# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82285ce8-6361-4435-8a22-0f092f77acb8/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 La5TlTe8 / I-4 (82) / materials id 35907](https://mdr.nims.go.jp/datasets/b1e0d70e-3be7-4803-8b15-39403afb43b9)

## 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-4"  number: 82  Hall_symbol: "I -4"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,   2 ]primitive_cell:  lattice:  - [    -4.799688500000000,     4.799688470000000,     4.778020915000000 ] # a  - [     4.799688500000000,    -4.799688470000000,     4.778020915000000 ] # b  - [     4.799688470000000,     4.799688500000000,    -4.778020915000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.872289840000000,  0.249990240000000,  0.881589600000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.009299760000000,  0.127710160000000,  0.377700400000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.368400640000000,  0.990700240000000,  0.118410400000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.750009760000000,  0.631599360000000,  0.622299600000000 ]    mass: 138.905470  - symbol: Te # 6    coordinates: [  0.767713960000000,  0.365526270000000,  0.246452670000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.125237100000000,  0.038418060000000,  0.754782460000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.634473730000000,  0.880926400000000,  0.402187690000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.119073600000000,  0.521261290000000,  0.753547330000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.961581940000000,  0.716364400000000,  0.086819040000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.478738710000000,  0.232286040000000,  0.597812310000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.629545360000000,  0.874762900000000,  0.913180960000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.283635600000000,  0.370454640000000,  0.245217540000000 ]    mass: 127.600000  - symbol: Tl # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.000000000325563,     0.104173427413592,     0.104645837449207 ] # a*  - [     0.104173427413592,     0.000000000325563,     0.104645837449207 ] # b*  - [     0.104173427088029,     0.104173427739155,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.599376970000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -0.000000030000000,     9.599376970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.556041830000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.629645000000000,  0.251944600000000,  0.620345240000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.748055400000000,  0.629645000000000,  0.379654760000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.870355000000000,  0.248055400000000,  0.120345240000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.251944600000000,  0.370355000000000,  0.379654760000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.129645000000000,  0.751944600000000,  0.120345240000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 8    coordinates: [  0.248055400000000,  0.129645000000000,  0.879654760000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 9    coordinates: [  0.370355000000000,  0.748055400000000,  0.620345240000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 10    coordinates: [  0.751944600000000,  0.870355000000000,  0.879654760000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Te # 11    coordinates: [  0.922132490000000,  0.324320180000000,  0.443393780000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.333981710000000,  0.420800750000000,  0.704436350000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.824320180000000,  0.577867510000000,  0.056606220000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.577867510000000,  0.175679820000000,  0.943393780000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.920800750000000,  0.166018290000000,  0.795563650000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.175679820000000,  0.422132490000000,  0.056606220000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.579199250000000,  0.333981710000000,  0.295563650000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.166018290000000,  0.079199250000000,  0.204436350000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.422132490000000,  0.824320180000000,  0.943393780000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 20    coordinates: [  0.833981710000000,  0.920800750000000,  0.204436350000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 21    coordinates: [  0.324320180000000,  0.077867510000000,  0.556606220000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 22    coordinates: [  0.077867510000000,  0.675679820000000,  0.443393780000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 23    coordinates: [  0.420800750000000,  0.666018290000000,  0.295563650000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 24    coordinates: [  0.675679820000000,  0.922132490000000,  0.556606220000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 25    coordinates: [  0.079199250000000,  0.833981710000000,  0.795563650000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 26    coordinates: [  0.666018290000000,  0.579199250000000,  0.704436350000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Tl # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 27supercell:  lattice:  - [     9.599376970000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -0.000000030000000,     9.599376970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.112083660000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.629645000000000,  0.251944600000000,  0.310172620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.629645000000000,  0.251944600000000,  0.810172620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.748055400000000,  0.629645000000000,  0.189827380000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.748055400000000,  0.629645000000000,  0.689827380000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.870355000000000,  0.248055400000000,  0.060172620000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.870355000000000,  0.248055400000000,  0.560172620000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.251944600000000,  0.370355000000000,  0.189827380000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.251944600000000,  0.370355000000000,  0.689827380000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.129645000000000,  0.751944600000000,  0.060172620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.129645000000000,  0.751944600000000,  0.560172620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 15    coordinates: [  0.248055400000000,  0.129645000000000,  0.439827380000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 16    coordinates: [  0.248055400000000,  0.129645000000000,  0.939827380000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 17    coordinates: [  0.370355000000000,  0.748055400000000,  0.310172620000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 18    coordinates: [  0.370355000000000,  0.748055400000000,  0.810172620000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 19    coordinates: [  0.751944600000000,  0.870355000000000,  0.439827380000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 20    coordinates: [  0.751944600000000,  0.870355000000000,  0.939827380000000 ]    mass: 138.905470    reduced_to: 9  - symbol: Te # 21    coordinates: [  0.922132490000000,  0.324320180000000,  0.221696890000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.922132490000000,  0.324320180000000,  0.721696890000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.333981710000000,  0.420800750000000,  0.352218175000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.333981710000000,  0.420800750000000,  0.852218175000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.824320180000000,  0.577867510000000,  0.028303110000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.824320180000000,  0.577867510000000,  0.528303110000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.577867510000000,  0.175679820000000,  0.471696890000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.577867510000000,  0.175679820000000,  0.971696890000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.920800750000000,  0.166018290000000,  0.397781825000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.920800750000000,  0.166018290000000,  0.897781825000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.175679820000000,  0.422132490000000,  0.028303110000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.175679820000000,  0.422132490000000,  0.528303110000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 33    coordinates: [  0.579199250000000,  0.333981710000000,  0.147781825000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.579199250000000,  0.333981710000000,  0.647781825000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.166018290000000,  0.079199250000000,  0.102218175000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.166018290000000,  0.079199250000000,  0.602218175000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 37    coordinates: [  0.422132490000000,  0.824320180000000,  0.471696890000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 38    coordinates: [  0.422132490000000,  0.824320180000000,  0.971696890000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 39    coordinates: [  0.833981710000000,  0.920800750000000,  0.102218175000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 40    coordinates: [  0.833981710000000,  0.920800750000000,  0.602218175000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 41    coordinates: [  0.324320180000000,  0.077867510000000,  0.278303110000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 42    coordinates: [  0.324320180000000,  0.077867510000000,  0.778303110000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 43    coordinates: [  0.077867510000000,  0.675679820000000,  0.221696890000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 44    coordinates: [  0.077867510000000,  0.675679820000000,  0.721696890000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 45    coordinates: [  0.420800750000000,  0.666018290000000,  0.147781825000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 46    coordinates: [  0.420800750000000,  0.666018290000000,  0.647781825000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 47    coordinates: [  0.675679820000000,  0.922132490000000,  0.278303110000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 48    coordinates: [  0.675679820000000,  0.922132490000000,  0.778303110000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 49    coordinates: [  0.079199250000000,  0.833981710000000,  0.397781825000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 50    coordinates: [  0.079199250000000,  0.833981710000000,  0.897781825000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 51    coordinates: [  0.666018290000000,  0.579199250000000,  0.352218175000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 52    coordinates: [  0.666018290000000,  0.579199250000000,  0.852218175000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Tl # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 53displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000312520,  0.0000000000000000 ]  forces:  - [  -0.0445284600000000,  0.0030856600000000,  0.0026623800000000 ]  - [  -0.0000270100000000,  0.0000029800000000, -0.0000781000000000 ]  - [   0.0050064100000000, -0.0038270400000000, -0.0016345800000000 ]  - [   0.0000372400000000, -0.0000543500000000,  0.0000238900000000 ]  - [  -0.0005726300000000,  0.0019261700000000, -0.0007237500000000 ]  - [   0.0000599600000000, -0.0000903300000000,  0.0000014100000000 ]  - [  -0.0010298100000000, -0.0002195100000000, -0.0018619800000000 ]  - [  -0.0010285100000000,  0.0005369500000000,  0.0019924800000000 ]  - [   0.0053102300000000, -0.0019053000000000,  0.0043496700000000 ]  - [   0.0000370400000000,  0.0000923900000000, -0.0000856300000000 ]  - [  -0.0000836000000000,  0.0001856100000000, -0.0002062000000000 ]  - [  -0.0000811100000000, -0.0002555300000000,  0.0001241500000000 ]  - [   0.0005043300000000,  0.0001138300000000,  0.0000665300000000 ]  - [  -0.0008357400000000, -0.0008297800000000, -0.0019023000000000 ]  - [   0.0040701900000000,  0.0014508000000000, -0.0034772400000000 ]  - [   0.0001307100000000, -0.0001162200000000,  0.0001306900000000 ]  - [  -0.0015161100000000,  0.0000266700000000, -0.0000997900000000 ]  - [  -0.0000728500000000,  0.0000476100000000, -0.0000591100000000 ]  - [  -0.0008247000000000, -0.0014699100000000,  0.0007257800000000 ]  - [  -0.0000366700000000,  0.0001166500000000, -0.0000872100000000 ]  - [   0.0081606600000000,  0.0020232700000000, -0.0034262000000000 ]  - [  -0.0001139100000000, -0.0000317800000000, -0.0002145000000000 ]  - [   0.0076239200000000, -0.0031650600000000, -0.0020156300000000 ]  - [  -0.0000128900000000,  0.0000676200000000,  0.0000878100000000 ]  - [   0.0002647900000000, -0.0000248900000000, -0.0001050800000000 ]  - [   0.0001814400000000, -0.0000457200000000,  0.0000914200000000 ]  - [   0.0035843200000000,  0.0008401500000000, -0.0043765600000000 ]  - [   0.0000068500000000,  0.0000788000000000, -0.0001244200000000 ]  - [   0.0071006700000000, -0.0017572900000000,  0.0026471000000000 ]  - [  -0.0001623600000000,  0.0000596500000000,  0.0002562900000000 ]  - [  -0.0003487100000000, -0.0000848500000000, -0.0000041500000000 ]  - [  -0.0005866100000000, -0.0000222600000000,  0.0005116400000000 ]  - [   0.0028261100000000, -0.0016695200000000,  0.0041331200000000 ]  - [  -0.0000076800000000, -0.0001474800000000,  0.0001866700000000 ]  - [  -0.0006035700000000,  0.0000589000000000, -0.0002183500000000 ]  - [  -0.0002673200000000,  0.0000375300000000, -0.0000682900000000 ]  - [   0.0005366700000000, -0.0001162200000000,  0.0001731400000000 ]  - [   0.0000025100000000, -0.0000097700000000, -0.0000630400000000 ]  - [   0.0001783900000000,  0.0000734600000000,  0.0001306200000000 ]  - [   0.0000471300000000,  0.0001512300000000,  0.0000836000000000 ]  - [   0.0030373800000000,  0.0015077700000000,  0.0010990100000000 ]  - [  -0.0001252900000000, -0.0000873300000000, -0.0001114900000000 ]  - [  -0.0010270800000000, -0.0005475500000000,  0.0000018500000000 ]  - [  -0.0000596200000000,  0.0000287700000000,  0.0000091600000000 ]  - [   0.0004161900000000,  0.0001454900000000, -0.0001554000000000 ]  - [   0.0000138800000000,  0.0000151400000000,  0.0000206600000000 ]  - [   0.0022201700000000, -0.0026801500000000, -0.0013091600000000 ]  - [   0.0000622900000000, -0.0000443800000000, -0.0000676100000000 ]  - 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