# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36d87d38-fc3f-49cd-8a64-f32a8578caa1/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 BeP2 / C2/c (15) / materials id 27148](https://mdr.nims.go.jp/datasets/7324ea6f-4a53-4c95-8044-9a3ee65159d7)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.993847500000000,    -4.993582355000000,     0.000643520000000 ] # a  - [     4.993847500000000,     4.993582355000000,     0.000643520000000 ] # b  - [    -2.490316610000000,     0.000000000000000,     7.473281870000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.890242220000000,  0.769241620000000,  0.573270590000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.397144730000000,  0.770202810000000,  0.576922280000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.602855270000000,  0.229797190000000,  0.423077720000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.109757780000000,  0.230758380000000,  0.426729410000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.770202810000000,  0.397144730000000,  0.076922280000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.769241620000000,  0.890242220000000,  0.073270590000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.229797190000000,  0.602855270000000,  0.923077720000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.230758380000000,  0.109757780000000,  0.926729410000000 ]    mass: 9.012182  - symbol: P  # 9    coordinates: [  0.056795060000000,  0.943204940000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.057617490000000,  0.433277930000000,  0.253346350000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.566722070000000,  0.942382510000000,  0.246653650000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.567896540000000,  0.432103460000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.107442160000000,  0.731718060000000,  0.421576690000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.602179010000000,  0.730228670000000,  0.416624880000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.397820990000000,  0.269771330000000,  0.583375120000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.892557840000000,  0.268281940000000,  0.578423310000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.269771330000000,  0.397820990000000,  0.083375120000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.268281940000000,  0.892557840000000,  0.078423310000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.730228670000000,  0.602179010000000,  0.916624880000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.432103460000000,  0.567896540000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.433277930000000,  0.057617490000000,  0.753346350000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.942382510000000,  0.566722070000000,  0.746653650000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.731718060000000,  0.107442160000000,  0.921576690000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.943204940000000,  0.056795060000000,  0.750000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.100118902415346,    -0.100128517856396,     0.033362553426598 ] # a*  - [     0.100118902415346,     0.100128517856396,     0.033362553426598 ] # b*  - [    -0.000017242362112,     0.000000000000000,     0.133804274809086 ] # c*unit_cell:  lattice:  - [     9.987695000000000,     0.000000000000000,     0.001287040000000 ] # a  - [     0.000000000000000,     9.987164710000000,     0.000000000000000 ] # b  - [    -2.490316610000000,     0.000000000000000,     7.473281870000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.329741920000000,  0.439499700000000,  0.573270590000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.083673770000000,  0.686529040000000,  0.576922280000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.916326230000000,  0.313470960000000,  0.423077720000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.670258080000000,  0.560500300000000,  0.426729410000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.083673770000000,  0.313470960000000,  0.076922280000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.329741920000000,  0.560500300000000,  0.073270590000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.916326230000000,  0.686529040000000,  0.923077720000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.670258080000000,  0.439499700000000,  0.926729410000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.829741920000000,  0.939499700000000,  0.573270590000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 10    coordinates: [  0.583673770000000,  0.186529040000000,  0.576922280000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 11    coordinates: [  0.416326230000000,  0.813470960000000,  0.423077720000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 12    coordinates: [  0.170258080000000,  0.060500300000000,  0.426729410000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 13    coordinates: [  0.583673770000000,  0.813470960000000,  0.076922280000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 14    coordinates: [  0.829741920000000,  0.060500300000000,  0.073270590000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 15    coordinates: [  0.416326230000000,  0.186529040000000,  0.923077720000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 16    coordinates: [  0.170258080000000,  0.939499700000000,  0.926729410000000 ]    mass: 9.012182    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.943204940000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.745447710000000,  0.687830220000000,  0.253346350000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.254552290000000,  0.687830220000000,  0.246653650000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.000000000000000,  0.432103460000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.919580110000000,  0.812137950000000,  0.421576690000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.166203840000000,  0.564024830000000,  0.416624880000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.833796160000000,  0.435975170000000,  0.583375120000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.080419890000000,  0.187862050000000,  0.578423310000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.833796160000000,  0.564024830000000,  0.083375120000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.080419890000000,  0.812137950000000,  0.078423310000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.166203840000000,  0.435975170000000,  0.916624880000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.567896540000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.245447710000000,  0.812169780000000,  0.753346350000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.754552290000000,  0.812169780000000,  0.746653650000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.919580110000000,  0.187862050000000,  0.921576690000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.056795060000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.500000000000000,  0.443204940000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 34    coordinates: [  0.245447710000000,  0.187830220000000,  0.253346350000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 35    coordinates: [  0.754552290000000,  0.187830220000000,  0.246653650000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.932103460000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 37    coordinates: [  0.419580110000000,  0.312137950000000,  0.421576690000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 38    coordinates: [  0.666203840000000,  0.064024830000000,  0.416624880000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 39    coordinates: [  0.333796160000000,  0.935975170000000,  0.583375120000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 40    coordinates: [  0.580419890000000,  0.687862050000000,  0.578423310000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 41    coordinates: [  0.333796160000000,  0.064024830000000,  0.083375120000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 42    coordinates: [  0.580419890000000,  0.312137950000000,  0.078423310000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 43    coordinates: [  0.666203840000000,  0.935975170000000,  0.916624880000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 44    coordinates: [  0.500000000000000,  0.067896540000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 45    coordinates: [  0.745447710000000,  0.312169780000000,  0.753346350000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 46    coordinates: [  0.254552290000000,  0.312169780000000,  0.746653650000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 47    coordinates: [  0.419580110000000,  0.687862050000000,  0.921576690000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 48    coordinates: [  0.500000000000000,  0.556795060000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 32supercell:  lattice:  - [     9.987695000000000,     0.000000000000000,     0.001287040000000 ] # a  - [     0.000000000000000,     9.987164710000000,     0.000000000000000 ] # b  - [    -4.980633220000000,     0.000000000000000,    14.946563740000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.329741920000000,  0.439499700000000,  0.286635295000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.329741920000000,  0.439499700000000,  0.786635295000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.083673770000000,  0.686529040000000,  0.288461140000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.083673770000000,  0.686529040000000,  0.788461140000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 5    coordinates: [  0.916326230000000,  0.313470960000000,  0.211538860000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.916326230000000,  0.313470960000000,  0.711538860000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 7    coordinates: [  0.670258080000000,  0.560500300000000,  0.213364705000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.670258080000000,  0.560500300000000,  0.713364705000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 9    coordinates: [  0.083673770000000,  0.313470960000000,  0.038461140000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.083673770000000,  0.313470960000000,  0.538461140000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 11    coordinates: [  0.329741920000000,  0.560500300000000,  0.036635295000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.329741920000000,  0.560500300000000,  0.536635295000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 13    coordinates: [  0.916326230000000,  0.686529040000000,  0.461538860000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.916326230000000,  0.686529040000000,  0.961538860000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 15    coordinates: [  0.670258080000000,  0.439499700000000,  0.463364705000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.670258080000000,  0.439499700000000,  0.963364705000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 17    coordinates: [  0.829741920000000,  0.939499700000000,  0.286635295000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.829741920000000,  0.939499700000000,  0.786635295000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.583673770000000,  0.186529040000000,  0.288461140000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 20    coordinates: [  0.583673770000000,  0.186529040000000,  0.788461140000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 21    coordinates: [  0.416326230000000,  0.813470960000000,  0.211538860000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 22    coordinates: [  0.416326230000000,  0.813470960000000,  0.711538860000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 23    coordinates: [  0.170258080000000,  0.060500300000000,  0.213364705000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 24    coordinates: [  0.170258080000000,  0.060500300000000,  0.713364705000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 25    coordinates: [  0.583673770000000,  0.813470960000000,  0.038461140000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 26    coordinates: [  0.583673770000000,  0.813470960000000,  0.538461140000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 27    coordinates: [  0.829741920000000,  0.060500300000000,  0.036635295000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 28    coordinates: [  0.829741920000000,  0.060500300000000,  0.536635295000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 29    coordinates: [  0.416326230000000,  0.186529040000000,  0.461538860000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 30    coordinates: [  0.416326230000000,  0.186529040000000,  0.961538860000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 31    coordinates: [  0.170258080000000,  0.939499700000000,  0.463364705000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 32    coordinates: [  0.170258080000000,  0.939499700000000,  0.963364705000000 ]    mass: 9.012182    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.943204940000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.943204940000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.745447710000000,  0.687830220000000,  0.126673175000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.745447710000000,  0.687830220000000,  0.626673175000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.254552290000000,  0.687830220000000,  0.123326825000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.254552290000000,  0.687830220000000,  0.623326825000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.432103460000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.432103460000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 41    coordinates: [  0.919580110000000,  0.812137950000000,  0.210788345000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.919580110000000,  0.812137950000000,  0.710788345000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.166203840000000,  0.564024830000000,  0.208312440000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.166203840000000,  0.564024830000000,  0.708312440000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.833796160000000,  0.435975170000000,  0.291687560000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.833796160000000,  0.435975170000000,  0.791687560000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.080419890000000,  0.187862050000000,  0.289211655000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 48    coordinates: [  0.080419890000000,  0.187862050000000,  0.789211655000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 49    coordinates: [  0.833796160000000,  0.564024830000000,  0.041687560000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.833796160000000,  0.564024830000000,  0.541687560000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.080419890000000,  0.812137950000000,  0.039211655000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.080419890000000,  0.812137950000000,  0.539211655000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 53    coordinates: [  0.166203840000000,  0.435975170000000,  0.458312440000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.166203840000000,  0.435975170000000,  0.958312440000000 ]    mass: 30.973762    reduced_to: 53  - 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