# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37081cdb-f480-416d-af74-69259d4c2ce2/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 Zn(InTe2)2 / I-4 (82) / materials id 20832](https://mdr.nims.go.jp/datasets/0fa0ec4e-e729-46ee-8fad-4983a02a61bb)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.053641690000000,     3.053641690000000,     6.128980495000000 ] # a  - [     3.053641690000000,    -3.053641690000000,     6.128980495000000 ] # b  - [     3.053641690000000,     3.053641690000000,    -6.128980495000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: In # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: Te # 4    coordinates: [  0.657882490000000,  0.134955100000000,  0.060955270000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.403072780000000,  0.342117510000000,  0.477072610000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.865044900000000,  0.926000170000000,  0.522927390000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.073999830000000,  0.596927220000000,  0.939044730000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.163738922492901,     0.081579636353534 ] # a*  - [     0.163738922492901,     0.000000000000000,     0.081579636353534 ] # b*  - [     0.163738922492901,     0.163738922492901,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.107283380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.107283380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.257960990000001 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Te # 7    coordinates: [  0.769013940000000,  0.291941330000000,  0.365941160000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.208058670000000,  0.269013940000000,  0.134058840000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.791941330000000,  0.730986060000000,  0.134058840000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.230986060000000,  0.708058670000000,  0.365941160000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.269013940000000,  0.791941330000000,  0.865941160000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 12    coordinates: [  0.708058670000000,  0.769013940000000,  0.634058840000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 13    coordinates: [  0.291941330000000,  0.230986060000000,  0.634058840000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 14    coordinates: [  0.730986060000000,  0.208058670000000,  0.865941160000000 ]    mass: 127.600000    reduced_to: 10supercell:  lattice:  - [    18.321850140000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.321850140000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.257960990000001 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: In # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 37    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 38    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 39    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 40    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 42    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 43    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 44    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 45    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: Te # 55    coordinates: [  0.256337980000000,  0.097313776666667,  0.365941160000000 ]    mass: 127.600000    reduced_to: 55  - 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symbol: Te # 64    coordinates: [  0.069352890000000,  0.089671313333333,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 65    coordinates: [  0.402686223333333,  0.089671313333333,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 66    coordinates: [  0.736019556666667,  0.089671313333333,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 67    coordinates: [  0.069352890000000,  0.423004646666667,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 68    coordinates: [  0.402686223333333,  0.423004646666667,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 69    coordinates: [  0.736019556666667,  0.423004646666667,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 70    coordinates: [  0.069352890000000,  0.756337980000000,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 71    coordinates: [  0.402686223333333,  0.756337980000000,  0.134058840000000 ]    mass: 127.600000    reduced_to: 64  - 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symbol: Te # 104    coordinates: [  0.569352890000000,  0.589671313333333,  0.634058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 105    coordinates: [  0.902686223333333,  0.589671313333333,  0.634058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 106    coordinates: [  0.236019556666667,  0.923004646666667,  0.634058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 107    coordinates: [  0.569352890000000,  0.923004646666667,  0.634058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 108    coordinates: [  0.902686223333333,  0.923004646666667,  0.634058840000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 109    coordinates: [  0.097313776666667,  0.076995353333333,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 110    coordinates: [  0.430647110000000,  0.076995353333333,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 111    coordinates: [  0.763980443333333,  0.076995353333333,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 112    coordinates: [  0.097313776666667,  0.410328686666667,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 113    coordinates: [  0.430647110000000,  0.410328686666667,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 114    coordinates: [  0.763980443333333,  0.410328686666667,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 115    coordinates: [  0.097313776666667,  0.743662020000000,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 116    coordinates: [  0.430647110000000,  0.743662020000000,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 117    coordinates: [  0.763980443333333,  0.743662020000000,  0.634058840000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 118    coordinates: [  0.243662020000000,  0.069352890000000,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 119    coordinates: [  0.576995353333333,  0.069352890000000,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 120    coordinates: [  0.910328686666667,  0.069352890000000,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 121    coordinates: [  0.243662020000000,  0.402686223333333,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 122    coordinates: [  0.576995353333333,  0.402686223333333,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 123    coordinates: [  0.910328686666667,  0.402686223333333,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 124    coordinates: [  0.243662020000000,  0.736019556666667,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 125    coordinates: [  0.576995353333333,  0.736019556666667,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 126    coordinates: [  0.910328686666667,  0.736019556666667,  0.865941160000000 ]    mass: 127.600000    reduced_to: 82born_effective_charge:- # 1 (Zn)  - [  2.247239130000000,  0.452522950000000,  0.000000000000000 ]  - [ -0.452522950000000,  2.247239130000001, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.147045900000000 ]- # 2 (In)  - [  2.876173850000000, -0.708369680000000, -0.000000000000000 ]  - [  0.708369680000000,  2.876173850000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.746404180000000 ]- # 3 (In)  - [  2.769727710000000,  0.251813930000000,  0.000000000000000 ]  - [ -0.251813930000000,  2.769727710000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.883040910000000 ]- # 4 (Te)  - [ -2.097486110000000,  0.481163990000000, -0.475396190000000 ]  - [  0.479147590000000, -1.849084240000000, -0.522563230000000 ]  - [ -0.340205680000000, -0.428962630000000, -1.944122750000000 ]- # 5 (Te)  - [ -1.849084240000000, -0.479147590000000, -0.522563230000000 ]  - [ -0.481163990000000, -2.097486110000000,  0.475396190000000 ]  - [ -0.428962630000000,  0.340205680000000, -1.944122750000000 ]- # 6 (Te)  - [ -1.849084240000000, -0.479147590000000,  0.522563230000000 ]  - [ -0.481163990000000, -2.097486110000000, -0.475396190000000 ]  - [  0.428962630000000, -0.340205680000000, -1.944122750000000 ]- # 7 (Te)  - [ -2.097486110000000,  0.481163990000000,  0.475396190000000 ]  - [  0.479147590000000, -1.849084240000000,  0.522563230000000 ]  - [  0.340205680000000,  0.428962630000000, -1.944122750000000 ]dielectric_constant:  - [ 16.641247190000001, -0.000000700000000,  0.000000000000000 ]  - [  0.000000700000000, 16.641247190000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 12.617103609999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0462806700000000,  0.0000016700000000,  0.0001929300000000 ]  - [   0.0004309500000000,  0.0001153900000000, -0.0000616000000000 ]  - [   0.0004268800000000,  0.0001152300000000,  0.0000544300000000 ]  - [  -0.0002086100000000, -0.0001168200000000,  0.0000672100000000 ]  - [   0.0001023800000000,  0.0001597100000000, -0.0001381300000000 ]  - [   0.0001945500000000, -0.0001625400000000, -0.0002617300000000 ]  - [  -0.0002087100000000, -0.0001181000000000, -0.0000671900000000 ]  - [   0.0001939700000000, -0.0001621700000000,  0.0002604800000000 ]  - [   0.0001026300000000,  0.0001606000000000,  0.0001395900000000 ]  - [  -0.0000799200000000, -0.0001209500000000,  0.0002185300000000 ]  - [   0.0002103000000000,  0.0000541900000000, -0.0001215700000000 ]  - [   0.0002188500000000,  0.0001183200000000,  0.0002309300000000 ]  - [   0.0000178900000000, -0.0000564800000000, -0.0000239100000000 ]  - [   0.0000994900000000, -0.0000011400000000, -0.0000000100000000 ]  - [   0.0000174700000000, -0.0000563100000000,  0.0000239100000000 ]  - [   0.0002202300000000,  0.0001188500000000, -0.0002300900000000 ]  - [   0.0002102400000000,  0.0000542400000000,  0.0001214700000000 ]  - [  -0.0000809400000000, -0.0001204900000000, -0.0002197400000000 ]  - [  -0.0003016100000000,  0.0004436800000000, -0.0000002300000000 ]  - [   0.0002522600000000,  0.0000412500000000, -0.0000358200000000 ]  - [   0.0002533900000000,  0.0000420000000000,  0.0000356900000000 ]  - [  -0.0012618800000000, -0.0000283400000000,  0.0004875100000000 ]  - [   0.0001220700000000, -0.0000015300000000, -0.0000409800000000 ]  - [   0.0001337400000000, -0.0000499800000000, -0.0000014400000000 ]  - [  -0.0012635800000000, -0.0000290800000000, -0.0004879600000000 ]  - [   0.0001331100000000, -0.0000489700000000,  0.0000017500000000 ]  - [   0.0001229600000000,  0.0000000000000000,  0.0000404500000000 ]  - [   0.0018499500000000, -0.0011782300000000,  0.0020528800000000 ]  - [   0.0003219000000000,  0.0001230300000000,  0.0000003800000000 ]  - [   0.0018416700000000, -0.0011843900000000, -0.0020428300000000 ]  - [  -0.0000634800000000,  0.0002365000000000,  0.0000145700000000 ]  - [   0.0001847100000000, -0.0000355600000000, -0.0000938200000000 ]  - [   0.0002215900000000, -0.0001307600000000,  0.0000889900000000 ]  - [   0.0002227000000000, -0.0001315500000000, -0.0000882800000000 ]  - [   0.0001852300000000, -0.0000354400000000,  0.0000942500000000 ]  - 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[   0.0000432300000000, -0.0002050000000000,  0.0000531700000000 ]  - [   0.0002011100000000, -0.0001803300000000, -0.0001806700000000 ]  - [  -0.0000759500000000,  0.0000297700000000,  0.0000164600000000 ]  - [  -0.0000467400000000,  0.0000778100000000,  0.0000795400000000 ]  - [   0.0007444600000000,  0.0009018900000000,  0.0009459500000000 ]  - [  -0.0001160900000000, -0.0000192700000000,  0.0000445200000000 ]  - [  -0.0000857100000000, -0.0000753200000000, -0.0000313200000000 ]  - [  -0.0003371500000000, -0.0001548600000000,  0.0004357000000000 ]  - [  -0.0001932800000000,  0.0000626800000000,  0.0000001500000000 ]  - [   0.0157224100000000, -0.0075277600000000,  0.0124285400000000 ]  - [   0.0000276100000000,  0.0000685200000000, -0.0000512300000000 ]  - [  -0.0001573400000000,  0.0001677100000000,  0.0000711800000000 ]  - [   0.0000555700000000, -0.0000541800000000, -0.0000242600000000 ]  - [  -0.0004903900000000,  0.0003708200000000, -0.0001771600000000 ]  - [  -0.0001712500000000, -0.0000512300000000,  0.0000255600000000 ]  - [   0.0005328200000000, -0.0000476400000000, -0.0003373400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0580986800000000 ]  - [   0.0000588200000000, -0.0000671700000000,  0.0000307300000000 ]  - [  -0.0000588200000000,  0.0000671700000000,  0.0000307300000000 ]  - [  -0.0000674000000000, -0.0000571200000000,  0.0000311200000000 ]  - [   0.0001390500000000,  0.0002613100000000, -0.0005003100000000 ]  - [   0.0002608900000000, -0.0001388000000000, -0.0004992600000000 ]  - [   0.0000674000000000,  0.0000571200000000,  0.0000311200000000 ]  - [  -0.0002608900000000,  0.0001388000000000, -0.0004992600000000 ]  - [  -0.0001390500000000, -0.0002613100000000, -0.0005003100000000 ]  - [  -0.0002189600000000, -0.0002301200000000,  0.0002888800000000 ]  - [   0.0001215600000000, -0.0000242100000000,  0.0000393700000000 ]  - [  -0.0002309300000000,  0.0002193500000000,  0.0002905900000000 ]  - 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