# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c326afe1-b3da-4f29-80ba-1b3cd8ab3c2e/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 Sr2CuClO2 / P3_121 (152) / materials id 561243](https://mdr.nims.go.jp/datasets/c74fec8a-667b-419a-97b2-ccb2c4858294) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.983449530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.991724750000000, 3.449768490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.235411039999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.332935130000000, 0.999381050000000, 0.576936580000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.666445940000000, 0.667064870000000, 0.243603240000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.333554060000000, 0.000618950000000, 0.089730090000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.667064870000000, 0.666445940000000, 0.756396760000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.999381050000000, 0.332935130000000, 0.423063420000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.000618950000000, 0.333554060000000, 0.910269910000000 ] mass: 87.620000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.332870240000000, 0.666666670000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.667129760000000, 0.667129760000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.332870240000000, 0.000000000000000, 0.333333330000000 ] mass: 63.546000 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.333952320000000, 0.166666670000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.666047680000000, 0.666047680000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.333952320000000, 0.000000000000000, 0.833333330000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.999600480000000, 0.332721940000000, 0.600834550000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.667278060000000, 0.666878540000000, 0.934167880000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.332721940000000, 0.999600480000000, 0.399165450000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000399520000000, 0.333121460000000, 0.732498790000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.666878540000000, 0.667278060000000, 0.065832120000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.333121460000000, 0.000399520000000, 0.267501210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.251038702127098, 0.144937261060791, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.289874524304673, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.036716905007651 ] # c*unit_cell: lattice: - [ 3.983449530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.991724750000000, 3.449768490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.235411039999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.332935130000000, 0.999381050000000, 0.576936580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666445940000000, 0.667064870000000, 0.243603240000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.333554060000000, 0.000618950000000, 0.089730090000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.667064870000000, 0.666445940000000, 0.756396760000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.999381050000000, 0.332935130000000, 0.423063420000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000618950000000, 0.333554060000000, 0.910269910000000 ] mass: 87.620000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.332870240000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.667129760000000, 0.667129760000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.332870240000000, 0.000000000000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.333952320000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.666047680000000, 0.666047680000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.333952320000000, 0.000000000000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.999600480000000, 0.332721940000000, 0.600834550000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.667278060000000, 0.666878540000000, 0.934167880000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.332721940000000, 0.999600480000000, 0.399165450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000399520000000, 0.333121460000000, 0.732498790000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.666878540000000, 0.667278060000000, 0.065832120000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.333121460000000, 0.000399520000000, 0.267501210000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 7.966899060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.983449500000000, 6.899536980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.235411039999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.166467565000000, 0.499690525000000, 0.576936580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666467565000000, 0.499690525000000, 0.576936580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.166467565000000, 0.999690525000000, 0.576936580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.666467565000000, 0.999690525000000, 0.576936580000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333222970000000, 0.333532435000000, 0.243603240000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.833222970000000, 0.333532435000000, 0.243603240000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.333222970000000, 0.833532435000000, 0.243603240000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.833222970000000, 0.833532435000000, 0.243603240000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.166777030000000, 0.000309475000000, 0.089730090000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.666777030000000, 0.000309475000000, 0.089730090000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.166777030000000, 0.500309475000000, 0.089730090000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.666777030000000, 0.500309475000000, 0.089730090000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.333532435000000, 0.333222970000000, 0.756396760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.833532435000000, 0.333222970000000, 0.756396760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.333532435000000, 0.833222970000000, 0.756396760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.833532435000000, 0.833222970000000, 0.756396760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.499690525000000, 0.166467565000000, 0.423063420000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.999690525000000, 0.166467565000000, 0.423063420000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.499690525000000, 0.666467565000000, 0.423063420000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.999690525000000, 0.666467565000000, 0.423063420000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.000309475000000, 0.166777030000000, 0.910269910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500309475000000, 0.166777030000000, 0.910269910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.000309475000000, 0.666777030000000, 0.910269910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.500309475000000, 0.666777030000000, 0.910269910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.166435120000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.166435120000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.666435120000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.666435120000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.333564880000000, 0.333564880000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.833564880000000, 0.333564880000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.333564880000000, 0.833564880000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.833564880000000, 0.833564880000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.166435120000000, 0.000000000000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.666435120000000, 0.000000000000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.166435120000000, 0.500000000000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.666435120000000, 0.500000000000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.166976160000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.166976160000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.666976160000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.666976160000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.333023840000000, 0.333023840000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.833023840000000, 0.333023840000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.333023840000000, 0.833023840000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.833023840000000, 0.833023840000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.166976160000000, 0.000000000000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.666976160000000, 0.000000000000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.166976160000000, 0.500000000000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.666976160000000, 0.500000000000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.499800240000000, 0.166360970000000, 0.600834550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.999800240000000, 0.166360970000000, 0.600834550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.499800240000000, 0.666360970000000, 0.600834550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.999800240000000, 0.666360970000000, 0.600834550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.333639030000000, 0.333439270000000, 0.934167880000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.833639030000000, 0.333439270000000, 0.934167880000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.333639030000000, 0.833439270000000, 0.934167880000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.833639030000000, 0.833439270000000, 0.934167880000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.166360970000000, 0.499800240000000, 0.399165450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.666360970000000, 0.499800240000000, 0.399165450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.166360970000000, 0.999800240000000, 0.399165450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.666360970000000, 0.999800240000000, 0.399165450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000199760000000, 0.166560730000000, 0.732498790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500199760000000, 0.166560730000000, 0.732498790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000199760000000, 0.666560730000000, 0.732498790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500199760000000, 0.666560730000000, 0.732498790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.333439270000000, 0.333639030000000, 0.065832120000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.833439270000000, 0.333639030000000, 0.065832120000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.333439270000000, 0.833639030000000, 0.065832120000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.833439270000000, 0.833639030000000, 0.065832120000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.166560730000000, 0.000199760000000, 0.267501210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.666560730000000, 0.000199760000000, 0.267501210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.166560730000000, 0.500199760000000, 0.267501210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.666560730000000, 0.500199760000000, 0.267501210000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Sr) - [ 2.588872380000000, -0.000549050000000, -0.000282720000000 ] - [ -0.000026080000000, 2.589156880000000, -0.000131730000000 ] - [ -0.000033910000000, -0.000028460000000, 2.159277450000000 ]- # 2 (Sr) - [ 2.589334793593381, -0.000240894610750, 0.000027278472418 ] - [ 0.000282075384813, 2.588694466406619, 0.000310707702489 ] - [ -0.000007692082847, 0.000043596921355, 2.159277450000000 ]- # 3 (Sr) - [ 2.588872380004775, 0.000549050000000, 0.000282720000000 ] - [ 0.000026080002474, 2.589156879995225, -0.000131730002459 ] - [ 0.000033909999753, -0.000028460000000, 2.159277450000000 ]- # 4 (Sr) - [ 2.588836716403160, -0.000005489612658, -0.000255441527582 ] - [ -0.000528459609126, 2.589192543596840, -0.000178977700267 ] - [ -0.000041602082979, -0.000015136921355, 2.159277450000000 ]- # 5 (Sr) - [ 2.589334793595476, 0.000240894610749, -0.000027278472418 ] - [ -0.000282075390382, 2.588694466404524, 0.000310707702726 ] - [ 0.000007692083227, 0.000043596921355, 2.159277450000000 ]- # 6 (Sr) - [ 2.588836716403208, 0.000005489612658, 0.000255441527582 ] - [ 0.000528459612220, 2.589192543596792, -0.000178977702489 ] - [ 0.000041602082847, -0.000015136921355, 2.159277450000000 ]- # 7 (Cu) - [ -0.541105550000000, 0.000234550000000, 0.001495280000000 ] - [ 0.000234550000000, -0.541376390000000, 0.000863300000000 ] - [ 0.001549180000000, 0.000894420000000, 1.286021570000000 ]- # 8 (Cu) - [ -0.541105553741542, -0.000234552160497, -0.001495279737222 ] - [ -0.000234552159864, -0.541376386258458, 0.000863300468148 ] - [ -0.001549180435297, 0.000894419232572, 1.286021570000000 ]- # 9 (Cu) - [ -0.541511806258458, 0.000000002158256, -0.000000000262778 ] - [ 0.000000002162105, -0.540970133741542, -0.001726600468148 ] - [ 0.000000000435297, -0.001788839232572, 1.286021570000000 ]- # 10 (Cl) - [ -1.193468840000000, -0.000268270000000, -0.000090890000000 ] - [ -0.000268270000000, -1.193159070000000, -0.000052480000000 ] - [ -0.000042950000000, -0.000024790000000, -1.470919200000000 ]- # 11 (Cl) - [ -1.193468841135074, 0.000268269345027, 0.000090894013564 ] - [ 0.000268269344303, -1.193159068864927, -0.000052473049094 ] - [ 0.000042943769584, -0.000024800791024, -1.470919200000000 ]- # 12 (Cl) - [ -1.193004183864927, 0.000000000657536, -0.000000004013564 ] - [ 0.000000000653134, -1.193623726135074, 0.000104953049094 ] - [ 0.000000006230416, 0.000049590791024, -1.470919200000000 ]- # 13 (O) - [ -1.721688150000000, 0.000713260000000, -0.000586660000000 ] - [ -0.000729400000000, -1.721786180000000, -0.000177810000000 ] - [ -0.000721560000000, -0.000256950000000, -2.066828630000000 ]- # 14 (O) - [ -1.721768661320725, 0.000682916767909, 0.000447317979360 ] - [ -0.000759743231350, -1.721705668679275, -0.000419157463711 ] - [ 0.000583305224635, -0.000496414289809, -2.066828630000000 ]- # 15 (O) - [ -1.721754683676543, -0.000767813232927, -0.000139342020640 ] - [ 0.000674846766872, -1.721719646323458, 0.000596967464923 ] - [ -0.000138254768813, 0.000753364289809, -2.066828630000000 ]- # 16 (O) - [ -1.721768661326664, -0.000682916767909, -0.000447317979360 ] - [ 0.000759743231898, -1.721705668673336, -0.000419157459821 ] - [ -0.000583305228952, -0.000496414289809, -2.066828630000000 ]- # 17 (O) - [ -1.721688150006203, -0.000713260000000, 0.000586660000000 ] - [ 0.000729399999148, -1.721786179993797, -0.000177810005102 ] - [ 0.000721559997766, -0.000256950000000, -2.066828630000000 ]- # 18 (O) - [ -1.721754683669865, 0.000767813232927, 0.000139342020640 ] - [ -0.000674846766568, -1.721719646330135, 0.000596967463711 ] - [ 0.000138254775365, 0.000753364289809, -2.066828630000000 ]dielectric_constant: - [ 3.872257400000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.872257400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.515304870000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0885285600000000, -0.0003727600000000, -0.0005147600000000 ] - [ 0.0232063400000000, 0.0003833700000000, -0.0001084300000000 ] - [ 0.0023051900000000, -0.0116546800000000, 0.0015686800000000 ] - [ 0.0023473700000000, 0.0124536700000000, -0.0017833100000000 ] - [ 0.0003354900000000, -0.0001716600000000, -0.0001035300000000 ] - [ 0.0003360000000000, -0.0001994000000000, -0.0001054800000000 ] - [ 0.0003599000000000, -0.0001858500000000, -0.0001045400000000 ] - [ 0.0003114000000000, -0.0001856900000000, -0.0001045500000000 ] - [ -0.0000083100000000, -0.0003808300000000, 0.0001061000000000 ] - 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