# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16e133be-4ff8-40e7-bfb4-62cdeda97180/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 YCl3 / C2/m (12) / materials id 27455](https://mdr.nims.go.jp/datasets/9bd70c75-0d6a-45b1-9db2-d8f593bc0b8e)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.433162820000000,    -5.935346565000000,     0.032972990000000 ] # a  - [     3.433162820000000,     5.935346565000000,     0.032972990000000 ] # b  - [    -2.280190060000000,     0.000000000000000,     6.292673270000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.424263210000000,  0.054038850000000,  0.766067330000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.945961150000000,  0.575736790000000,  0.233932670000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.203161310000000,  0.203161310000000,  0.236343310000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.796838690000000,  0.796838690000000,  0.763656690000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.054038850000000,  0.424263210000000,  0.766067330000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.575736790000000,  0.945961150000000,  0.233932670000000 ]    mass: 35.453000  - symbol: Y  # 7    coordinates: [  0.166556360000000,  0.833443640000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.833443640000000,  0.166556360000000,  0.000000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.145133213469013,    -0.084241079189619,     0.052589940161934 ] # a*  - [     0.145133213469013,     0.084241079189619,     0.052589940161934 ] # b*  - [    -0.001520967573256,     0.000000000000000,     0.158363840310730 ] # c*unit_cell:  lattice:  - [     6.866325640000000,     0.000000000000000,     0.065945980000000 ] # a  - [     0.000000000000000,    11.870693129999999,     0.000000000000000 ] # b  - [    -2.280190060000000,     0.000000000000000,     6.292673270000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.239151030000000,  0.814887820000000,  0.766067330000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.760848970000000,  0.814887820000000,  0.233932670000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.203161310000000,  0.000000000000000,  0.236343310000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.796838690000000,  0.000000000000000,  0.763656690000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.239151030000000,  0.185112180000000,  0.766067330000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.760848970000000,  0.185112180000000,  0.233932670000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.739151030000000,  0.314887820000000,  0.766067330000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.260848970000000,  0.314887820000000,  0.233932670000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.703161310000000,  0.500000000000000,  0.236343310000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.296838690000000,  0.500000000000000,  0.763656690000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.739151030000000,  0.685112180000000,  0.766067330000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.260848970000000,  0.685112180000000,  0.233932670000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Y  # 13    coordinates: [  0.500000000000000,  0.333443640000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.500000000000000,  0.666556360000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.000000000000000,  0.833443640000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.000000000000000,  0.166556360000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 14supercell:  lattice:  - [    13.732651280000001,     0.000000000000000,     0.131891960000000 ] # a  - [     0.000000000000000,    23.741386259999999,     0.000000000000000 ] # b  - [    -4.560380120000000,     0.000000000000000,    12.585346540000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.119575515000000,  0.407443910000000,  0.383033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.619575515000000,  0.407443910000000,  0.383033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.119575515000000,  0.907443910000000,  0.383033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.619575515000000,  0.907443910000000,  0.383033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.119575515000000,  0.407443910000000,  0.883033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.619575515000000,  0.407443910000000,  0.883033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.119575515000000,  0.907443910000000,  0.883033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.619575515000000,  0.907443910000000,  0.883033665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.380424485000000,  0.407443910000000,  0.116966335000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.880424485000000,  0.407443910000000,  0.116966335000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.380424485000000,  0.907443910000000,  0.116966335000000 ]    mass: 35.453000    reduced_to: 9  - 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symbol: Y  # 116    coordinates: [  0.500000000000000,  0.916721820000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 117    coordinates: [  0.000000000000000,  0.416721820000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 118    coordinates: [  0.500000000000000,  0.416721820000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 119    coordinates: [  0.000000000000000,  0.916721820000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 120    coordinates: [  0.500000000000000,  0.916721820000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 121    coordinates: [  0.000000000000000,  0.083278180000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 122    coordinates: [  0.500000000000000,  0.083278180000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 123    coordinates: [  0.000000000000000,  0.583278180000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 124    coordinates: [  0.500000000000000,  0.583278180000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 125    coordinates: [  0.000000000000000,  0.083278180000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 126    coordinates: [  0.500000000000000,  0.083278180000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 127    coordinates: [  0.000000000000000,  0.583278180000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 128    coordinates: [  0.500000000000000,  0.583278180000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 105born_effective_charge:- # 1 (Cl)  - [ -1.566622060000000,  0.545186060000000,  0.121992600000000 ]  - [  0.541095270000000, -0.931622940000000,  0.224555040000000 ]  - [  0.113268550000000,  0.215282630000000, -0.789255570000000 ]- # 2 (Cl)  - [ -1.566622060000000, -0.545186060000000,  0.121992600000000 ]  - [ -0.541095270000000, -0.931622940000000, -0.224555040000000 ]  - [  0.113268550000000, -0.215282630000000, -0.789255570000000 ]- # 3 (Cl)  - [ -0.606804580000000,  0.000000000000000, -0.239793110000000 ]  - [ -0.000000000000000, -1.890414970000000,  0.000000000000000 ]  - [ -0.217856940000000,  0.000000000000000, -0.759868440000000 ]- # 4 (Cl)  - [ -0.606804580000000,  0.000000000000000, -0.239793110000000 ]  - [ -0.000000000000000, -1.890414970000000,  0.000000000000000 ]  - [ -0.217856940000000,  0.000000000000000, -0.759868440000000 ]- # 5 (Cl)  - [ -1.566622060000000, -0.545186060000000,  0.121992600000000 ]  - [ -0.541095270000000, -0.931622940000000, -0.224555040000000 ]  - [  0.113268550000000, -0.215282630000000, -0.789255570000000 ]- # 6 (Cl)  - [ -1.566622060000000,  0.545186060000000,  0.121992600000000 ]  - [  0.541095270000000, -0.931622940000000,  0.224555040000000 ]  - [  0.113268550000000,  0.215282630000000, -0.789255570000000 ]- # 7 (Y)  - [  3.740048710000000, -0.000000000000000, -0.004192090000000 ]  - [  0.000000000000000,  3.753660840000001,  0.000000000000000 ]  - [ -0.008680150000000, -0.000000000000000,  2.338379570000000 ]- # 8 (Y)  - [  3.740048710000000, -0.000000000000000, -0.004192090000000 ]  - [  0.000000000000000,  3.753660840000001,  0.000000000000000 ]  - [ -0.008680150000000, -0.000000000000000,  2.338379570000000 ]dielectric_constant:  - [  2.921364550000000,  0.000000000000000, -0.006265920000000 ]  - [  0.000000000000000,  2.927092990000000,  0.000000000000000 ]  - [ -0.006260930000000,  0.000000000000000,  2.536353600000000 ]displacements:- atom:    1  displacement:    [   0.0099995388228076,  0.0000000000000000,  0.0000960381755530 ]  forces:  - [  -0.0472808100000000,  0.0149323400000000,  0.0121695900000000 ]  - [   0.0013308700000000, -0.0008254100000000,  0.0009126100000000 ]  - [  -0.0000712400000000, -0.0005759300000000,  0.0009627800000000 ]  - [  -0.0000226600000000, -0.0005858700000000,  0.0009546200000000 ]  - [  -0.0002536800000000, -0.0002090200000000,  0.0005879500000000 ]  - [   0.0000367500000000, -0.0005465800000000,  0.0011004700000000 ]  - [  -0.0000717900000000, -0.0005505900000000,  0.0009500000000000 ]  - [  -0.0000540200000000, -0.0005594400000000,  0.0009592400000000 ]  - [   0.0002985500000000, -0.0004049200000000, -0.0010698400000000 ]  - [   0.0000596100000000, -0.0003380500000000, -0.0004764400000000 ]  - [   0.0000654700000000, -0.0005555500000000, -0.0009579400000000 ]  - [   0.0000614100000000, -0.0005547600000000, -0.0009541600000000 ]  - [   0.0026980800000000,  0.0003774100000000,  0.0008949700000000 ]  - [   0.0062239800000000,  0.0016471800000000, -0.0033736700000000 ]  - [   0.0000489300000000, -0.0005869600000000, -0.0009652600000000 ]  - [   0.0000468700000000, -0.0005762000000000, -0.0009574200000000 ]  - [  -0.0004587400000000, -0.0001140000000000, -0.0008738900000000 ]  - [  -0.0004252300000000, -0.0001136900000000, -0.0008281300000000 ]  - [  -0.0005747700000000,  0.0002059900000000, -0.0010633600000000 ]  - [  -0.0003367400000000,  0.0001226300000000, -0.0007237400000000 ]  - [  -0.0004833800000000, -0.0001635200000000, -0.0008568800000000 ]  - 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[   0.0002828800000000, -0.0009824900000000,  0.0010206400000000 ]  - [  -0.0000829100000000, -0.0005809300000000,  0.0010408000000000 ]  - [  -0.0001223100000000, -0.0004576000000000,  0.0009140200000000 ]  - [  -0.0001229300000000, -0.0004755300000000,  0.0009112500000000 ]  - [  -0.0000802000000000, -0.0005149000000000,  0.0009278900000000 ]  - [   0.0000477900000000, -0.0005840000000000, -0.0010431400000000 ]  - [   0.0001493400000000, -0.0004532200000000, -0.0009021900000000 ]  - [   0.0000462000000000, -0.0005230800000000, -0.0009727100000000 ]  - [   0.0001496700000000, -0.0004688700000000, -0.0008886900000000 ]  - [  -0.0003923400000000, -0.0007690400000000, -0.0008619000000000 ]  - [   0.0003789300000000, -0.0004061300000000, -0.0009834100000000 ]  - [  -0.0003915600000000, -0.0009746000000000, -0.0010525500000000 ]  - [   0.0003794800000000, -0.0003481700000000, -0.0009280200000000 ]  - [  -0.0004663200000000,  0.0000038200000000, -0.0010008400000000 ]  - [  -0.0004213400000000,  0.0001894300000000, -0.0007560000000000 ]  - [  -0.0004484100000000, -0.0000984100000000, -0.0008577200000000 ]  - [  -0.0004213700000000, -0.0001197600000000, -0.0008120500000000 ]  - [   0.0006428900000000, -0.0046892900000000,  0.0012744200000000 ]  - [  -0.0002741900000000,  0.0007371200000000, -0.0008981600000000 ]  - [  -0.0004934900000000, -0.0001695000000000, -0.0008604700000000 ]  - [  -0.0003919600000000, -0.0002193700000000, -0.0008439600000000 ]  - [  -0.0002708300000000, -0.0021299500000000,  0.0004480100000000 ]  - [   0.0008459100000000,  0.0007487200000000,  0.0010271300000000 ]  - [   0.0003911100000000, -0.0001674600000000,  0.0008342800000000 ]  - [   0.0004972500000000, -0.0002205700000000,  0.0008719900000000 ]  - [   0.0003830100000000,  0.0000644000000000,  0.0007239800000000 ]  - [   0.0005293300000000,  0.0001489300000000,  0.0009699200000000 ]  - [   0.0004197800000000, -0.0001062200000000,  0.0008094300000000 ]  - [   0.0004508100000000, -0.0001107500000000,  0.0008603700000000 ]  - [   0.0041264600000000,  0.0001087600000000,  0.0014630200000000 ]  - [   0.0040815600000000,  0.0028589100000000,  0.0010731500000000 ]  - [  -0.0001502000000000,  0.0004110200000000,  0.0009244500000000 ]  - [  -0.0001511600000000,  0.0003960900000000,  0.0009149400000000 ]  - [  -0.0000600400000000,  0.0006056100000000,  0.0009982700000000 ]  - [  -0.0000565300000000,  0.0005566400000000,  0.0008246400000000 ]  - [  -0.0001342900000000,  0.0004311600000000,  0.0009250600000000 ]  - [  -0.0001350600000000,  0.0004273800000000,  0.0009213300000000 ]  - [   0.0000971900000000,  0.0007264100000000, -0.0016776200000000 ]  - [   0.0002282000000000,  0.0004357500000000, -0.0007725600000000 ]  - [   0.0001258500000000,  0.0004338000000000, -0.0009257200000000 ]  - [   0.0001436700000000,  0.0004249100000000, -0.0009168100000000 ]  - [  -0.0041676700000000,  0.0035168500000000, -0.0033350000000000 ]  - [   0.0017492300000000,  0.0001656200000000, -0.0009586500000000 ]  - [   0.0001264900000000,  0.0004079100000000, -0.0009139400000000 ]  - [   0.0001745600000000,  0.0003995400000000, -0.0009233300000000 ]  - [   0.0001176300000000, -0.0001457700000000,  0.0001315400000000 ]  - [  -0.0000977300000000, -0.0004107000000000, -0.0001191100000000 ]  - [   0.0001548900000000, -0.0000679200000000,  0.0001524300000000 ]  - [  -0.0001607500000000, -0.0000190700000000, -0.0001464700000000 ]  - [   0.0004847100000000,  0.0022666600000000,  0.0003809800000000 ]  - [  -0.0002842400000000, -0.0010984700000000, -0.0000255300000000 ]  - [   0.0007473200000000,  0.0000453100000000,  0.0000204700000000 ]  - [  -0.0007775900000000,  0.0003159600000000, -0.0000320800000000 ]  - [  -0.0000088600000000, -0.0001346100000000,  0.0007249400000000 ]  - [  -0.0004023800000000, -0.0001784100000000, -0.0004378400000000 ]  - [   0.0000254600000000,  0.0004595600000000,  0.0000238600000000 ]  - [  -0.0000266200000000,  0.0004735300000000, -0.0000245900000000 ]  - [   0.0114462000000000, -0.0070299200000000,  0.0051214300000000 ]  - [  -0.0042046900000000, -0.0017878200000000, -0.0001551600000000 ]  - [   0.0000578400000000,  0.0005626600000000,  0.0000081700000000 ]  - [  -0.0000578500000000,  0.0005979000000000, -0.0000067200000000 ]  - [   0.0007841600000000, -0.0007488800000000,  0.0007537000000000 ]  - [  -0.0004621600000000, -0.0005203000000000, -0.0003110200000000 ]  - [   0.0000285700000000,  0.0000316400000000,  0.0000222500000000 ]  - [  -0.0000290200000000,  0.0000389100000000, -0.0000253800000000 ]  - [   0.0249155100000000, -0.0042080400000000, -0.0147490100000000 ]  - [  -0.0042617200000000, -0.0018273800000000, -0.0006279800000000 ]  - [   0.0000561200000000,  0.0001256600000000,  0.0000091600000000 ]  - [  -0.0000584600000000,  0.0001489100000000, -0.0000051000000000 ]  - [   0.0001833300000000,  0.0003990300000000,  0.0001283400000000 ]  - [  -0.0001881500000000,  0.0004192300000000, -0.0001419400000000 ]  - [   0.0001979400000000,  0.0001023100000000,  0.0002045400000000 ]  - [  -0.0001284900000000,  0.0000766100000000, -0.0001007800000000 ]  - [   0.0006610500000000,  0.0004872100000000,  0.0000373100000000 ]  - [  -0.0007139300000000,  0.0006940400000000,  0.0000003800000000 ]  - [   0.0005680600000000,  0.0032261800000000,  0.0003885600000000 ]  - [  -0.0004361400000000, -0.0008209400000000, -0.0002275200000000 ]- atom:    1  displacement:    [  -0.0099995388228076,  0.0000000000000000, -0.0000960381755530 ]  forces:  - [   0.0480412700000000, -0.0157589200000000, -0.0114341600000000 ]  - [  -0.0015351000000000, -0.0001623400000000,  0.0009718200000000 ]  - [  -0.0001290300000000, -0.0004144800000000,  0.0009210700000000 ]  - [  -0.0001796800000000, -0.0004034500000000,  0.0009298700000000 ]  - [   0.0000514300000000, -0.0007815100000000,  0.0012965800000000 ]  - [  -0.0002363000000000, -0.0004437100000000,  0.0007837600000000 ]  - [  -0.0001300300000000, -0.0004388500000000,  0.0009346600000000 ]  - [  -0.0001463100000000, -0.0004302900000000,  0.0009246200000000 ]  - [  -0.0000972400000000, -0.0005861500000000, -0.0008187500000000 ]  - [   0.0001441900000000, -0.0006484900000000, -0.0014074000000000 ]  - [   0.0001369300000000, -0.0004337300000000, -0.0009288800000000 ]  - [   0.0001407200000000, -0.0004356300000000, -0.0009341800000000 ]  - [  -0.0024928600000000, -0.0013717500000000, -0.0027666800000000 ]  - [  -0.0060762800000000, -0.0026542000000000,  0.0015029900000000 ]  - [   0.0001546500000000, -0.0004027600000000, -0.0009231200000000 ]  - [   0.0001551600000000, -0.0004135600000000, -0.0009303100000000 ]  - [  -0.0004257900000000,  0.0001148900000000, -0.0008254900000000 ]  - [  -0.0004598700000000,  0.0001145900000000, -0.0008713000000000 ]  - [  -0.0003101500000000, -0.0002073000000000, -0.0006326100000000 ]  - [  -0.0005477200000000, -0.0001226900000000, -0.0009758100000000 ]  - [  -0.0004015100000000,  0.0001652700000000, -0.0008430100000000 ]  - [  -0.0005001000000000,  0.0002103300000000, -0.0008779900000000 ]  - [   0.0002305400000000,  0.0024195800000000,  0.0003733700000000 ]  - [  -0.0008249800000000, -0.0006080200000000, -0.0011058000000000 ]  - [   0.0004026300000000,  0.0002097700000000,  0.0008555100000000 ]  - [   0.0004944900000000,  0.0001665600000000,  0.0008708100000000 ]  - [   0.0000477500000000, -0.0007473600000000,  0.0006797200000000 ]  - [  -0.0013339300000000,  0.0036130700000000,  0.0008400400000000 ]  - [   0.0004275200000000,  0.0001218100000000,  0.0008248700000000 ]  - [   0.0004574200000000,  0.0001082700000000,  0.0008685000000000 ]  - [   0.0004207500000000, -0.0001624000000000,  0.0007846200000000 ]  - [   0.0005374000000000, -0.0000795900000000,  0.0010612800000000 ]  - [   0.0003318600000000,  0.0009291500000000,  0.0010414500000000 ]  - [  -0.0003436500000000,  0.0003709600000000,  0.0009504500000000 ]  - [   0.0004886900000000,  0.0008088300000000,  0.0008409000000000 ]  - [  -0.0004413100000000,  0.0003925000000000,  0.0009890900000000 ]  - [  -0.0000335600000000,  0.0005551300000000,  0.0009789900000000 ]  - [  -0.0001587600000000,  0.0004683100000000,  0.0008959700000000 ]  - [  -0.0000768100000000,  0.0005672400000000,  0.0010697900000000 ]  - [  -0.0001463200000000,  0.0004658100000000,  0.0009115900000000 ]  - [   0.0000530800000000,  0.0005498800000000, -0.0009514700000000 ]  - 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