# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58f82649-dc42-4297-a70b-d83911ec02f1/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 KBePO4 / Pna2_1 (33) / materials id 7324](https://mdr.nims.go.jp/datasets/21510c8d-a302-4a40-a20b-bef11af98f03) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.387299740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.538919419999999, 0.000000000000000 ] # b - 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symbol: K # 103 coordinates: [ 0.250998010000000, 0.712365860000000, 0.875577960000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.750998010000000, 0.712365860000000, 0.875577960000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 105 coordinates: [ 0.000998010000000, 0.787634140000000, 0.375577960000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.500998010000000, 0.787634140000000, 0.375577960000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.000998010000000, 0.787634140000000, 0.875577960000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.500998010000000, 0.787634140000000, 0.875577960000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.499001990000000, 0.212365860000000, 0.125577960000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 110 coordinates: [ 0.999001990000000, 0.212365860000000, 0.125577960000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 111 coordinates: [ 0.499001990000000, 0.212365860000000, 0.625577960000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 112 coordinates: [ 0.999001990000000, 0.212365860000000, 0.625577960000000 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.953354050000000, 0.269396540000000, 0.075741790000000 ] - [ 0.052807760000000, 2.034011100000000, 0.194356350000000 ] - [ 0.016867710000000, -0.175471950000000, 2.052726050000000 ]- # 2 (Be) - [ 1.953354050000000, 0.269396540000000, -0.075741790000000 ] - [ 0.052807760000000, 2.034011100000000, -0.194356350000000 ] - [ -0.016867710000000, 0.175471950000000, 2.052726050000000 ]- # 3 (Be) - [ 1.953354050000000, -0.269396540000000, -0.075741790000000 ] - [ -0.052807760000000, 2.034011100000000, 0.194356350000000 ] - [ -0.016867710000000, -0.175471950000000, 2.052726050000000 ]- # 4 (Be) - [ 1.953354050000000, -0.269396540000000, 0.075741790000000 ] - [ -0.052807760000000, 2.034011100000000, -0.194356350000000 ] - [ 0.016867710000000, 0.175471950000000, 2.052726050000000 ]- # 5 (O) - [ -1.332235980000000, -0.799213070000000, 0.086969710000000 ] - [ -0.583588490000000, -2.422065210000000, 0.119314140000000 ] - [ 0.090297640000000, 0.156084450000000, -1.217589900000000 ]- # 6 (O) - [ -1.332235980000000, -0.799213070000000, -0.086969710000000 ] - [ -0.583588490000000, -2.422065210000000, -0.119314140000000 ] - [ -0.090297640000000, -0.156084450000000, -1.217589900000000 ]- # 7 (O) - [ -1.332235980000000, 0.799213070000000, -0.086969710000000 ] - [ 0.583588490000000, -2.422065210000000, 0.119314140000000 ] - [ -0.090297640000000, 0.156084450000000, -1.217589900000000 ]- # 8 (O) - [ -1.332235980000000, 0.799213070000000, 0.086969710000000 ] - [ 0.583588490000000, -2.422065210000000, -0.119314140000000 ] - [ 0.090297640000000, -0.156084450000000, -1.217589900000000 ]- # 9 (O) - [ -1.252594910000000, 0.086011760000000, -0.149899560000000 ] - [ 0.068298010000000, -1.399635530000000, -0.456541240000000 ] - [ -0.169339110000000, -0.485771830000000, -2.211831180000000 ]- # 10 (O) - [ -1.252594910000000, 0.086011760000000, 0.149899560000000 ] - [ 0.068298010000000, -1.399635530000000, 0.456541240000000 ] - [ 0.169339110000000, 0.485771830000000, -2.211831180000000 ]- # 11 (O) - [ -1.252594910000000, -0.086011760000000, 0.149899560000000 ] - [ -0.068298010000000, -1.399635530000000, -0.456541240000000 ] - [ 0.169339110000000, -0.485771830000000, -2.211831180000000 ]- # 12 (O) - [ -1.252594910000000, -0.086011760000000, -0.149899560000000 ] - [ -0.068298010000000, -1.399635530000000, 0.456541240000000 ] - [ -0.169339110000000, 0.485771830000000, -2.211831180000000 ]- # 13 (O) - [ -1.240872940000000, -0.163669620000000, -0.026809500000000 ] - [ -0.170698770000000, -1.626659190000000, -0.606721370000000 ] - [ -0.025796840000000, -0.557373860000000, -1.997221190000000 ]- # 14 (O) - [ -1.240872940000000, -0.163669620000000, 0.026809500000000 ] - [ -0.170698770000000, -1.626659190000000, 0.606721370000000 ] - [ 0.025796840000000, 0.557373860000000, -1.997221190000000 ]- # 15 (O) - [ -1.240872940000000, 0.163669620000000, 0.026809500000000 ] - [ 0.170698770000000, -1.626659190000000, -0.606721370000000 ] - [ 0.025796840000000, -0.557373860000000, -1.997221190000000 ]- # 16 (O) - [ -1.240872940000000, 0.163669620000000, -0.026809500000000 ] - [ 0.170698770000000, -1.626659190000000, 0.606721370000000 ] - [ -0.025796840000000, 0.557373860000000, -1.997221190000000 ]- # 17 (O) - [ -2.686484750000000, -0.036057140000000, -0.000668030000000 ] - [ -0.040003770000000, -1.080722160000000, -0.034793220000000 ] - [ -0.000168000000000, 0.025516430000000, -1.169536580000000 ]- # 18 (O) - [ -2.686484750000000, -0.036057140000000, 0.000668030000000 ] - [ -0.040003770000000, -1.080722160000000, 0.034793220000000 ] - [ 0.000168000000000, -0.025516430000000, -1.169536580000000 ]- # 19 (O) - [ -2.686484750000000, 0.036057140000000, 0.000668030000000 ] - [ 0.040003770000000, -1.080722160000000, -0.034793220000000 ] - [ 0.000168000000000, 0.025516430000000, -1.169536580000000 ]- # 20 (O) - [ -2.686484750000000, 0.036057140000000, -0.000668030000000 ] - [ 0.040003770000000, -1.080722160000000, 0.034793220000000 ] - [ -0.000168000000000, -0.025516430000000, -1.169536580000000 ]- # 21 (P) - [ 3.256977210000000, 0.328127580000000, -0.093469960000000 ] - [ 0.120272590000000, 3.323736390000000, -0.134489370000000 ] - [ -0.019585660000000, 0.061495770000000, 3.353429330000000 ]- # 22 (P) - [ 3.256977210000000, 0.328127580000000, 0.093469960000000 ] - [ 0.120272590000000, 3.323736390000000, 0.134489370000000 ] - [ 0.019585660000000, -0.061495770000000, 3.353429330000000 ]- # 23 (P) - [ 3.256977210000000, -0.328127580000000, 0.093469960000000 ] - [ -0.120272590000000, 3.323736390000000, -0.134489370000000 ] - [ 0.019585660000000, 0.061495770000000, 3.353429330000000 ]- # 24 (P) - [ 3.256977210000000, -0.328127580000000, -0.093469960000000 ] - [ -0.120272590000000, 3.323736390000000, 0.134489370000000 ] - [ -0.019585660000000, -0.061495770000000, 3.353429330000000 ]- # 25 (K) - [ 1.301857310000000, -0.000542330000000, -0.009623180000000 ] - [ 0.009866960000000, 1.171334610000000, -0.020582190000000 ] - [ -0.001280850000000, -0.027403290000000, 1.190023480000000 ]- # 26 (K) - [ 1.301857310000000, -0.000542330000000, 0.009623180000000 ] - [ 0.009866960000000, 1.171334610000000, 0.020582190000000 ] - [ 0.001280850000000, 0.027403290000000, 1.190023480000000 ]- # 27 (K) - [ 1.301857310000000, 0.000542330000000, 0.009623180000000 ] - [ -0.009866960000000, 1.171334610000000, -0.020582190000000 ] - [ 0.001280850000000, -0.027403290000000, 1.190023480000000 ]- # 28 (K) - [ 1.301857310000000, 0.000542330000000, -0.009623180000000 ] - [ -0.009866960000000, 1.171334610000000, 0.020582190000000 ] - [ -0.001280850000000, 0.027403290000000, 1.190023480000000 ]dielectric_constant: - [ 2.506299520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.498798650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.518840970000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1570504800000000, -0.0008631700000000, 0.0033977300000000 ] - 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