 0.0003550100000000, 0.0000006800000000 ] - [ 0.0000000000000000, -0.0018301200000000, 0.0000043400000000 ] - [ 0.0000000000000000, -0.0003566300000000, 0.0000004700000000 ] - [ 0.0000000000000000, 0.0027040500000000, -0.0000060200000000 ] - [ 0.0000000000000000, 0.0003550100000000, -0.0000006800000000 ] - [ 0.0000000000000000, -0.0018301200000000, -0.0000043400000000 ] - [ 0.0000000000000000, -0.0003566300000000, -0.0000004700000000 ] - [ 0.0000000000000000, 0.0117098400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000645900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125174500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000667300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000930300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000047800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000957800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000028300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018612000000000, 0.0026184500000000 ] - [ 0.0000000000000000, -0.0000042100000000, 0.0001689500000000 ] - [ 0.0000000000000000, 0.0018586600000000, -0.0026379300000000 ] - [ 0.0000000000000000, -0.0000062000000000, -0.0001727300000000 ] - [ 0.0000000000000000, 0.0018612000000000, -0.0026184500000000 ] - [ 0.0000000000000000, -0.0000042100000000, -0.0001689500000000 ] - [ 0.0000000000000000, 0.0018586600000000, 0.0026379300000000 ] - [ 0.0000000000000000, -0.0000062000000000, 0.0001727300000000 ] - [ 0.0000000000000000, -0.0405366700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003959500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0031916500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004715700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006060700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002418900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012195000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002278800000000, 0.0000000000000000 ] - [ -0.0015388300000000, 0.0006938100000000, 0.0000000000000000 ] - [ 0.0015388300000000, 0.0006938100000000, 0.0000000000000000 ] - [ 0.0015567500000000, 0.0007015400000000, 0.0000000000000000 ] - [ -0.0015567500000000, 0.0007015400000000, 0.0000000000000000 ] - [ -0.0002727400000000, -0.0000255800000000, 0.0000000000000000 ] - [ 0.0002727400000000, -0.0000255800000000, 0.0000000000000000 ] - [ 0.0002714700000000, -0.0000266200000000, 0.0000000000000000 ] - [ -0.0002714700000000, -0.0000266200000000, 0.0000000000000000 ] - [ -0.0000036600000000, -0.0004921800000000, 0.0000022100000000 ] - [ 0.0000036600000000, -0.0004921800000000, 0.0000022100000000 ] - [ -0.0000005500000000, 0.0004963400000000, -0.0000004400000000 ] - [ 0.0000005500000000, 0.0004963400000000, -0.0000004400000000 ] - [ -0.0000036600000000, -0.0004921800000000, -0.0000022100000000 ] - [ 0.0000036600000000, -0.0004921800000000, -0.0000022100000000 ] - [ -0.0000005500000000, 0.0004963400000000, 0.0000004400000000 ] - [ 0.0000005500000000, 0.0004963400000000, 0.0000004400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000397700000000, 0.0002522800000000, 0.0002522800000000 ] - [ 0.0000392300000000, -0.0002534600000000, -0.0002534600000000 ] - [ 0.0000397700000000, -0.0002522800000000, 0.0002522800000000 ] - [ 0.0000392300000000, 0.0002534600000000, -0.0002534600000000 ] - [ 0.0000397700000000, 0.0002522800000000, -0.0002522800000000 ] - [ 0.0000392300000000, -0.0002534600000000, 0.0002534600000000 ] - [ 0.0000397700000000, -0.0002522800000000, -0.0002522800000000 ] - [ 0.0000392300000000, 0.0002534600000000, 0.0002534600000000 ] - [ 0.0004813100000000, 0.0000000000000000, 0.0000365100000000 ] - [ -0.0005298100000000, 0.0000000000000000, -0.0000024500000000 ] - [ -0.0000034800000000, 0.0000000000000000, 0.0000001300000000 ] - [ -0.0000252500000000, 0.0000000000000000, -0.0000001500000000 ] - [ 0.0004813100000000, 0.0000000000000000, -0.0000365100000000 ] - [ -0.0005298100000000, 0.0000000000000000, 0.0000024500000000 ] - [ -0.0000034800000000, 0.0000000000000000, -0.0000001300000000 ] - [ -0.0000252500000000, 0.0000000000000000, 0.0000001500000000 ] - [ 0.0004813100000000, 0.0000365100000000, 0.0000000000000000 ] - [ -0.0005298100000000, -0.0000024500000000, 0.0000000000000000 ] - [ 0.0004813100000000, -0.0000365100000000, 0.0000000000000000 ] - [ -0.0005298100000000, 0.0000024500000000, 0.0000000000000000 ] - [ -0.0000034800000000, 0.0000001300000000, 0.0000000000000000 ] - [ -0.0000252500000000, -0.0000001500000000, 0.0000000000000000 ] - [ -0.0000034800000000, -0.0000001300000000, 0.0000000000000000 ] - [ -0.0000252500000000, 0.0000001500000000, 0.0000000000000000 ] - [ -0.0005491200000000, 0.0000024200000000, 0.0000024200000000 ] - [ 0.0001797300000000, -0.0000006000000000, -0.0000006000000000 ] - [ -0.0005491200000000, -0.0000024200000000, 0.0000024200000000 ] - [ 0.0001797300000000, 0.0000006000000000, -0.0000006000000000 ] - [ -0.0005491200000000, 0.0000024200000000, -0.0000024200000000 ] - [ 0.0001797300000000, -0.0000006000000000, 0.0000006000000000 ] - [ -0.0005491200000000, -0.0000024200000000, -0.0000024200000000 ] - [ 0.0001797300000000, 0.0000006000000000, 0.0000006000000000 ] - [ -0.0043146500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001094200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000298400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001102600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000298400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001102600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000112200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000076700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007032400000000, -0.0006952100000000, 0.0000000000000000 ] - [ 0.0006928500000000, 0.0006813500000000, 0.0000000000000000 ] - [ 0.0007032400000000, 0.0006952100000000, 0.0000000000000000 ] - [ 0.0006928500000000, -0.0006813500000000, 0.0000000000000000 ] - [ -0.0000261900000000, -0.0000338000000000, 0.0000000000000000 ] - [ -0.0000257300000000, 0.0000338800000000, 0.0000000000000000 ] - [ -0.0000261900000000, 0.0000338000000000, 0.0000000000000000 ] - [ -0.0000257300000000, -0.0000338800000000, 0.0000000000000000 ] - [ 0.0007032400000000, 0.0000000000000000, -0.0006952100000000 ] - [ 0.0006928500000000, 0.0000000000000000, 0.0006813500000000 ] - [ -0.0000261900000000, 0.0000000000000000, -0.0000338000000000 ] - [ -0.0000257300000000, 0.0000000000000000, 0.0000338800000000 ] - [ 0.0007032400000000, 0.0000000000000000, 0.0006952100000000 ] - [ 0.0006928500000000, 0.0000000000000000, -0.0006813500000000 ] - [ -0.0000261900000000, 0.0000000000000000, 0.0000338000000000 ] - [ -0.0000257300000000, 0.0000000000000000, -0.0000338800000000 ]