# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7c45bc2-72ca-42d1-a301-3e63afe708dd/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 La2O3 / P-3m1 (164) / materials id 1968](https://mdr.nims.go.jp/datasets/cc4124fb-e85a-4f8c-b803-c32d09395357)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.904702780000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.952351390000000,     3.381571800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.035928560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.646041370000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.353958630000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: La # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.245335090000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.754664910000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.256101438788639,     0.147860234699142,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.295720469398284,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.165674591748316 ] # c*unit_cell:  lattice:  - [     3.904702780000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.952351390000000,     3.381571800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.035928560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.646041370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.353958630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: La # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.245335090000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.754664910000000 ]    mass: 138.905470    reduced_to: 5supercell:  lattice:  - [    11.714108339999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.857054170000000,    10.144715400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.071857120000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.323020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.823020685000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.176979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.676979315000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: La # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.122667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.622667545000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.377332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.877332455000000 ]    mass: 138.905470    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.855692320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.855692320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.560897460000000 ]- # 2 (O)  - [ -2.855692320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.855692320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.560897460000000 ]- # 3 (O)  - [ -2.673647160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.673647160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.578143630000000 ]- # 4 (La)  - [  4.192515900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.192515900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.849969270000000 ]- # 5 (La)  - [  4.192515900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.192515900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.849969270000001 ]dielectric_constant:  - [  4.867183560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.867183560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.823800480000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0959347300000000, -0.0009870800000000, -0.0005253800000000 ]  - [   0.0096224100000000, -0.0040730900000000, -0.0019587100000000 ]  - [   0.0095532900000000,  0.0040309600000000,  0.0018013600000000 ]  - [  -0.0013655300000000, -0.0103349400000000,  0.0018889600000000 ]  - [  -0.0013795700000000,  0.0104244000000000, -0.0020602400000000 ]  - [   0.0017011700000000,  0.0000092800000000, -0.0000705100000000 ]  - [  -0.0014090800000000, -0.0022610000000000,  0.0000304500000000 ]  - [   0.0017014900000000,  0.0000022300000000, -0.0000685700000000 ]  - [  -0.0013358200000000,  0.0022898600000000, -0.0001577400000000 ]  - [  -0.0008266000000000, -0.0000025000000000, -0.0000633600000000 ]  - [   0.0004183900000000, -0.0000384900000000,  0.0003733200000000 ]  - [   0.0004233900000000,  0.0000353400000000, -0.0004990600000000 ]  - [  -0.0001720400000000, -0.0003804200000000, -0.0001607000000000 ]  - [  -0.0001741700000000,  0.0003796800000000,  0.0000340700000000 ]  - [   0.0003453100000000,  0.0000018900000000, -0.0000631900000000 ]  - [  -0.0001753000000000, -0.0003029800000000,  0.0002750500000000 ]  - [   0.0003453400000000,  0.0000003100000000, -0.0000645900000000 ]  - [  -0.0001710800000000,  0.0003088500000000, -0.0004025500000000 ]  - [   0.0057343500000000, -0.0055435800000000,  0.0143504400000000 ]  - [   0.0057143300000000,  0.0055893900000000, -0.0143894800000000 ]  - [   0.0029996700000000,  0.0000022100000000,  0.0000578800000000 ]  - [   0.0013638700000000, -0.0009341200000000,  0.0004757800000000 ]  - [  -0.0028428500000000, -0.0000001000000000,  0.0000607200000000 ]  - [   0.0013685800000000,  0.0009522900000000, -0.0003495200000000 ]  - [  -0.0039167000000000,  0.0000542500000000,  0.0001063400000000 ]  - [   0.0004429400000000, -0.0019081100000000, -0.0007377500000000 ]  - 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