# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84fb570e-d922-4b89-977e-0d72519ffef0/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 NbTe4I / P2_1/c (14) / materials id 505088](https://mdr.nims.go.jp/datasets/237d58b5-9c10-4fb6-a114-6ae6d3fa7d84)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.695903870000000,     0.000000000000000,    -0.107696570000000 ] # a  - [     0.000000000000000,    15.344385610000000,     0.000000000000000 ] # b  - [    -2.243830240000000,     0.000000000000000,    13.067598080000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.259638000000000,  0.242404980000000,  0.254648150000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.740362000000000,  0.742404980000000,  0.245351850000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.740362000000000,  0.757595020000000,  0.745351850000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.259638000000000,  0.257595020000000,  0.754648150000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.255957380000000,  0.251242400000000,  0.003852810000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.744042620000000,  0.751242400000000,  0.496147190000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.744042620000000,  0.748757600000000,  0.996147190000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.255957380000000,  0.248757600000000,  0.503852810000000 ]    mass: 92.906380  - symbol: Te # 9    coordinates: [  0.500531670000000,  0.154864810000000,  0.142288580000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.499468330000000,  0.654864810000000,  0.357711420000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.499468330000000,  0.845135190000000,  0.857711420000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.500531670000000,  0.345135190000000,  0.642288580000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.501000900000000,  0.338628400000000,  0.166304740000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.498999100000000,  0.838628400000000,  0.333695260000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.498999100000000,  0.661371600000000,  0.833695260000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.501000900000000,  0.161371600000000,  0.666304740000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.010877900000000,  0.336445930000000,  0.099749830000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.989122100000000,  0.836445930000000,  0.400250170000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.989122100000000,  0.663554070000000,  0.900250170000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.010877900000000,  0.163554070000000,  0.599749830000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.018680990000000,  0.151559370000000,  0.108143700000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.981319010000000,  0.651559370000000,  0.391856300000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.981319010000000,  0.848440630000000,  0.891856300000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.018680990000000,  0.348440630000000,  0.608143700000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.959537370000000,  0.276729270000000,  0.345569500000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.040462630000000,  0.776729270000000,  0.154430500000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.040462630000000,  0.723270730000000,  0.654430500000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.959537370000000,  0.223270730000000,  0.845569500000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.242314160000000,  0.395010240000000,  0.373835660000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.757685840000000,  0.895010240000000,  0.126164340000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.757685840000000,  0.604989760000000,  0.626164340000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.242314160000000,  0.104989760000000,  0.873835660000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.553864110000000,  0.210148820000000,  0.413485760000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.446135890000000,  0.710148820000000,  0.086514240000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.446135890000000,  0.789851180000000,  0.586514240000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.553864110000000,  0.289851180000000,  0.913485760000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.268504450000000,  0.094122140000000,  0.386221560000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.731495550000000,  0.594122140000000,  0.113778440000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.731495550000000,  0.905877860000000,  0.613778440000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.268504450000000,  0.405877860000000,  0.886221560000000 ]    mass: 127.600000  - symbol: I  # 41    coordinates: [  0.862325420000000,  0.031499220000000,  0.358474660000000 ]    mass: 126.904470  - symbol: I  # 42    coordinates: [  0.137674580000000,  0.531499220000000,  0.141525340000000 ]    mass: 126.904470  - symbol: I  # 43    coordinates: [  0.137674580000000,  0.968500780000000,  0.641525340000000 ]    mass: 126.904470  - symbol: I  # 44    coordinates: [  0.862325420000000,  0.468500780000000,  0.858474660000000 ]    mass: 126.904470  - symbol: I  # 45    coordinates: [  0.645102180000000,  0.463390300000000,  0.391789350000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.354897820000000,  0.963390300000000,  0.108210650000000 ]    mass: 126.904470  - symbol: I  # 47    coordinates: [  0.354897820000000,  0.536609700000000,  0.608210650000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.645102180000000,  0.036609700000000,  0.891789350000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.130252236649608,     0.000000000000000,     0.022365541519779 ] # a*  - [     0.000000000000000,     0.065170416425686,     0.000000000000000 ] # b*  - [     0.001073473413868,     0.000000000000000,     0.076709482949438 ] # c*unit_cell:  lattice:  - [     7.695903870000000,     0.000000000000000,    -0.107696570000000 ] # a  - [     0.000000000000000,    15.344385610000000,     0.000000000000000 ] # b  - [    -2.243830240000000,     0.000000000000000,    13.067598080000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.259638000000000,  0.242404980000000,  0.254648150000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.740362000000000,  0.742404980000000,  0.245351850000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.740362000000000,  0.757595020000000,  0.745351850000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.259638000000000,  0.257595020000000,  0.754648150000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.255957380000000,  0.251242400000000,  0.003852810000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.744042620000000,  0.751242400000000,  0.496147190000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.744042620000000,  0.748757600000000,  0.996147190000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.255957380000000,  0.248757600000000,  0.503852810000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.500531670000000,  0.154864810000000,  0.142288580000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.499468330000000,  0.654864810000000,  0.357711420000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.499468330000000,  0.845135190000000,  0.857711420000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.500531670000000,  0.345135190000000,  0.642288580000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.501000900000000,  0.338628400000000,  0.166304740000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.498999100000000,  0.838628400000000,  0.333695260000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.498999100000000,  0.661371600000000,  0.833695260000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.501000900000000,  0.161371600000000,  0.666304740000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.010877900000000,  0.336445930000000,  0.099749830000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.989122100000000,  0.836445930000000,  0.400250170000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.989122100000000,  0.663554070000000,  0.900250170000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.010877900000000,  0.163554070000000,  0.599749830000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.018680990000000,  0.151559370000000,  0.108143700000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.981319010000000,  0.651559370000000,  0.391856300000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.981319010000000,  0.848440630000000,  0.891856300000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.018680990000000,  0.348440630000000,  0.608143700000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.959537370000000,  0.276729270000000,  0.345569500000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.040462630000000,  0.776729270000000,  0.154430500000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.040462630000000,  0.723270730000000,  0.654430500000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.959537370000000,  0.223270730000000,  0.845569500000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.242314160000000,  0.395010240000000,  0.373835660000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.757685840000000,  0.895010240000000,  0.126164340000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.757685840000000,  0.604989760000000,  0.626164340000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.242314160000000,  0.104989760000000,  0.873835660000000 ]    mass: 127.600000    reduced_to: 32  - symbol: Te # 33    coordinates: [  0.553864110000000,  0.210148820000000,  0.413485760000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.446135890000000,  0.710148820000000,  0.086514240000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.446135890000000,  0.789851180000000,  0.586514240000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.553864110000000,  0.289851180000000,  0.913485760000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.268504450000000,  0.094122140000000,  0.386221560000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.731495550000000,  0.594122140000000,  0.113778440000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.731495550000000,  0.905877860000000,  0.613778440000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.268504450000000,  0.405877860000000,  0.886221560000000 ]    mass: 127.600000    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.862325420000000,  0.031499220000000,  0.358474660000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.137674580000000,  0.531499220000000,  0.141525340000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.137674580000000,  0.968500780000000,  0.641525340000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.862325420000000,  0.468500780000000,  0.858474660000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.645102180000000,  0.463390300000000,  0.391789350000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.354897820000000,  0.963390300000000,  0.108210650000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.354897820000000,  0.536609700000000,  0.608210650000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.645102180000000,  0.036609700000000,  0.891789350000000 ]    mass: 126.904470    reduced_to: 48supercell:  lattice:  - [    15.391807740000001,     0.000000000000000,    -0.215393140000000 ] # a  - [     0.000000000000000,    15.344385610000000,     0.000000000000000 ] # b  - [    -2.243830240000000,     0.000000000000000,    13.067598080000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.129819000000000,  0.242404980000000,  0.254648150000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.629819000000000,  0.242404980000000,  0.254648150000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.370181000000000,  0.742404980000000,  0.245351850000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.870181000000000,  0.742404980000000,  0.245351850000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 5    coordinates: [  0.370181000000000,  0.757595020000000,  0.745351850000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.870181000000000,  0.757595020000000,  0.745351850000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 7    coordinates: [  0.129819000000000,  0.257595020000000,  0.754648150000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.629819000000000,  0.257595020000000,  0.754648150000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 9    coordinates: [  0.127978690000000,  0.251242400000000,  0.003852810000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.627978690000000,  0.251242400000000,  0.003852810000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 11    coordinates: [  0.372021310000000,  0.751242400000000,  0.496147190000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.872021310000000,  0.751242400000000,  0.496147190000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 13    coordinates: [  0.372021310000000,  0.748757600000000,  0.996147190000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.872021310000000,  0.748757600000000,  0.996147190000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 15    coordinates: [  0.127978690000000,  0.248757600000000,  0.503852810000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.627978690000000,  0.248757600000000,  0.503852810000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Te # 17    coordinates: [  0.250265835000000,  0.154864810000000,  0.142288580000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.750265835000000,  0.154864810000000,  0.142288580000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.249734165000000,  0.654864810000000,  0.357711420000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.749734165000000,  0.654864810000000,  0.357711420000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.249734165000000,  0.845135190000000,  0.857711420000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.749734165000000,  0.845135190000000,  0.857711420000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.250265835000000,  0.345135190000000,  0.642288580000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.750265835000000,  0.345135190000000,  0.642288580000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.250500450000000,  0.338628400000000,  0.166304740000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.750500450000000,  0.338628400000000,  0.166304740000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.249499550000000,  0.838628400000000,  0.333695260000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.749499550000000,  0.838628400000000,  0.333695260000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.249499550000000,  0.661371600000000,  0.833695260000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.749499550000000,  0.661371600000000,  0.833695260000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.250500450000000,  0.161371600000000,  0.666304740000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.750500450000000,  0.161371600000000,  0.666304740000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 33    coordinates: [  0.005438950000000,  0.336445930000000,  0.099749830000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.505438950000000,  0.336445930000000,  0.099749830000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.494561050000000,  0.836445930000000,  0.400250170000000 ]    mass: 127.600000    reduced_to: 35  - 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