# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d74efb56-4c1d-4beb-a5b9-f2f08c39a521/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 K6InTe4Cl / P6_3mc (186) / materials id 568916](https://mdr.nims.go.jp/datasets/ac752356-1f4a-42b5-a6a7-8d35f91a4524)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.298224449999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.649112230000000,     9.784549400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.025295910000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.124097210000000,  0.875902790000000,  0.512749050000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.751805610000000,  0.875902790000000,  0.512749050000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.956700020000000,  0.478350000000000,  0.321683100000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.521650000000000,  0.478350000000000,  0.321683100000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.875902790000000,  0.751805610000000,  0.012749050000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.248194390000000,  0.124097210000000,  0.012749050000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.521650000000000,  0.043299980000000,  0.321683100000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.124097210000000,  0.248194390000000,  0.512749050000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.875902790000000,  0.124097210000000,  0.012749050000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.043299980000000,  0.521650000000000,  0.821683100000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.478350000000000,  0.956700020000000,  0.821683100000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.478350000000000,  0.521650000000000,  0.821683100000000 ]    mass: 39.098300  - symbol: In # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.708448750000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.208448750000000 ]    mass: 114.818000  - symbol: Te # 15    coordinates: [  0.396461580000000,  0.198230800000000,  0.601018920000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.603538420000000,  0.801769200000000,  0.101018920000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.056246530000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.801769200000000,  0.603538420000000,  0.601018920000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.198230800000000,  0.396461580000000,  0.101018920000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.556246530000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.198230800000000,  0.801769200000000,  0.101018920000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.801769200000000,  0.198230800000000,  0.601018920000000 ]    mass: 127.600000  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.269551540000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.769551540000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.088509482567414,     0.051100973586228,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102201947081998,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.124605997238549 ] # c*unit_cell:  lattice:  - [    11.298224449999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.649112230000000,     9.784549400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.025295910000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.124097210000000,  0.875902790000000,  0.512749050000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.751805610000000,  0.875902790000000,  0.512749050000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.956700020000000,  0.478350000000000,  0.321683100000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.521650000000000,  0.478350000000000,  0.321683100000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.875902790000000,  0.751805610000000,  0.012749050000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.248194390000000,  0.124097210000000,  0.012749050000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.521650000000000,  0.043299980000000,  0.321683100000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.124097210000000,  0.248194390000000,  0.512749050000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.875902790000000,  0.124097210000000,  0.012749050000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.043299980000000,  0.521650000000000,  0.821683100000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.478350000000000,  0.956700020000000,  0.821683100000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.478350000000000,  0.521650000000000,  0.821683100000000 ]    mass: 39.098300    reduced_to: 12  - symbol: In # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.708448750000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.208448750000000 ]    mass: 114.818000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.396461580000000,  0.198230800000000,  0.601018920000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.603538420000000,  0.801769200000000,  0.101018920000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.056246530000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.801769200000000,  0.603538420000000,  0.601018920000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.198230800000000,  0.396461580000000,  0.101018920000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.556246530000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.198230800000000,  0.801769200000000,  0.101018920000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.801769200000000,  0.198230800000000,  0.601018920000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.269551540000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.769551540000000 ]    mass: 35.453000    reduced_to: 24supercell:  lattice:  - [    11.298224449999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.649112230000000,     9.784549400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.050591820000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.124097210000000,  0.875902790000000,  0.256374525000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.124097210000000,  0.875902790000000,  0.756374525000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.751805610000000,  0.875902790000000,  0.256374525000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.751805610000000,  0.875902790000000,  0.756374525000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.956700020000000,  0.478350000000000,  0.160841550000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.956700020000000,  0.478350000000000,  0.660841550000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.521650000000000,  0.478350000000000,  0.160841550000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.521650000000000,  0.478350000000000,  0.660841550000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.875902790000000,  0.751805610000000,  0.006374525000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.875902790000000,  0.751805610000000,  0.506374525000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.248194390000000,  0.124097210000000,  0.006374525000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.248194390000000,  0.124097210000000,  0.506374525000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.521650000000000,  0.043299980000000,  0.160841550000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.521650000000000,  0.043299980000000,  0.660841550000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.124097210000000,  0.248194390000000,  0.256374525000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.124097210000000,  0.248194390000000,  0.756374525000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.875902790000000,  0.124097210000000,  0.006374525000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.875902790000000,  0.124097210000000,  0.506374525000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.043299980000000,  0.521650000000000,  0.410841550000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.043299980000000,  0.521650000000000,  0.910841550000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.478350000000000,  0.956700020000000,  0.410841550000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.478350000000000,  0.956700020000000,  0.910841550000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.478350000000000,  0.521650000000000,  0.410841550000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.478350000000000,  0.521650000000000,  0.910841550000000 ]    mass: 39.098300    reduced_to: 23  - symbol: In # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.354224375000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.854224375000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.104224375000000 ]    mass: 114.818000    reduced_to: 27  - symbol: In # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.604224375000000 ]    mass: 114.818000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.396461580000000,  0.198230800000000,  0.300509460000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.396461580000000,  0.198230800000000,  0.800509460000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.603538420000000,  0.801769200000000,  0.050509460000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.603538420000000,  0.801769200000000,  0.550509460000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.028123265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.528123265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.801769200000000,  0.603538420000000,  0.300509460000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.801769200000000,  0.603538420000000,  0.800509460000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 37    coordinates: [  0.198230800000000,  0.396461580000000,  0.050509460000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.198230800000000,  0.396461580000000,  0.550509460000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.278123265000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.778123265000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 41    coordinates: [  0.198230800000000,  0.801769200000000,  0.050509460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.198230800000000,  0.801769200000000,  0.550509460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.801769200000000,  0.198230800000000,  0.300509460000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.801769200000000,  0.198230800000000,  0.800509460000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.134775770000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.634775770000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.384775770000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.884775770000000 ]    mass: 35.453000    reduced_to: 47born_effective_charge:- # 1 (K)  - [  1.300837420000000,  0.068526940000000, -0.092398180000000 ]  - [  0.068526940000000,  1.379965510000000,  0.053346110000000 ]  - [ -0.180569770000000,  0.104252010000000,  1.121128430000000 ]- # 2 (K)  - [  1.300837416616388, -0.068526938167514,  0.092398176534772 ]  - [ -0.068526937925427,  1.379965513383612,  0.053346116096384 ]  - [  0.180569773895941,  0.104252003067487,  1.121128430000000 ]- # 3 (K)  - [  1.248033600000000,  0.335775960000000, -0.209279830000000 ]  - [  0.335775960000000,  0.860312910000000, -0.120827770000000 ]  - [ -0.039592620000000, -0.022858810000000,  1.141443080000000 ]- # 4 (K)  - [  1.248033593840107, -0.335775964149518,  0.209279833302423 ]  - [ -0.335775962963313,  0.860312916159892, -0.120827764066147 ]  - [  0.039592620160320, -0.022858809762783,  1.141443080000000 ]- # 5 (K)  - [  1.419529558383612, -0.000000002074704, -0.000000003465228 ]  - [ -0.000000001832355,  1.261273371616388,  0.106692226096384 ]  - [  0.000000003895941,  0.208504013067487,  1.121128430000000 ]- # 6 (K)  - [  1.300837416616388, -0.068526938167514, -0.092398176534772 ]  - [ -0.068526937925427,  1.379965513383612, -0.053346116096384 ]  - [ -0.180569773895941, -0.104252003067487,  1.121128430000000 ]- # 7 (K)  - [  0.666452571159892,  0.000000003557058, -0.000000003302423 ]  - [  0.000000003555773,  1.441893938840108,  0.241655534066147 ]  - [ -0.000000000160320,  0.045717619762783,  1.141443080000000 ]- # 8 (K)  - [  1.419529558383612, -0.000000002074704,  0.000000003465228 ]  - [ -0.000000001832355,  1.261273371616388, -0.106692226096384 ]  - [ -0.000000003895941, -0.208504013067487,  1.121128430000000 ]- # 9 (K)  - [  1.300837420000000,  0.068526940000000,  0.092398180000000 ]  - [  0.068526940000000,  1.379965510000000, -0.053346110000000 ]  - [  0.180569770000000, -0.104252010000000,  1.121128430000000 ]- # 10 (K)  - [  1.248033600000000,  0.335775960000000,  0.209279830000000 ]  - [  0.335775960000000,  0.860312910000000,  0.120827770000000 ]  - [  0.039592620000000,  0.022858810000000,  1.141443080000000 ]- # 11 (K)  - [  0.666452571159892,  0.000000003557058,  0.000000003302423 ]  - [  0.000000003555773,  1.441893938840108, -0.241655534066147 ]  - [  0.000000000160320, -0.045717619762783,  1.141443080000000 ]- # 12 (K)  - [  1.248033593840107, -0.335775964149518, -0.209279833302423 ]  - [ -0.335775962963313,  0.860312916159892,  0.120827764066147 ]  - [ -0.039592620160320,  0.022858809762783,  1.141443080000000 ]- # 13 (In)  - [  1.967226290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.967226290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.198740150000000 ]- # 14 (In)  - [  1.967226290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.967226290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.198740150000000 ]- # 15 (Te)  - [ -2.054362300000000, -0.163524760000000, -0.307987260000000 ]  - [ -0.163524760000000, -1.865540180000000, -0.177816530000000 ]  - [ -0.288222840000000, -0.166405530000000, -1.736309880000000 ]- # 16 (Te)  - [ -2.054362300000000, -0.163524760000000,  0.307987260000000 ]  - [ -0.163524760000000, -1.865540180000000,  0.177816530000000 ]  - [  0.288222840000000,  0.166405530000000, -1.736309880000000 ]- # 17 (Te)  - [ -1.617880070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.617880070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.482509670000000 ]- # 18 (Te)  - [ -1.771129113692246,  0.000000003641470, -0.000000002192503 ]  - [  0.000000003642096, -2.148773366307754,  0.355633055887704 ]  - [  0.000000003689511,  0.332811066684989, -1.736309880000000 ]- # 19 (Te)  - [ -1.771129113692246,  0.000000003641470,  0.000000002192503 ]  - [  0.000000003642096, -2.148773366307754, -0.355633055887704 ]  - [ -0.000000003689511, -0.332811066684989, -1.736309880000000 ]- # 20 (Te)  - [ -1.617880070000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.617880070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.482509670000000 ]- # 21 (Te)  - [ -2.054362306307753,  0.163524756647061, -0.307987262192503 ]  - [  0.163524756069373, -1.865540173692247,  0.177816525887704 ]  - [ -0.288222836310489,  0.166405536684989, -1.736309880000000 ]- # 22 (Te)  - [ -2.054362306307753,  0.163524756647061,  0.307987262192503 ]  - [  0.163524756069373, -1.865540173692247, -0.177816525887704 ]  - [  0.288222836310489, -0.166405536684989, -1.736309880000000 ]- # 23 (Cl)  - [ -1.653216660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.653216660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.295015360000000 ]- # 24 (Cl)  - [ -1.653216660000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.653216660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.295015360000000 ]dielectric_constant:  - [  4.368494730000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.368494730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.485314870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0146619800000000, -0.0030629200000000,  0.0008111100000000 ]  - [  -0.0000619800000000,  0.0000489700000000, -0.0000389600000000 ]  - [   0.0026158200000000,  0.0003147700000000,  0.0000471400000000 ]  - [   0.0000076700000000,  0.0000161000000000, -0.0000091300000000 ]  - [  -0.0008714800000000, -0.0005496100000000,  0.0000415600000000 ]  - [  -0.0003719200000000, -0.0002524100000000, -0.0000469700000000 ]  - [   0.0007132400000000, -0.0000998000000000, -0.0001047300000000 ]  - [   0.0003646500000000, -0.0002089600000000, -0.0000543500000000 ]  - [  -0.0000543200000000,  0.0003765000000000,  0.0007942100000000 ]  - [   0.0000461600000000,  0.0003185700000000, -0.0006780800000000 ]  - [  -0.0004582300000000, -0.0000285800000000,  0.0002232400000000 ]  - 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[  -0.0001527300000000,  0.0002345800000000, -0.0005460600000000 ]  - [  -0.0000666900000000, -0.0003656200000000, -0.0001168600000000 ]  - [   0.0002355800000000, -0.0001064400000000, -0.0000665900000000 ]  - [   0.0035787900000000, -0.0014863600000000,  0.0021852500000000 ]  - [   0.0000431500000000,  0.0000064900000000,  0.0003691400000000 ]  - [   0.0024543000000000, -0.0009257900000000, -0.0012369100000000 ]  - [   0.0000585500000000, -0.0000157300000000, -0.0001439700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0149629100000000,  0.0029166400000000, -0.0007220700000000 ]  - [   0.0001627600000000, -0.0001067400000000,  0.0001088100000000 ]  - [  -0.0027453700000000, -0.0003721600000000,  0.0000212600000000 ]  - [  -0.0001095900000000, -0.0000739500000000,  0.0000774700000000 ]  - [   0.0002198400000000,  0.0001808700000000, -0.0000430300000000 ]  - [  -0.0002777200000000, -0.0001225100000000,  0.0000438400000000 ]  - 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[  -0.0001122000000000, -0.0004482600000000,  0.0000977800000000 ]  - [  -0.0006747600000000,  0.0001085400000000, -0.0002426200000000 ]  - [  -0.0003472000000000,  0.0001879600000000,  0.0000247600000000 ]  - [  -0.0009699500000000, -0.0014174200000000,  0.0013105800000000 ]  - [  -0.0000043800000000,  0.0000540200000000,  0.0009916500000000 ]  - [  -0.0007438100000000,  0.0003591900000000,  0.0024533800000000 ]  - [  -0.0002336300000000,  0.0000440600000000,  0.0009967500000000 ]  - [  -0.0009329100000000, -0.0016036300000000, -0.0004455000000000 ]  - [  -0.0002448800000000, -0.0001147900000000, -0.0001749300000000 ]  - [   0.0008362700000000,  0.0003196800000000, -0.0003434400000000 ]  - [   0.0005453500000000,  0.0002538600000000, -0.0001117100000000 ]  - [   0.0000330200000000,  0.0000948800000000, -0.0008044000000000 ]  - [   0.0001860900000000,  0.0003298400000000, -0.0010096300000000 ]  - [  -0.0025844600000000, -0.0024610500000000,  0.0005696400000000 ]  - [  -0.0000550300000000,  0.0002983000000000, -0.0001727900000000 ]  - 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[  -0.0000390600000000,  0.0000225500000000,  0.0005230100000000 ]  - [  -0.0000474400000000,  0.0000099500000000, -0.0010908400000000 ]  - [   0.0000067700000000,  0.0000031800000000,  0.0003030800000000 ]  - [  -0.0002209000000000,  0.0008921000000000, -0.0004010300000000 ]  - [  -0.0004265800000000, -0.0003445700000000,  0.0002436300000000 ]  - [   0.0001545600000000, -0.0000892400000000, -0.0003895200000000 ]  - [   0.0004048200000000, -0.0002337200000000,  0.0001869900000000 ]  - [   0.0005806200000000,  0.0004428800000000,  0.0009689000000000 ]  - [  -0.0005760300000000, -0.0005905100000000,  0.0009764400000000 ]  - [  -0.0000932400000000, -0.0007242700000000,  0.0009689000000000 ]  - [   0.0002233800000000,  0.0007941100000000,  0.0009764400000000 ]  - [  -0.0008830300000000, -0.0002547400000000, -0.0004010300000000 ]  - [   0.0000851200000000,  0.0005417100000000,  0.0002436300000000 ]  - [  -0.0000323400000000,  0.0000361000000000, -0.0010908400000000 ]  - [   0.0000006300000000, -0.0000074500000000,  0.0003030800000000 ]  - 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[  -0.0013925000000000,  0.0008039600000000,  0.0025346600000000 ]  - [  -0.0000828400000000,  0.0000478300000000, -0.0004661400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [  -0.0006567200000000,  0.0003791600000000,  0.0130541000000000 ]  - [   0.0001230700000000, -0.0000710600000000, -0.0004543900000000 ]  - [  -0.0000351600000000, -0.0000606400000000,  0.0011573900000000 ]  - [  -0.0000935800000000, -0.0000523700000000, -0.0002375600000000 ]  - [  -0.0004270500000000, -0.0012666900000000,  0.0004071500000000 ]  - [  -0.0002222600000000, -0.0000309700000000, -0.0002429300000000 ]  - [   0.0004935100000000, -0.0002849300000000,  0.0003933100000000 ]  - [   0.0002437100000000, -0.0001407100000000, -0.0001868700000000 ]  - [  -0.0005853800000000, -0.0005457500000000, -0.0009117900000000 ]  - [   0.0005694800000000,  0.0004883200000000, -0.0009045300000000 ]  - [   0.0001799400000000,  0.0007798300000000, -0.0009117900000000 ]  - 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