# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ea8deaa-5c5f-4843-8c73-3b2ae5008941/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 RbPbF3 / Cc (9) / materials id 674508](https://mdr.nims.go.jp/datasets/fc6eb8ef-22fd-4767-b86a-b454aa373ca2) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.610822540000000, -3.369665555000000, 0.000012070000000 ] # a - [ 5.610822540000000, 3.369665555000000, 0.000012070000000 ] # b - [ -3.585341060000000, 0.000000000000000, 5.471683650000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.711181100000000, 0.211039720000000, 0.756612750000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.211039720000000, 0.711181100000000, 0.256612750000000 ] mass: 85.467800 - symbol: Pb # 3 coordinates: [ 0.451282480000000, 0.951349840000000, 0.016221020000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.951349840000000, 0.451282480000000, 0.516221020000000 ] mass: 207.200000 - symbol: F # 5 coordinates: [ 0.123682710000000, 0.793738350000000, 0.817493240000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.649784810000000, 0.623770950000000, 0.173758260000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.623770950000000, 0.649784810000000, 0.673758260000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.793738350000000, 0.123682710000000, 0.317493240000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.294048220000000, 0.149553580000000, 0.344109350000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.149553580000000, 0.294048220000000, 0.844109350000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.089113368253165, -0.148382678292238, 0.058391865946594 ] # a* - [ 0.089113368253165, 0.148382678292238, 0.058391865946594 ] # b* - [ -0.000000393150783, 0.000000000000000, 0.182758846158870 ] # c*unit_cell: lattice: - [ 11.221645080000000, 0.000000000000000, 0.000024140000000 ] # a - [ 0.000000000000000, 6.739331110000000, 0.000000000000000 ] # b - [ -3.585341060000000, 0.000000000000000, 5.471683650000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.961110410000000, 0.249929310000000, 0.756612750000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.461110410000000, 0.250070690000000, 0.256612750000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.461110410000000, 0.749929310000000, 0.756612750000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.961110410000000, 0.750070690000000, 0.256612750000000 ] mass: 85.467800 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.701316160000000, 0.250033680000000, 0.016221020000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.201316160000000, 0.249966320000000, 0.516221020000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.201316160000000, 0.750033680000000, 0.016221020000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.701316160000000, 0.749966320000000, 0.516221020000000 ] mass: 207.200000 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.458710530000000, 0.335027820000000, 0.817493240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.136777880000000, 0.486993070000000, 0.173758260000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.136777880000000, 0.513006930000000, 0.673758260000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.958710530000000, 0.164972180000000, 0.317493240000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.221800900000000, 0.927752680000000, 0.344109350000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.221800900000000, 0.072247320000000, 0.844109350000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.958710530000000, 0.835027820000000, 0.817493240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.636777880000000, 0.986993070000000, 0.173758260000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 17 coordinates: [ 0.636777880000000, 0.013006930000000, 0.673758260000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 18 coordinates: [ 0.458710530000000, 0.664972180000000, 0.317493240000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 19 coordinates: [ 0.721800900000000, 0.427752680000000, 0.344109350000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.721800900000000, 0.572247320000000, 0.844109350000000 ] mass: 18.998403 reduced_to: 14supercell: lattice: - [ 11.221645080000000, 0.000000000000000, 0.000024140000000 ] # a - [ 0.000000000000000, 13.478662220000000, 0.000000000000000 ] # b - [ -7.170682120000000, 0.000000000000000, 10.943367300000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.961110410000000, 0.124964655000000, 0.378306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.961110410000000, 0.624964655000000, 0.378306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.961110410000000, 0.124964655000000, 0.878306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.961110410000000, 0.624964655000000, 0.878306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.461110410000000, 0.125035345000000, 0.128306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.461110410000000, 0.625035345000000, 0.128306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.461110410000000, 0.125035345000000, 0.628306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.461110410000000, 0.625035345000000, 0.628306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.461110410000000, 0.374964655000000, 0.378306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.461110410000000, 0.874964655000000, 0.378306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 11 coordinates: [ 0.461110410000000, 0.374964655000000, 0.878306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 12 coordinates: [ 0.461110410000000, 0.874964655000000, 0.878306375000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 13 coordinates: [ 0.961110410000000, 0.375035345000000, 0.128306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 14 coordinates: [ 0.961110410000000, 0.875035345000000, 0.128306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 15 coordinates: [ 0.961110410000000, 0.375035345000000, 0.628306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 16 coordinates: [ 0.961110410000000, 0.875035345000000, 0.628306375000000 ] mass: 85.467800 reduced_to: 5 - symbol: Pb # 17 coordinates: [ 0.701316160000000, 0.125016840000000, 0.008110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.701316160000000, 0.625016840000000, 0.008110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.701316160000000, 0.125016840000000, 0.508110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.701316160000000, 0.625016840000000, 0.508110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.201316160000000, 0.124983160000000, 0.258110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.201316160000000, 0.624983160000000, 0.258110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.201316160000000, 0.124983160000000, 0.758110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.201316160000000, 0.624983160000000, 0.758110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.201316160000000, 0.375016840000000, 0.008110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 26 coordinates: [ 0.201316160000000, 0.875016840000000, 0.008110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 27 coordinates: [ 0.201316160000000, 0.375016840000000, 0.508110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 28 coordinates: [ 0.201316160000000, 0.875016840000000, 0.508110510000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 29 coordinates: [ 0.701316160000000, 0.374983160000000, 0.258110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 30 coordinates: [ 0.701316160000000, 0.874983160000000, 0.258110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 31 coordinates: [ 0.701316160000000, 0.374983160000000, 0.758110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 32 coordinates: [ 0.701316160000000, 0.874983160000000, 0.758110510000000 ] mass: 207.200000 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.458710530000000, 0.167513910000000, 0.408746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.458710530000000, 0.667513910000000, 0.408746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.458710530000000, 0.167513910000000, 0.908746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.458710530000000, 0.667513910000000, 0.908746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.136777880000000, 0.243496535000000, 0.086879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.136777880000000, 0.743496535000000, 0.086879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.136777880000000, 0.243496535000000, 0.586879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.136777880000000, 0.743496535000000, 0.586879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.136777880000000, 0.256503465000000, 0.336879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.136777880000000, 0.756503465000000, 0.336879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.136777880000000, 0.256503465000000, 0.836879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.136777880000000, 0.756503465000000, 0.836879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.958710530000000, 0.082486090000000, 0.158746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.958710530000000, 0.582486090000000, 0.158746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.958710530000000, 0.082486090000000, 0.658746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.958710530000000, 0.582486090000000, 0.658746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.221800900000000, 0.463876340000000, 0.172054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.221800900000000, 0.963876340000000, 0.172054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.221800900000000, 0.463876340000000, 0.672054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.221800900000000, 0.963876340000000, 0.672054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.221800900000000, 0.036123660000000, 0.422054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.221800900000000, 0.536123660000000, 0.422054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.221800900000000, 0.036123660000000, 0.922054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.221800900000000, 0.536123660000000, 0.922054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.958710530000000, 0.417513910000000, 0.408746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 58 coordinates: [ 0.958710530000000, 0.917513910000000, 0.408746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 59 coordinates: [ 0.958710530000000, 0.417513910000000, 0.908746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 60 coordinates: [ 0.958710530000000, 0.917513910000000, 0.908746620000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 61 coordinates: [ 0.636777880000000, 0.493496535000000, 0.086879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 62 coordinates: [ 0.636777880000000, 0.993496535000000, 0.086879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 63 coordinates: [ 0.636777880000000, 0.493496535000000, 0.586879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 64 coordinates: [ 0.636777880000000, 0.993496535000000, 0.586879130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 65 coordinates: [ 0.636777880000000, 0.006503465000000, 0.336879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 66 coordinates: [ 0.636777880000000, 0.506503465000000, 0.336879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 67 coordinates: [ 0.636777880000000, 0.006503465000000, 0.836879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 68 coordinates: [ 0.636777880000000, 0.506503465000000, 0.836879130000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 69 coordinates: [ 0.458710530000000, 0.332486090000000, 0.158746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 70 coordinates: [ 0.458710530000000, 0.832486090000000, 0.158746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 71 coordinates: [ 0.458710530000000, 0.332486090000000, 0.658746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 72 coordinates: [ 0.458710530000000, 0.832486090000000, 0.658746620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 73 coordinates: [ 0.721800900000000, 0.213876340000000, 0.172054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 74 coordinates: [ 0.721800900000000, 0.713876340000000, 0.172054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 75 coordinates: [ 0.721800900000000, 0.213876340000000, 0.672054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 76 coordinates: [ 0.721800900000000, 0.713876340000000, 0.672054675000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 77 coordinates: [ 0.721800900000000, 0.286123660000000, 0.422054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 78 coordinates: [ 0.721800900000000, 0.786123660000000, 0.422054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 79 coordinates: [ 0.721800900000000, 0.286123660000000, 0.922054675000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 80 coordinates: [ 0.721800900000000, 0.786123660000000, 0.922054675000000 ] mass: 18.998403 reduced_to: 53born_effective_charge:- # 1 (Rb) - [ 1.224535250000000, -0.002124700000000, 0.011560590000000 ] - [ 0.002085450000000, 1.254294580000000, 0.005796430000000 ] - [ 0.011476310000000, -0.005769390000000, 1.250526150000000 ]- # 2 (Rb) - [ 1.224535250000000, 0.002124700000000, 0.011560590000000 ] - [ -0.002085450000000, 1.254294580000000, -0.005796430000000 ] - [ 0.011476310000000, 0.005769390000000, 1.250526150000000 ]- # 3 (Pb) - [ 3.011252620000000, -0.088786740000000, 0.060810240000000 ] - [ 0.087806010000000, 3.173698520000000, 0.240036260000000 ] - [ 0.060559480000000, -0.239163910000000, 3.150070800000000 ]- # 4 (Pb) - [ 3.011252620000000, 0.088786740000000, 0.060810240000000 ] - [ -0.087806010000000, 3.173698520000000, -0.240036260000000 ] - [ 0.060559480000000, 0.239163910000000, 3.150070800000000 ]- # 5 (F) - [ -2.105718470000000, 0.055697210000000, -0.943075100000000 ] - [ 0.040054330000000, -0.824682890000000, 0.025128480000000 ] - [ -0.964535590000000, 0.061035900000000, -1.425384370000000 ]- # 6 (F) - [ -1.075865330000000, -0.581420900000000, 0.430548740000000 ] - [ -0.611197440000000, -1.851921920000000, 0.775256240000000 ] - [ 0.443566380000000, 0.806530490000000, -1.426411520000000 ]- # 7 (F) - [ -1.075865330000000, 0.581420900000000, 0.430548740000000 ] - [ 0.611197440000000, -1.851921920000000, -0.775256240000000 ] - [ 0.443566380000000, -0.806530490000000, -1.426411520000000 ]- # 8 (F) - [ -2.105718470000000, -0.055697210000000, -0.943075100000000 ] - [ -0.040054330000000, -0.824682890000000, -0.025128480000000 ] - [ -0.964535590000000, -0.061035900000000, -1.425384370000000 ]- # 9 (F) - [ -1.054204070000000, 0.544635310000000, 0.440155530000000 ] - [ 0.550126140000000, -1.751388290000000, -0.855988000000000 ] - [ 0.448933420000000, -0.811119710000000, -1.548801060000000 ]- # 10 (F) - [ -1.054204070000000, -0.544635310000000, 0.440155530000000 ] - [ -0.550126140000000, -1.751388290000000, 0.855988000000000 ] - [ 0.448933420000000, 0.811119710000000, -1.548801060000000 ]dielectric_constant: - [ 2.822693050000000, 0.000000000000000, 0.009805020000000 ] - [ 0.000000000000000, 2.846632480000000, 0.000000000000000 ] - [ 0.009795730000000, 0.000000000000000, 2.843735250000000 ]displacements:- atom: 1 displacement: [ 0.0099999999999769, 0.0000000000000000, 0.0000000215119974 ] forces: - [ -0.0196419900000000, 0.0001219300000000, -0.0014614300000000 ] - [ -0.0006146900000000, 0.0001199300000000, -0.0002272000000000 ] - [ -0.0002100300000000, 0.0000858600000000, -0.0007240600000000 ] - [ -0.0003527600000000, 0.0001224700000000, -0.0001909600000000 ] - [ 0.0009999300000000, -0.0001423200000000, 0.0009598400000000 ] - [ -0.0001537500000000, -0.0001183600000000, 0.0000409800000000 ] - [ 0.0010033100000000, -0.0000213200000000, 0.0011063800000000 ] - [ -0.0001539000000000, -0.0001178200000000, 0.0000038100000000 ] - [ 0.0004662800000000, 0.0001556200000000, 0.0000179600000000 ] - [ 0.0004664100000000, 0.0001052100000000, -0.0000178800000000 ] - [ -0.0002859800000000, 0.0000735200000000, 0.0002553400000000 ] - [ -0.0002860300000000, 0.0001612200000000, 0.0002295600000000 ] - [ -0.0006329600000000, 0.0005552900000000, -0.0007797100000000 ] - [ -0.0005403200000000, -0.0008327200000000, -0.0006292900000000 ] - [ -0.0006289200000000, -0.0006867100000000, -0.0006920900000000 ] - [ -0.0005362700000000, 0.0005328900000000, -0.0006214100000000 ] - [ -0.0012295400000000, 0.0004231000000000, -0.0004955600000000 ] - [ 0.0012897600000000, -0.0003827000000000, -0.0014600500000000 ] - [ 0.0070613800000000, -0.0003988700000000, -0.0039081800000000 ] - [ 0.0019260700000000, -0.0002959500000000, -0.0020278300000000 ] - [ 0.0108447200000000, 0.0003684100000000, -0.0063269700000000 ] - [ 0.0018899100000000, 0.0002994900000000, -0.0018935700000000 ] - [ -0.0001238400000000, 0.0000388400000000, -0.0017102100000000 ] - [ 0.0013849700000000, 0.0003735400000000, -0.0014893200000000 ] - [ 0.0023639400000000, 0.0000016600000000, -0.0019124900000000 ] - [ 0.0022437600000000, -0.0005686600000000, -0.0021125400000000 ] - [ 0.0008408400000000, 0.0031242100000000, 0.0003383400000000 ] - 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