# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f931d3ca-b3df-49c1-9331-873c4abd7804/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 La10Se19 / P4_2/n (86) / materials id 8866](https://mdr.nims.go.jp/datasets/fb42ee20-306b-46a7-9754-2d6f2269a4b6)

## 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: "P4_2/n"  number: 86  Hall_symbol: "P 4n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.350822490000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     9.350822490000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.942635230000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.816178210000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.316178210000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.683821790000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.183821790000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.601089580000000,  0.301708750000000,  0.685965160000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.198291250000000,  0.101089580000000,  0.185965160000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.801708750000000,  0.898910420000000,  0.185965160000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.398910420000000,  0.698291250000000,  0.685965160000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.898910420000000,  0.198291250000000,  0.814034840000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.301708750000000,  0.398910420000000,  0.314034840000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.698291250000000,  0.601089580000000,  0.314034840000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.101089580000000,  0.801708750000000,  0.814034840000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.201083960000000,  0.097517980000000,  0.676312620000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.402482020000000,  0.701083960000000,  0.176312620000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.597517980000000,  0.298916040000000,  0.176312620000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.798916040000000,  0.902482020000000,  0.676312620000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.298916040000000,  0.402482020000000,  0.823687380000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.097517980000000,  0.798916040000000,  0.323687380000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.902482020000000,  0.201083960000000,  0.323687380000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.701083960000000,  0.597517980000000,  0.823687380000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.634497000000000,  0.818878890000000,  0.998951580000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.681121110000000,  0.134497000000000,  0.498951580000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.318878890000000,  0.865503000000000,  0.498951580000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.365503000000000,  0.181121110000000,  0.998951580000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.865503000000000,  0.681121110000000,  0.501048420000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.818878890000000,  0.365503000000000,  0.001048420000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.181121110000000,  0.634497000000000,  0.001048420000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.134497000000000,  0.318878890000000,  0.501048420000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.721295100000000,  0.077759580000000,  0.000428020000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.422240420000000,  0.221295100000000,  0.500428020000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.577759580000000,  0.778704900000000,  0.500428020000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.278704900000000,  0.922240420000000,  0.000428020000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.778704900000000,  0.422240420000000,  0.499571980000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.077759580000000,  0.278704900000000,  0.999571980000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.922240420000000,  0.721295100000000,  0.999571980000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.221295100000000,  0.577759580000000,  0.499571980000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: La # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.865731460000000 ]    mass: 138.905470  - symbol: La # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.365731460000000 ]    mass: 138.905470  - symbol: La # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.634268540000000 ]    mass: 138.905470  - symbol: La # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.134268540000000 ]    mass: 138.905470  - symbol: La # 43    coordinates: [  0.303661450000000,  0.399101160000000,  0.645768990000000 ]    mass: 138.905470  - symbol: La # 44    coordinates: [  0.100898840000000,  0.803661450000000,  0.145768990000000 ]    mass: 138.905470  - symbol: La # 45    coordinates: [  0.899101160000000,  0.196338550000000,  0.145768990000000 ]    mass: 138.905470  - symbol: La # 46    coordinates: [  0.696338550000000,  0.600898840000000,  0.645768990000000 ]    mass: 138.905470  - symbol: La # 47    coordinates: [  0.196338550000000,  0.100898840000000,  0.854231010000000 ]    mass: 138.905470  - symbol: La # 48    coordinates: [  0.399101160000000,  0.696338550000000,  0.354231010000000 ]    mass: 138.905470  - symbol: La # 49    coordinates: [  0.600898840000000,  0.303661450000000,  0.354231010000000 ]    mass: 138.905470  - symbol: La # 50    coordinates: [  0.803661450000000,  0.899101160000000,  0.854231010000000 ]    mass: 138.905470  - symbol: La # 51    coordinates: [  0.206077910000000,  0.096927370000000,  0.369781310000000 ]    mass: 138.905470  - symbol: La # 52    coordinates: [  0.403072630000000,  0.706077910000000,  0.869781310000000 ]    mass: 138.905470  - symbol: La # 53    coordinates: [  0.596927370000000,  0.293922090000000,  0.869781310000000 ]    mass: 138.905470  - symbol: La # 54    coordinates: [  0.793922090000000,  0.903072630000000,  0.369781310000000 ]    mass: 138.905470  - symbol: La # 55    coordinates: [  0.293922090000000,  0.403072630000000,  0.130218690000000 ]    mass: 138.905470  - symbol: La # 56    coordinates: [  0.096927370000000,  0.793922090000000,  0.630218690000000 ]    mass: 138.905470  - symbol: La # 57    coordinates: [  0.903072630000000,  0.206077910000000,  0.630218690000000 ]    mass: 138.905470  - symbol: La # 58    coordinates: [  0.706077910000000,  0.596927370000000,  0.130218690000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.106942464266585,     0.000000000114367,     0.000000000000000 ] # a*  - [    -0.000000000114367,     0.106942464266585,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.059022695491273 ] # c*unit_cell:  lattice:  - [     9.350822490000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     9.350822490000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.942635230000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.816178210000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.316178210000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.683821790000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.183821790000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.601089580000000,  0.301708750000000,  0.685965160000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.198291250000000,  0.101089580000000,  0.185965160000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.801708750000000,  0.898910420000000,  0.185965160000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.398910420000000,  0.698291250000000,  0.685965160000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.898910420000000,  0.198291250000000,  0.814034840000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.301708750000000,  0.398910420000000,  0.314034840000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.698291250000000,  0.601089580000000,  0.314034840000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.101089580000000,  0.801708750000000,  0.814034840000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.201083960000000,  0.097517980000000,  0.676312620000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.402482020000000,  0.701083960000000,  0.176312620000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.597517980000000,  0.298916040000000,  0.176312620000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.798916040000000,  0.902482020000000,  0.676312620000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.298916040000000,  0.402482020000000,  0.823687380000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.097517980000000,  0.798916040000000,  0.323687380000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.902482020000000,  0.201083960000000,  0.323687380000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.701083960000000,  0.597517980000000,  0.823687380000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.634497000000000,  0.818878890000000,  0.998951580000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.681121110000000,  0.134497000000000,  0.498951580000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.318878890000000,  0.865503000000000,  0.498951580000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.365503000000000,  0.181121110000000,  0.998951580000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.865503000000000,  0.681121110000000,  0.501048420000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.818878890000000,  0.365503000000000,  0.001048420000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.181121110000000,  0.634497000000000,  0.001048420000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.134497000000000,  0.318878890000000,  0.501048420000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.721295100000000,  0.077759580000000,  0.000428020000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.422240420000000,  0.221295100000000,  0.500428020000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.577759580000000,  0.778704900000000,  0.500428020000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.278704900000000,  0.922240420000000,  0.000428020000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.778704900000000,  0.422240420000000,  0.499571980000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.077759580000000,  0.278704900000000,  0.999571980000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.922240420000000,  0.721295100000000,  0.999571980000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.221295100000000,  0.577759580000000,  0.499571980000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 38  - symbol: La # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.865731460000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.365731460000000 ]    mass: 138.905470    reduced_to: 40  - symbol: La # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.634268540000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.134268540000000 ]    mass: 138.905470    reduced_to: 42  - symbol: La # 43    coordinates: [  0.303661450000000,  0.399101160000000,  0.645768990000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 44    coordinates: [  0.100898840000000,  0.803661450000000,  0.145768990000000 ]    mass: 138.905470    reduced_to: 44  - symbol: La # 45    coordinates: [  0.899101160000000,  0.196338550000000,  0.145768990000000 ]    mass: 138.905470    reduced_to: 45  - symbol: La # 46    coordinates: [  0.696338550000000,  0.600898840000000,  0.645768990000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 47    coordinates: [  0.196338550000000,  0.100898840000000,  0.854231010000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 48    coordinates: [  0.399101160000000,  0.696338550000000,  0.354231010000000 ]    mass: 138.905470    reduced_to: 48  - symbol: La # 49    coordinates: [  0.600898840000000,  0.303661450000000,  0.354231010000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 50    coordinates: [  0.803661450000000,  0.899101160000000,  0.854231010000000 ]    mass: 138.905470    reduced_to: 50  - symbol: La # 51    coordinates: [  0.206077910000000,  0.096927370000000,  0.369781310000000 ]    mass: 138.905470    reduced_to: 51  - symbol: La # 52    coordinates: [  0.403072630000000,  0.706077910000000,  0.869781310000000 ]    mass: 138.905470    reduced_to: 52  - symbol: La # 53    coordinates: [  0.596927370000000,  0.293922090000000,  0.869781310000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 54    coordinates: [  0.793922090000000,  0.903072630000000,  0.369781310000000 ]    mass: 138.905470    reduced_to: 54  - symbol: La # 55    coordinates: [  0.293922090000000,  0.403072630000000,  0.130218690000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 56    coordinates: [  0.096927370000000,  0.793922090000000,  0.630218690000000 ]    mass: 138.905470    reduced_to: 56  - symbol: La # 57    coordinates: [  0.903072630000000,  0.206077910000000,  0.630218690000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 58    coordinates: [  0.706077910000000,  0.596927370000000,  0.130218690000000 ]    mass: 138.905470    reduced_to: 58supercell:  lattice:  - [     9.350822490000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     9.350822490000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.942635230000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.816178210000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.316178210000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.683821790000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.183821790000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.601089580000000,  0.301708750000000,  0.685965160000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.198291250000000,  0.101089580000000,  0.185965160000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.801708750000000,  0.898910420000000,  0.185965160000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.398910420000000,  0.698291250000000,  0.685965160000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.898910420000000,  0.198291250000000,  0.814034840000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.301708750000000,  0.398910420000000,  0.314034840000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.698291250000000,  0.601089580000000,  0.314034840000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.101089580000000,  0.801708750000000,  0.814034840000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.201083960000000,  0.097517980000000,  0.676312620000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.402482020000000,  0.701083960000000,  0.176312620000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.597517980000000,  0.298916040000000,  0.176312620000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.798916040000000,  0.902482020000000,  0.676312620000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.298916040000000,  0.402482020000000,  0.823687380000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.097517980000000,  0.798916040000000,  0.323687380000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.902482020000000,  0.201083960000000,  0.323687380000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.701083960000000,  0.597517980000000,  0.823687380000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.634497000000000,  0.818878890000000,  0.998951580000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.681121110000000,  0.134497000000000,  0.498951580000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.318878890000000,  0.865503000000000,  0.498951580000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.365503000000000,  0.181121110000000,  0.998951580000000 ]    mass: 78.960000    reduced_to: 24  - 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