# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/165c958f-b50c-4662-88c2-3d7ecbacb72b/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 La2Te3 / I-42d (122) / materials id 32755](https://mdr.nims.go.jp/datasets/36879924-d6c5-4c43-b381-9c68a285af54)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.752129435000000,     4.752129435000000,    14.307842060000000 ] # a  - [     4.752129435000000,    -4.752129435000000,    14.307842060000000 ] # b  - [     4.752129435000000,     4.752129435000000,   -14.307842060000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.714230230000000,  0.589481370000000,  0.384909360000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.417446770000000,  0.917446770000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.755969160000000,  0.125000000000000,  0.130969160000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.545427990000000,  0.660518630000000,  0.624748860000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.332553230000000,  0.332553230000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.035769770000000,  0.920679130000000,  0.375251140000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.994030840000000,  0.625000000000000,  0.869030840000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.079320870000000,  0.454572010000000,  0.115090640000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.875000000000000,  0.005969160000000,  0.630969160000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.667446770000000,  0.667446770000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.375000000000000,  0.244030840000000,  0.369030840000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.339481370000000,  0.964230230000000,  0.884909360000000 ]    mass: 138.905470  - symbol: La # 13    coordinates: [  0.082553230000000,  0.582553230000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.410518630000000,  0.795427990000000,  0.124748860000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.204572010000000,  0.329320870000000,  0.615090640000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.670679130000000,  0.285769770000000,  0.875251140000000 ]    mass: 138.905470  - symbol: Te # 17    coordinates: [  0.354800060000000,  0.603315080000000,  0.093986820000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.074720290000000,  0.974532290000000,  0.252266640000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.509328260000000,  0.260813240000000,  0.906013180000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.395199940000000,  0.989186760000000,  0.748515020000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.240671740000000,  0.646684920000000,  0.251484980000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.722265650000000,  0.822453650000000,  0.747733360000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.685185220000000,  0.939344540000000,  0.094433640000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.675279710000000,  0.427546350000000,  0.399812000000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.409248420000000,  0.314814780000000,  0.254159320000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.844910900000000,  0.590751580000000,  0.905566360000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.027734350000000,  0.275467710000000,  0.600188000000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.724532290000000,  0.324720290000000,  0.752266640000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.572453650000000,  0.972265650000000,  0.247733360000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.060655460000000,  0.155089100000000,  0.745840680000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.025467710000000,  0.277734350000000,  0.100188000000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.010813240000000,  0.759328260000000,  0.406013180000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.739186760000000,  0.645199940000000,  0.248515020000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.177546350000000,  0.925279710000000,  0.899812000000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.353315080000000,  0.604800060000000,  0.593986820000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.064814780000000,  0.659248420000000,  0.754159320000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.905089100000000,  0.310655460000000,  0.245840680000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.396684920000000,  0.490671740000000,  0.751484980000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.340751580000000,  0.094910900000000,  0.405566360000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.689344540000000,  0.935185220000000,  0.594433640000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.105215989345206,     0.034945870796116 ] # a*  - [     0.105215989345206,     0.000000000000000,     0.034945870796116 ] # b*  - [     0.105215989345206,     0.105215989345206,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.504258869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.504258869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.615684120000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.130080250000000,  0.254829110000000,  0.459401120000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.917446770000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.250000000000000,  0.880969160000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.869919750000000,  0.754829110000000,  0.790598880000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.832553230000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.130080250000000,  0.245170890000000,  0.790598880000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.750000000000000,  0.119030840000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.745170890000000,  0.369919750000000,  0.709401120000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.380969160000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.667446770000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.619030840000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.254829110000000,  0.630080250000000,  0.709401120000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.582553230000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.254829110000000,  0.869919750000000,  0.540598880000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.869919750000000,  0.745170890000000,  0.459401120000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.745170890000000,  0.130080250000000,  0.540598880000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.630080250000000,  0.754829110000000,  0.959401120000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.417446770000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 19    coordinates: [  0.750000000000000,  0.380969160000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 20    coordinates: [  0.369919750000000,  0.254829110000000,  0.290598880000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.332553230000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 22    coordinates: [  0.630080250000000,  0.745170890000000,  0.290598880000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 23    coordinates: [  0.250000000000000,  0.619030840000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 24    coordinates: [  0.245170890000000,  0.869919750000000,  0.209401120000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 25    coordinates: [  0.880969160000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.167446770000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 27    coordinates: [  0.119030840000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 28    coordinates: [  0.754829110000000,  0.130080250000000,  0.209401120000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.082553230000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 30    coordinates: [  0.754829110000000,  0.369919750000000,  0.040598880000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 31    coordinates: [  0.369919750000000,  0.245170890000000,  0.959401120000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 32    coordinates: [  0.245170890000000,  0.630080250000000,  0.040598880000000 ]    mass: 138.905470    reduced_to: 16  - symbol: Te # 33    coordinates: [  0.671250920000000,  0.422735900000000,  0.932064160000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.076039320000000,  0.176227320000000,  0.898492970000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.328749080000000,  0.577264100000000,  0.932064160000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.171250920000000,  0.577264100000000,  0.817935840000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.828749080000000,  0.422735900000000,  0.817935840000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.923960680000000,  0.823772680000000,  0.898492970000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.174296480000000,  0.920137160000000,  0.765048060000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.576039320000000,  0.823772680000000,  0.851507030000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.579862840000000,  0.674296480000000,  0.734951940000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.825703520000000,  0.079862840000000,  0.765048060000000 ]    mass: 127.600000    reduced_to: 42  - 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symbol: Te # 59    coordinates: [  0.828749080000000,  0.077264100000000,  0.432064160000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 60    coordinates: [  0.671250920000000,  0.077264100000000,  0.317935840000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 61    coordinates: [  0.328749080000000,  0.922735900000000,  0.317935840000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 62    coordinates: [  0.423960680000000,  0.323772680000000,  0.398492970000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 63    coordinates: [  0.674296480000000,  0.420137160000000,  0.265048060000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 64    coordinates: [  0.076039320000000,  0.323772680000000,  0.351507030000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 65    coordinates: [  0.079862840000000,  0.174296480000000,  0.234951940000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 66    coordinates: [  0.325703520000000,  0.579862840000000,  0.265048060000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 67    coordinates: [  0.923960680000000,  0.676227320000000,  0.351507030000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 68    coordinates: [  0.176227320000000,  0.576039320000000,  0.148492970000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 69    coordinates: [  0.823772680000000,  0.423960680000000,  0.148492970000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 70    coordinates: [  0.920137160000000,  0.825703520000000,  0.234951940000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 71    coordinates: [  0.176227320000000,  0.923960680000000,  0.101507030000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 72    coordinates: [  0.577264100000000,  0.828749080000000,  0.182064160000000 ]    mass: 127.600000    reduced_to: 48  - symbol: Te # 73    coordinates: [  0.577264100000000,  0.671250920000000,  0.067935840000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 74    coordinates: [  0.823772680000000,  0.076039320000000,  0.101507030000000 ]    mass: 127.600000    reduced_to: 50  - symbol: Te # 75    coordinates: [  0.422735900000000,  0.171250920000000,  0.182064160000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 76    coordinates: [  0.674296480000000,  0.079862840000000,  0.984951940000000 ]    mass: 127.600000    reduced_to: 52  - symbol: Te # 77    coordinates: [  0.325703520000000,  0.920137160000000,  0.984951940000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 78    coordinates: [  0.422735900000000,  0.328749080000000,  0.067935840000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 79    coordinates: [  0.079862840000000,  0.325703520000000,  0.015048060000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 80    coordinates: [  0.920137160000000,  0.674296480000000,  0.015048060000000 ]    mass: 127.600000    reduced_to: 56supercell:  lattice:  - [     9.504258869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.504258869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.615684120000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.130080250000000,  0.254829110000000,  0.459401120000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.917446770000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.250000000000000,  0.880969160000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.869919750000000,  0.754829110000000,  0.790598880000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.832553230000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.130080250000000,  0.245170890000000,  0.790598880000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.750000000000000,  0.119030840000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.745170890000000,  0.369919750000000,  0.709401120000000 ]    mass: 138.905470    reduced_to: 8  - 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