# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/424a57f4-cbc3-45f7-a7a3-b3588b452495/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 KPrSiSe4 / P2_1 (4) / materials id 13538](https://mdr.nims.go.jp/datasets/a4fafdd3-c478-484d-b4d4-c993ea32aaaa) ## 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: - [ 6.707713500000000, 0.000000000000000, -0.046300230000000 ] # a - [ 0.000000000000000, 6.941871530000000, 0.000000000000000 ] # b - [ -2.766192110000000, 0.000000000000000, 8.597994950000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.286116870000000, 0.226763230000000, 0.682245610000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.713883130000000, 0.726763230000000, 0.317754390000000 ] mass: 28.085500 - symbol: K # 3 coordinates: [ 0.238307250000000, 0.704843950000000, 0.935176230000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.761692750000000, 0.204843950000000, 0.064823770000000 ] mass: 39.098300 - symbol: Se # 5 coordinates: [ 0.467967520000000, 0.966327530000000, 0.267022490000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.910611240000000, 0.727550150000000, 0.156965870000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.089388760000000, 0.227550150000000, 0.843034130000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.511656250000000, 0.455654840000000, 0.281865540000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.488343750000000, 0.955654840000000, 0.718134460000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.909642300000000, 0.774780310000000, 0.571338020000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.090357700000000, 0.274780310000000, 0.428661980000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.532032480000000, 0.466327530000000, 0.732977510000000 ] mass: 78.960000 - symbol: Pr # 13 coordinates: [ 0.272185580000000, 0.696090020000000, 0.449944980000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.727814420000000, 0.196090020000000, 0.550055020000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.149413904236386, 0.000000000000000, 0.048070226305842 ] # a* - [ 0.000000000000000, 0.144053371728128, 0.000000000000000 ] # b* - [ 0.000804594346888, 0.000000000000000, 0.116565044334448 ] # c*unit_cell: lattice: - [ 6.707713500000000, 0.000000000000000, -0.046300230000000 ] # a - [ 0.000000000000000, 6.941871530000000, 0.000000000000000 ] # b - [ -2.766192110000000, 0.000000000000000, 8.597994950000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.286116870000000, 0.226763230000000, 0.682245610000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.713883130000000, 0.726763230000000, 0.317754390000000 ] mass: 28.085500 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.238307250000000, 0.704843950000000, 0.935176230000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.761692750000000, 0.204843950000000, 0.064823770000000 ] mass: 39.098300 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.467967520000000, 0.966327530000000, 0.267022490000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.910611240000000, 0.727550150000000, 0.156965870000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.089388760000000, 0.227550150000000, 0.843034130000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.511656250000000, 0.455654840000000, 0.281865540000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.488343750000000, 0.955654840000000, 0.718134460000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.909642300000000, 0.774780310000000, 0.571338020000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.090357700000000, 0.274780310000000, 0.428661980000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.532032480000000, 0.466327530000000, 0.732977510000000 ] mass: 78.960000 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.272185580000000, 0.696090020000000, 0.449944980000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.727814420000000, 0.196090020000000, 0.550055020000000 ] mass: 140.907650 reduced_to: 14supercell: lattice: - [ 13.415426999999999, 0.000000000000000, -0.092600460000000 ] # a - [ 0.000000000000000, 13.883743060000000, 0.000000000000000 ] # b - [ -5.532384220000000, 0.000000000000000, 17.195989900000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.143058435000000, 0.113381615000000, 0.341122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.643058435000000, 0.113381615000000, 0.341122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.143058435000000, 0.613381615000000, 0.341122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.643058435000000, 0.613381615000000, 0.341122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.143058435000000, 0.113381615000000, 0.841122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.643058435000000, 0.113381615000000, 0.841122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.143058435000000, 0.613381615000000, 0.841122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.643058435000000, 0.613381615000000, 0.841122805000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.356941565000000, 0.363381615000000, 0.158877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.856941565000000, 0.363381615000000, 0.158877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.356941565000000, 0.863381615000000, 0.158877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.856941565000000, 0.863381615000000, 0.158877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.356941565000000, 0.363381615000000, 0.658877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.856941565000000, 0.363381615000000, 0.658877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.356941565000000, 0.863381615000000, 0.658877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.856941565000000, 0.863381615000000, 0.658877195000000 ] mass: 28.085500 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.119153625000000, 0.352421975000000, 0.467588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.619153625000000, 0.352421975000000, 0.467588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.119153625000000, 0.852421975000000, 0.467588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.619153625000000, 0.852421975000000, 0.467588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.119153625000000, 0.352421975000000, 0.967588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.619153625000000, 0.352421975000000, 0.967588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.119153625000000, 0.852421975000000, 0.967588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.619153625000000, 0.852421975000000, 0.967588115000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.380846375000000, 0.102421975000000, 0.032411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.880846375000000, 0.102421975000000, 0.032411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.380846375000000, 0.602421975000000, 0.032411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.880846375000000, 0.602421975000000, 0.032411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.380846375000000, 0.102421975000000, 0.532411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.880846375000000, 0.102421975000000, 0.532411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.380846375000000, 0.602421975000000, 0.532411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.880846375000000, 0.602421975000000, 0.532411885000000 ] mass: 39.098300 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.233983760000000, 0.483163765000000, 0.133511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.733983760000000, 0.483163765000000, 0.133511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.233983760000000, 0.983163765000000, 0.133511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.733983760000000, 0.983163765000000, 0.133511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.233983760000000, 0.483163765000000, 0.633511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.733983760000000, 0.483163765000000, 0.633511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.233983760000000, 0.983163765000000, 0.633511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.733983760000000, 0.983163765000000, 0.633511245000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.455305620000000, 0.363775075000000, 0.078482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.955305620000000, 0.363775075000000, 0.078482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.455305620000000, 0.863775075000000, 0.078482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.955305620000000, 0.863775075000000, 0.078482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.455305620000000, 0.363775075000000, 0.578482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.955305620000000, 0.363775075000000, 0.578482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.455305620000000, 0.863775075000000, 0.578482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.955305620000000, 0.863775075000000, 0.578482935000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.044694380000000, 0.113775075000000, 0.421517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.544694380000000, 0.113775075000000, 0.421517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.044694380000000, 0.613775075000000, 0.421517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.544694380000000, 0.613775075000000, 0.421517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.044694380000000, 0.113775075000000, 0.921517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.544694380000000, 0.113775075000000, 0.921517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.044694380000000, 0.613775075000000, 0.921517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.544694380000000, 0.613775075000000, 0.921517065000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.255828125000000, 0.227827420000000, 0.140932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.755828125000000, 0.227827420000000, 0.140932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.255828125000000, 0.727827420000000, 0.140932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.755828125000000, 0.727827420000000, 0.140932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.255828125000000, 0.227827420000000, 0.640932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.755828125000000, 0.227827420000000, 0.640932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.255828125000000, 0.727827420000000, 0.640932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.755828125000000, 0.727827420000000, 0.640932770000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.244171875000000, 0.477827420000000, 0.359067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.744171875000000, 0.477827420000000, 0.359067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.244171875000000, 0.977827420000000, 0.359067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.744171875000000, 0.977827420000000, 0.359067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.244171875000000, 0.477827420000000, 0.859067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.744171875000000, 0.477827420000000, 0.859067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.244171875000000, 0.977827420000000, 0.859067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.744171875000000, 0.977827420000000, 0.859067230000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.454821150000000, 0.387390155000000, 0.285669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.954821150000000, 0.387390155000000, 0.285669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.454821150000000, 0.887390155000000, 0.285669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.954821150000000, 0.887390155000000, 0.285669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.454821150000000, 0.387390155000000, 0.785669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.954821150000000, 0.387390155000000, 0.785669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.454821150000000, 0.887390155000000, 0.785669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.954821150000000, 0.887390155000000, 0.785669010000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.045178850000000, 0.137390155000000, 0.214330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.545178850000000, 0.137390155000000, 0.214330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.045178850000000, 0.637390155000000, 0.214330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.545178850000000, 0.637390155000000, 0.214330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.045178850000000, 0.137390155000000, 0.714330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.545178850000000, 0.137390155000000, 0.714330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.045178850000000, 0.637390155000000, 0.714330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.545178850000000, 0.637390155000000, 0.714330990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.266016240000000, 0.233163765000000, 0.366488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.766016240000000, 0.233163765000000, 0.366488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.266016240000000, 0.733163765000000, 0.366488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.766016240000000, 0.733163765000000, 0.366488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.266016240000000, 0.233163765000000, 0.866488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.766016240000000, 0.233163765000000, 0.866488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.266016240000000, 0.733163765000000, 0.866488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.766016240000000, 0.733163765000000, 0.866488755000000 ] mass: 78.960000 reduced_to: 89 - symbol: Pr # 97 coordinates: [ 0.136092790000000, 0.348045010000000, 0.224972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 98 coordinates: [ 0.636092790000000, 0.348045010000000, 0.224972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 99 coordinates: [ 0.136092790000000, 0.848045010000000, 0.224972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 100 coordinates: [ 0.636092790000000, 0.848045010000000, 0.224972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 101 coordinates: [ 0.136092790000000, 0.348045010000000, 0.724972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 102 coordinates: [ 0.636092790000000, 0.348045010000000, 0.724972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 103 coordinates: [ 0.136092790000000, 0.848045010000000, 0.724972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 104 coordinates: [ 0.636092790000000, 0.848045010000000, 0.724972490000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 105 coordinates: [ 0.363907210000000, 0.098045010000000, 0.275027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 106 coordinates: [ 0.863907210000000, 0.098045010000000, 0.275027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 107 coordinates: [ 0.363907210000000, 0.598045010000000, 0.275027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 108 coordinates: [ 0.863907210000000, 0.598045010000000, 0.275027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 109 coordinates: [ 0.363907210000000, 0.098045010000000, 0.775027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 110 coordinates: [ 0.863907210000000, 0.098045010000000, 0.775027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 111 coordinates: [ 0.363907210000000, 0.598045010000000, 0.775027510000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 112 coordinates: [ 0.863907210000000, 0.598045010000000, 0.775027510000000 ] mass: 140.907650 reduced_to: 105born_effective_charge:- # 1 (Si) - [ 2.752953760000000, -0.062420050000000, -0.084051560000000 ] - [ -0.022926280000000, 2.258651020000000, -0.417986980000000 ] - [ -0.462072430000000, -0.021020250000000, 1.276379510000000 ]- # 2 (Si) - [ 2.752953760000000, 0.062420050000000, -0.084051560000000 ] - [ 0.022926280000000, 2.258651020000000, 0.417986980000000 ] - [ -0.462072430000000, 0.021020250000000, 1.276379510000000 ]- # 3 (K) - [ 1.205538640000000, 0.002680120000000, -0.026459640000000 ] - [ 0.000644350000000, 1.277002260000000, -0.005144440000000 ] - [ -0.100933870000000, 0.036821880000000, 1.887850340000000 ]- # 4 (K) - [ 1.205538640000000, -0.002680120000000, -0.026459640000000 ] - [ -0.000644350000000, 1.277002260000000, 0.005144440000000 ] - [ -0.100933870000000, -0.036821880000000, 1.887850340000000 ]- # 5 (Se) - [ -1.820658080000000, -0.031832550000000, -0.001748330000000 ] - [ 0.036753170000000, -2.201449720000000, -0.125341720000000 ] - [ 0.073382110000000, -0.043615640000000, -1.084806790000000 ]- # 6 (Se) - [ -2.445505490000000, 0.088763330000000, 0.260464340000000 ] - [ 0.101896980000000, -0.975159260000000, 0.036142830000000 ] - [ 0.386067540000000, 0.101168710000000, -1.722382380000000 ]- # 7 (Se) - [ -2.445505490000000, -0.088763330000000, 0.260464340000000 ] - [ -0.101896980000000, -0.975159260000000, -0.036142830000000 ] - [ 0.386067540000000, -0.101168710000000, -1.722382380000000 ]- # 8 (Se) - [ -1.886427830000000, -0.056650600000000, 0.204893640000000 ] - [ -0.111361730000000, -2.367763620000000, 0.219923660000000 ] - [ 0.097598740000000, 0.155131410000000, -1.055606230000000 ]- # 9 (Se) - [ -1.886427830000000, 0.056650600000000, 0.204893640000000 ] - [ 0.111361730000000, -2.367763620000000, -0.219923660000000 ] - [ 0.097598740000000, -0.155131410000000, -1.055606230000000 ]- # 10 (Se) - [ -2.243458910000000, 0.390231020000000, -0.188813810000000 ] - [ 0.355612870000000, -1.703498530000000, -0.344277370000000 ] - [ -0.102413480000000, -0.143917560000000, -1.329192750000000 ]- # 11 (Se) - [ -2.243458910000000, -0.390231020000000, -0.188813810000000 ] - [ -0.355612870000000, -1.703498530000000, 0.344277370000000 ] - [ -0.102413480000000, 0.143917560000000, -1.329192750000000 ]- # 12 (Se) - [ -1.820658080000000, 0.031832550000000, -0.001748330000000 ] - [ -0.036753170000000, -2.201449720000000, 0.125341720000000 ] - [ 0.073382110000000, 0.043615640000000, -1.084806790000000 ]- # 13 (Pr) - [ 4.437557920000000, -0.023212410000000, -0.164284630000000 ] - [ -0.050449950000000, 3.712217850000000, 0.068811940000000 ] - [ 0.108371400000000, -0.173317490000000, 2.027758300000000 ]- # 14 (Pr) - [ 4.437557920000000, 0.023212410000000, -0.164284630000000 ] - [ 0.050449950000000, 3.712217850000000, -0.068811940000000 ] - [ 0.108371400000000, 0.173317490000000, 2.027758300000001 ]dielectric_constant: - [ 6.380526840000000, 0.000000000000000, -0.099494150000000 ] - 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