# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9564a6f5-b13c-4781-81ea-5c80312951db/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 KPrGeSe4 / P2_1 (4) / materials id 12012](https://mdr.nims.go.jp/datasets/7d80ef18-aad5-4076-b7bf-d746fa5d8556) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.810055500000000, 0.000000000000000, -0.041353130000000 ] # a - [ 0.000000000000000, 7.007925640000000, 0.000000000000000 ] # b - [ -2.766650010000000, 0.000000000000000, 8.590562170000000 ] # c points: - symbol: K # 1 coordinates: [ 0.747073610000000, 0.504012280000000, 0.438132630000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.252926390000000, 0.004012280000000, 0.561867370000000 ] mass: 39.098300 - symbol: Ge # 3 coordinates: [ 0.782267830000000, 0.031910310000000, 0.179593350000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.217732170000000, 0.531910310000000, 0.820406650000000 ] mass: 72.640000 - symbol: Se # 5 coordinates: [ 0.990852740000000, 0.755368520000000, 0.215784370000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.037574010000000, 0.274878250000000, 0.231103630000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.416996600000000, 0.535065890000000, 0.652679310000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.583003400000000, 0.035065890000000, 0.347320690000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.574603840000000, 0.094393440000000, 0.920778880000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.425396160000000, 0.594393440000000, 0.079221120000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.962425990000000, 0.774878250000000, 0.768896370000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.009147260000000, 0.255368520000000, 0.784215630000000 ] mass: 78.960000 - symbol: Pr # 13 coordinates: [ 0.771235730000000, 0.501071300000000, 0.947953170000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.228764270000000, 0.001071300000000, 0.052046830000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.147129414529636, 0.000000000000000, 0.047384046366748 ] # a* - [ 0.000000000000000, 0.142695578031276, 0.000000000000000 ] # b* - [ 0.000708249551713, 0.000000000000000, 0.116634913850967 ] # c*unit_cell: lattice: - [ 6.810055500000000, 0.000000000000000, -0.041353130000000 ] # a - [ 0.000000000000000, 7.007925640000000, 0.000000000000000 ] # b - [ -2.766650010000000, 0.000000000000000, 8.590562170000000 ] # c points: - symbol: K # 1 coordinates: [ 0.747073610000000, 0.504012280000000, 0.438132630000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.252926390000000, 0.004012280000000, 0.561867370000000 ] mass: 39.098300 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.782267830000000, 0.031910310000000, 0.179593350000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.217732170000000, 0.531910310000000, 0.820406650000000 ] mass: 72.640000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.990852740000000, 0.755368520000000, 0.215784370000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.037574010000000, 0.274878250000000, 0.231103630000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.416996600000000, 0.535065890000000, 0.652679310000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.583003400000000, 0.035065890000000, 0.347320690000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.574603840000000, 0.094393440000000, 0.920778880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.425396160000000, 0.594393440000000, 0.079221120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.962425990000000, 0.774878250000000, 0.768896370000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.009147260000000, 0.255368520000000, 0.784215630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.771235730000000, 0.501071300000000, 0.947953170000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.228764270000000, 0.001071300000000, 0.052046830000000 ] mass: 140.907650 reduced_to: 14supercell: lattice: - [ 13.620111000000000, 0.000000000000000, -0.082706260000000 ] # a - [ 0.000000000000000, 14.015851280000000, 0.000000000000000 ] # b - [ -5.533300020000000, 0.000000000000000, 17.181124340000000 ] # c points: - symbol: K # 1 coordinates: [ 0.373536805000000, 0.252006140000000, 0.219066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.873536805000000, 0.252006140000000, 0.219066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.373536805000000, 0.752006140000000, 0.219066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.873536805000000, 0.752006140000000, 0.219066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.373536805000000, 0.252006140000000, 0.719066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.873536805000000, 0.252006140000000, 0.719066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.373536805000000, 0.752006140000000, 0.719066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.873536805000000, 0.752006140000000, 0.719066315000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.126463195000000, 0.002006140000000, 0.280933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.626463195000000, 0.002006140000000, 0.280933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.126463195000000, 0.502006140000000, 0.280933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.626463195000000, 0.502006140000000, 0.280933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.126463195000000, 0.002006140000000, 0.780933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.626463195000000, 0.002006140000000, 0.780933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.126463195000000, 0.502006140000000, 0.780933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.626463195000000, 0.502006140000000, 0.780933685000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ge # 17 coordinates: [ 0.391133915000000, 0.015955155000000, 0.089796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.891133915000000, 0.015955155000000, 0.089796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.391133915000000, 0.515955155000000, 0.089796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.891133915000000, 0.515955155000000, 0.089796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 21 coordinates: [ 0.391133915000000, 0.015955155000000, 0.589796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 22 coordinates: [ 0.891133915000000, 0.015955155000000, 0.589796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 23 coordinates: [ 0.391133915000000, 0.515955155000000, 0.589796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 24 coordinates: [ 0.891133915000000, 0.515955155000000, 0.589796675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 25 coordinates: [ 0.108866085000000, 0.265955155000000, 0.410203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.608866085000000, 0.265955155000000, 0.410203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.108866085000000, 0.765955155000000, 0.410203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.608866085000000, 0.765955155000000, 0.410203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.108866085000000, 0.265955155000000, 0.910203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.608866085000000, 0.265955155000000, 0.910203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.108866085000000, 0.765955155000000, 0.910203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 32 coordinates: [ 0.608866085000000, 0.765955155000000, 0.910203325000000 ] mass: 72.640000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.495426370000000, 0.377684260000000, 0.107892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.995426370000000, 0.377684260000000, 0.107892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.495426370000000, 0.877684260000000, 0.107892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.995426370000000, 0.877684260000000, 0.107892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.495426370000000, 0.377684260000000, 0.607892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.995426370000000, 0.377684260000000, 0.607892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.495426370000000, 0.877684260000000, 0.607892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.995426370000000, 0.877684260000000, 0.607892185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.018787005000000, 0.137439125000000, 0.115551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.518787005000000, 0.137439125000000, 0.115551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.018787005000000, 0.637439125000000, 0.115551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.518787005000000, 0.637439125000000, 0.115551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.018787005000000, 0.137439125000000, 0.615551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.518787005000000, 0.137439125000000, 0.615551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.018787005000000, 0.637439125000000, 0.615551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.518787005000000, 0.637439125000000, 0.615551815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.208498300000000, 0.267532945000000, 0.326339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.708498300000000, 0.267532945000000, 0.326339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.208498300000000, 0.767532945000000, 0.326339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.708498300000000, 0.767532945000000, 0.326339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.208498300000000, 0.267532945000000, 0.826339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.708498300000000, 0.267532945000000, 0.826339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.208498300000000, 0.767532945000000, 0.826339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.708498300000000, 0.767532945000000, 0.826339655000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.291501700000000, 0.017532945000000, 0.173660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.791501700000000, 0.017532945000000, 0.173660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.291501700000000, 0.517532945000000, 0.173660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.791501700000000, 0.517532945000000, 0.173660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.291501700000000, 0.017532945000000, 0.673660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.791501700000000, 0.017532945000000, 0.673660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.291501700000000, 0.517532945000000, 0.673660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.791501700000000, 0.517532945000000, 0.673660345000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.287301920000000, 0.047196720000000, 0.460389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.787301920000000, 0.047196720000000, 0.460389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.287301920000000, 0.547196720000000, 0.460389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.787301920000000, 0.547196720000000, 0.460389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.287301920000000, 0.047196720000000, 0.960389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.787301920000000, 0.047196720000000, 0.960389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.287301920000000, 0.547196720000000, 0.960389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.787301920000000, 0.547196720000000, 0.960389440000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.212698080000000, 0.297196720000000, 0.039610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.712698080000000, 0.297196720000000, 0.039610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.212698080000000, 0.797196720000000, 0.039610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.712698080000000, 0.797196720000000, 0.039610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.212698080000000, 0.297196720000000, 0.539610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.712698080000000, 0.297196720000000, 0.539610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.212698080000000, 0.797196720000000, 0.539610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.712698080000000, 0.797196720000000, 0.539610560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.481212995000000, 0.387439125000000, 0.384448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.981212995000000, 0.387439125000000, 0.384448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.481212995000000, 0.887439125000000, 0.384448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.981212995000000, 0.887439125000000, 0.384448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.481212995000000, 0.387439125000000, 0.884448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.981212995000000, 0.387439125000000, 0.884448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.481212995000000, 0.887439125000000, 0.884448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.981212995000000, 0.887439125000000, 0.884448185000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.004573630000000, 0.127684260000000, 0.392107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.504573630000000, 0.127684260000000, 0.392107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.004573630000000, 0.627684260000000, 0.392107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.504573630000000, 0.627684260000000, 0.392107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.004573630000000, 0.127684260000000, 0.892107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.504573630000000, 0.127684260000000, 0.892107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.004573630000000, 0.627684260000000, 0.892107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.504573630000000, 0.627684260000000, 0.892107815000000 ] mass: 78.960000 reduced_to: 89 - symbol: Pr # 97 coordinates: [ 0.385617865000000, 0.250535650000000, 0.473976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 98 coordinates: [ 0.885617865000000, 0.250535650000000, 0.473976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 99 coordinates: [ 0.385617865000000, 0.750535650000000, 0.473976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 100 coordinates: [ 0.885617865000000, 0.750535650000000, 0.473976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 101 coordinates: [ 0.385617865000000, 0.250535650000000, 0.973976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 102 coordinates: [ 0.885617865000000, 0.250535650000000, 0.973976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 103 coordinates: [ 0.385617865000000, 0.750535650000000, 0.973976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 104 coordinates: [ 0.885617865000000, 0.750535650000000, 0.973976585000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 105 coordinates: [ 0.114382135000000, 0.000535650000000, 0.026023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 106 coordinates: [ 0.614382135000000, 0.000535650000000, 0.026023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 107 coordinates: [ 0.114382135000000, 0.500535650000000, 0.026023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 108 coordinates: [ 0.614382135000000, 0.500535650000000, 0.026023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 109 coordinates: [ 0.114382135000000, 0.000535650000000, 0.526023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 110 coordinates: [ 0.614382135000000, 0.000535650000000, 0.526023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 111 coordinates: [ 0.114382135000000, 0.500535650000000, 0.526023415000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 112 coordinates: [ 0.614382135000000, 0.500535650000000, 0.526023415000000 ] mass: 140.907650 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.226492820000000, -0.019642110000000, -0.007690730000000 ] - [ 0.022585480000000, 1.284434740000000, 0.005498490000000 ] - [ -0.114702650000000, 0.048272440000000, 1.910008900000000 ]- # 2 (K) - [ 1.226492820000000, 0.019642110000000, -0.007690730000000 ] - [ -0.022585480000000, 1.284434740000000, -0.005498490000000 ] - [ -0.114702650000000, -0.048272440000000, 1.910008900000000 ]- # 3 (Ge) - [ 2.749267760000000, 0.029356510000000, -0.099353160000000 ] - [ 0.120854840000000, 2.414428430000000, -0.413629120000000 ] - [ -0.383127670000000, 0.001940230000000, 1.329161040000000 ]- # 4 (Ge) - [ 2.749267760000000, -0.029356510000000, -0.099353160000000 ] - [ -0.120854840000000, 2.414428430000000, 0.413629120000000 ] - [ -0.383127670000000, -0.001940230000000, 1.329161040000000 ]- # 5 (Se) - [ -1.963662110000000, -0.059710130000000, 0.206974570000000 ] - [ 0.261602210000000, -2.304384290000000, -0.272179410000000 ] - [ 0.059066360000000, -0.170223300000000, -1.077063360000000 ]- # 6 (Se) - [ -1.872009780000000, 0.080508590000000, 0.016321790000000 ] - [ -0.300546420000000, -2.357036950000000, 0.067112040000000 ] - [ 0.063072740000000, 0.035702190000000, -1.081234730000000 ]- # 7 (Se) - [ -2.435837530000000, 0.136347290000000, 0.264068870000000 ] - [ 0.129133670000000, -1.011107030000000, 0.071316420000000 ] - [ 0.376347800000000, 0.155612820000000, -1.775564700000000 ]- # 8 (Se) - [ -2.435837530000000, -0.136347290000000, 0.264068870000000 ] - [ -0.129133670000000, -1.011107030000000, -0.071316420000000 ] - [ 0.376347800000000, -0.155612820000000, -1.775564700000000 ]- # 9 (Se) - [ -2.299075180000000, -0.484708840000000, -0.132583390000000 ] - [ -0.408181370000000, -1.712504130000000, 0.360558830000000 ] - [ -0.094565440000000, 0.115388000000000, -1.297320550000000 ]- # 10 (Se) - [ -2.299075180000000, 0.484708840000000, -0.132583390000000 ] - [ 0.408181370000000, -1.712504130000000, -0.360558830000000 ] - [ -0.094565440000000, -0.115388000000000, -1.297320550000000 ]- # 11 (Se) - [ -1.872009780000000, -0.080508590000000, 0.016321790000000 ] - [ 0.300546420000000, -2.357036950000000, -0.067112040000000 ] - [ 0.063072740000000, -0.035702190000000, -1.081234730000000 ]- # 12 (Se) - [ -1.963662110000000, 0.059710130000000, 0.206974570000000 ] - [ -0.261602210000000, -2.304384290000000, 0.272179410000000 ] - [ 0.059066360000000, 0.170223300000000, -1.077063360000000 ]- # 13 (Pr) - [ 4.594824040000000, -0.077788900000000, -0.247737960000000 ] - [ 0.045576040000000, 3.686169220000000, 0.153865880000000 ] - [ 0.093908860000000, -0.178058360000000, 1.992013410000000 ]- # 14 (Pr) - [ 4.594824040000000, 0.077788900000000, -0.247737960000000 ] - [ -0.045576040000000, 3.686169220000000, -0.153865880000000 ] - [ 0.093908860000000, 0.178058360000000, 1.992013410000000 ]dielectric_constant: - [ 6.942781760000000, 0.000000000000000, -0.095634540000000 ] - 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