# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fc85d8c-1036-40b0-804a-746755761ece/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 LiGaSe2 / Pna2_1 (33) / materials id 11582](https://mdr.nims.go.jp/datasets/c1011929-4621-4134-8558-d8ab949c3d96) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.828112310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.287675170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.543311040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.412761570000000, 0.621067560000000, 0.118146740000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.587238430000000, 0.378932440000000, 0.618146740000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.087238430000000, 0.121067560000000, 0.618146740000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.912761570000000, 0.878932440000000, 0.118146740000000 ] mass: 6.941000 - symbol: Ga # 5 coordinates: [ 0.073869310000000, 0.625880770000000, 0.622762730000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.926130690000000, 0.374119230000000, 0.122762730000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.426130690000000, 0.125880770000000, 0.122762730000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.573869310000000, 0.874119230000000, 0.622762730000000 ] mass: 69.723000 - symbol: Se # 9 coordinates: [ 0.408985980000000, 0.634314980000000, 0.505039810000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.591014020000000, 0.365685020000000, 0.005039810000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.091014020000000, 0.134314980000000, 0.005039810000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.908985980000000, 0.865685020000000, 0.505039810000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.565271310000000, 0.880549150000000, 0.992050720000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.434728690000000, 0.119450850000000, 0.492050720000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.934728690000000, 0.380549150000000, 0.492050720000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.065271310000000, 0.619450850000000, 0.992050720000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.146453361426915, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120661099703791, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152827825834182 ] # c*unit_cell: lattice: - [ 6.828112310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.287675170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.543311040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.412761570000000, 0.621067560000000, 0.118146740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.587238430000000, 0.378932440000000, 0.618146740000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.087238430000000, 0.121067560000000, 0.618146740000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.912761570000000, 0.878932440000000, 0.118146740000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.073869310000000, 0.625880770000000, 0.622762730000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.926130690000000, 0.374119230000000, 0.122762730000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.426130690000000, 0.125880770000000, 0.122762730000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.573869310000000, 0.874119230000000, 0.622762730000000 ] mass: 69.723000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.408985980000000, 0.634314980000000, 0.505039810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.591014020000000, 0.365685020000000, 0.005039810000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.091014020000000, 0.134314980000000, 0.005039810000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.908985980000000, 0.865685020000000, 0.505039810000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.565271310000000, 0.880549150000000, 0.992050720000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.434728690000000, 0.119450850000000, 0.492050720000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.934728690000000, 0.380549150000000, 0.492050720000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.065271310000000, 0.619450850000000, 0.992050720000000 ] mass: 78.960000 reduced_to: 16supercell: lattice: - [ 13.656224620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.575350340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.086622080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.206380785000000, 0.310533780000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.706380785000000, 0.310533780000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.206380785000000, 0.810533780000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.706380785000000, 0.810533780000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.206380785000000, 0.310533780000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.706380785000000, 0.310533780000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.206380785000000, 0.810533780000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.706380785000000, 0.810533780000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.293619215000000, 0.189466220000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.793619215000000, 0.189466220000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.293619215000000, 0.689466220000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.793619215000000, 0.689466220000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.293619215000000, 0.189466220000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.793619215000000, 0.189466220000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.293619215000000, 0.689466220000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.793619215000000, 0.689466220000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.043619215000000, 0.060533780000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.543619215000000, 0.060533780000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.043619215000000, 0.560533780000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.543619215000000, 0.560533780000000, 0.309073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.043619215000000, 0.060533780000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.543619215000000, 0.060533780000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.043619215000000, 0.560533780000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.543619215000000, 0.560533780000000, 0.809073370000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.456380785000000, 0.439466220000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.956380785000000, 0.439466220000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.456380785000000, 0.939466220000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.956380785000000, 0.939466220000000, 0.059073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.456380785000000, 0.439466220000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.956380785000000, 0.439466220000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.456380785000000, 0.939466220000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.956380785000000, 0.939466220000000, 0.559073370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Ga # 33 coordinates: [ 0.036934655000000, 0.312940385000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.536934655000000, 0.312940385000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.036934655000000, 0.812940385000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.536934655000000, 0.812940385000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.036934655000000, 0.312940385000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 38 coordinates: [ 0.536934655000000, 0.312940385000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 39 coordinates: [ 0.036934655000000, 0.812940385000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 40 coordinates: [ 0.536934655000000, 0.812940385000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 41 coordinates: [ 0.463065345000000, 0.187059615000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.963065345000000, 0.187059615000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.463065345000000, 0.687059615000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 44 coordinates: [ 0.963065345000000, 0.687059615000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 45 coordinates: [ 0.463065345000000, 0.187059615000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 46 coordinates: [ 0.963065345000000, 0.187059615000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 47 coordinates: [ 0.463065345000000, 0.687059615000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 48 coordinates: [ 0.963065345000000, 0.687059615000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 49 coordinates: [ 0.213065345000000, 0.062940385000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.713065345000000, 0.062940385000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.213065345000000, 0.562940385000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.713065345000000, 0.562940385000000, 0.061381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.213065345000000, 0.062940385000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.713065345000000, 0.062940385000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.213065345000000, 0.562940385000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 56 coordinates: [ 0.713065345000000, 0.562940385000000, 0.561381365000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 57 coordinates: [ 0.286934655000000, 0.437059615000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.786934655000000, 0.437059615000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.286934655000000, 0.937059615000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.786934655000000, 0.937059615000000, 0.311381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.286934655000000, 0.437059615000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 62 coordinates: [ 0.786934655000000, 0.437059615000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 63 coordinates: [ 0.286934655000000, 0.937059615000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 64 coordinates: [ 0.786934655000000, 0.937059615000000, 0.811381365000000 ] mass: 69.723000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.204492990000000, 0.317157490000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.704492990000000, 0.317157490000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.204492990000000, 0.817157490000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.704492990000000, 0.817157490000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.204492990000000, 0.317157490000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.704492990000000, 0.317157490000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.204492990000000, 0.817157490000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.704492990000000, 0.817157490000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.295507010000000, 0.182842510000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.795507010000000, 0.182842510000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.295507010000000, 0.682842510000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.795507010000000, 0.682842510000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.295507010000000, 0.182842510000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.795507010000000, 0.182842510000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.295507010000000, 0.682842510000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.795507010000000, 0.682842510000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.045507010000000, 0.067157490000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.545507010000000, 0.067157490000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.045507010000000, 0.567157490000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.545507010000000, 0.567157490000000, 0.002519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.045507010000000, 0.067157490000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.545507010000000, 0.067157490000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.045507010000000, 0.567157490000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.545507010000000, 0.567157490000000, 0.502519905000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.454492990000000, 0.432842510000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.954492990000000, 0.432842510000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.454492990000000, 0.932842510000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.954492990000000, 0.932842510000000, 0.252519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.454492990000000, 0.432842510000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.954492990000000, 0.432842510000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.454492990000000, 0.932842510000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.954492990000000, 0.932842510000000, 0.752519905000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.282635655000000, 0.440274575000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.782635655000000, 0.440274575000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.282635655000000, 0.940274575000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.782635655000000, 0.940274575000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.282635655000000, 0.440274575000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.782635655000000, 0.440274575000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.282635655000000, 0.940274575000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.782635655000000, 0.940274575000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.217364345000000, 0.059725425000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.717364345000000, 0.059725425000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.217364345000000, 0.559725425000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.717364345000000, 0.559725425000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.217364345000000, 0.059725425000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.717364345000000, 0.059725425000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.217364345000000, 0.559725425000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.717364345000000, 0.559725425000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 113 coordinates: [ 0.467364345000000, 0.190274575000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.967364345000000, 0.190274575000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.467364345000000, 0.690274575000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.967364345000000, 0.690274575000000, 0.246025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.467364345000000, 0.190274575000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.967364345000000, 0.190274575000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.467364345000000, 0.690274575000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.967364345000000, 0.690274575000000, 0.746025360000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.032635655000000, 0.309725425000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.532635655000000, 0.309725425000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.032635655000000, 0.809725425000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.532635655000000, 0.809725425000000, 0.496025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.032635655000000, 0.309725425000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.532635655000000, 0.309725425000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.032635655000000, 0.809725425000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.532635655000000, 0.809725425000000, 0.996025360000000 ] mass: 78.960000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.929788870000000, -0.197408830000000, -0.059010240000000 ] - [ 0.058517880000000, 1.145269790000000, 0.134179090000000 ] - [ 0.098537770000000, -0.132303820000000, 1.036642680000000 ]- # 2 (Li) - [ 0.929788870000000, -0.197408830000000, 0.059010240000000 ] - [ 0.058517880000000, 1.145269790000000, -0.134179090000000 ] - [ -0.098537770000000, 0.132303820000000, 1.036642680000000 ]- # 3 (Li) - [ 0.929788870000000, 0.197408830000000, 0.059010240000000 ] - [ -0.058517880000000, 1.145269790000000, 0.134179090000000 ] - [ -0.098537770000000, -0.132303820000000, 1.036642680000000 ]- # 4 (Li) - [ 0.929788870000000, 0.197408830000000, -0.059010240000000 ] - [ -0.058517880000000, 1.145269790000000, -0.134179090000000 ] - [ 0.098537770000000, 0.132303820000000, 1.036642680000000 ]- # 5 (Ga) - [ 2.571173300000000, -0.579055170000000, -0.162184660000000 ] - [ 0.345301800000000, 2.506137970000000, -0.571318510000000 ] - [ 0.209417600000000, 0.489965090000000, 2.670685340000000 ]- # 6 (Ga) - [ 2.571173300000000, -0.579055170000000, 0.162184660000000 ] - [ 0.345301800000000, 2.506137970000000, 0.571318510000000 ] - [ -0.209417600000000, -0.489965090000000, 2.670685340000000 ]- # 7 (Ga) - [ 2.571173300000000, 0.579055170000000, 0.162184660000000 ] - [ -0.345301800000000, 2.506137970000000, -0.571318510000000 ] - [ -0.209417600000000, 0.489965090000000, 2.670685340000000 ]- # 8 (Ga) - [ 2.571173300000000, 0.579055170000000, -0.162184660000000 ] - [ -0.345301800000000, 2.506137970000000, 0.571318510000000 ] - [ 0.209417600000000, -0.489965090000000, 2.670685340000000 ]- # 9 (Se) - [ -2.157521040000000, -0.308774210000000, 0.092318690000000 ] - [ -0.414184370000000, -1.786679580000000, -0.164313190000000 ] - [ 0.006924320000000, -0.121296350000000, -1.558446540000000 ]- # 10 (Se) - [ -2.157521040000000, -0.308774210000000, -0.092318690000000 ] - [ -0.414184370000000, -1.786679580000000, 0.164313190000000 ] - [ -0.006924320000000, 0.121296350000000, -1.558446540000000 ]- # 11 (Se) - [ -2.157521040000000, 0.308774210000000, -0.092318690000000 ] - [ 0.414184370000000, -1.786679580000000, -0.164313190000000 ] - [ -0.006924320000000, -0.121296350000000, -1.558446540000000 ]- # 12 (Se) - [ -2.157521040000000, 0.308774210000000, 0.092318690000000 ] - [ 0.414184370000000, -1.786679580000000, 0.164313190000000 ] - [ 0.006924320000000, 0.121296350000000, -1.558446540000000 ]- # 13 (Se) - [ -1.343441130000000, 0.033703790000000, 0.140565950000000 ] - [ 0.308022540000000, -1.864728190000000, -0.402070700000000 ] - [ 0.127457680000000, -0.391290670000000, -2.148881480000000 ]- # 14 (Se) - [ -1.343441130000000, 0.033703790000000, -0.140565950000000 ] - [ 0.308022540000000, -1.864728190000000, 0.402070700000000 ] - [ -0.127457680000000, 0.391290670000000, -2.148881480000000 ]- # 15 (Se) - [ -1.343441130000000, -0.033703790000000, -0.140565950000000 ] - [ -0.308022540000000, -1.864728190000000, -0.402070700000000 ] - [ -0.127457680000000, -0.391290670000000, -2.148881480000000 ]- # 16 (Se) - [ -1.343441130000000, -0.033703790000000, 0.140565950000000 ] - [ -0.308022540000000, -1.864728190000000, 0.402070700000000 ] - [ 0.127457680000000, 0.391290670000000, -2.148881480000000 ]dielectric_constant: - [ 6.215246430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.093166600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.241472180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0356216900000000, -0.0028893200000000, -0.0068012100000000 ] - [ -0.0070124800000000, -0.0022605000000000, -0.0063427000000000 ] - 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