# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/adaca66f-1111-4b45-a913-dcdb0e90b5ea/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 Na2GeSe3 / P2_1/c (14) / materials id 28278](https://mdr.nims.go.jp/datasets/f8b0ff14-739a-46ee-bc83-d9cdcf940c81) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.984480590000000, 0.000000000000000, -0.016246850000000 ] # a - [ 0.000000000000000, 16.164269900000001, 0.000000000000000 ] # b - [ -2.424896440000000, 0.000000000000000, 5.505654529999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.583842960000000, 0.666094960000000, 0.535790720000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.416157040000000, 0.166094960000000, 0.964209280000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.416157040000000, 0.333905040000000, 0.464209280000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.583842960000000, 0.833905040000000, 0.035790720000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.784516360000000, 0.021831920000000, 0.667494990000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.784516360000000, 0.478168080000000, 0.167494990000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.215483640000000, 0.521831920000000, 0.832505010000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.215483640000000, 0.978168080000000, 0.332505010000000 ] mass: 22.989769 - symbol: Ge # 9 coordinates: [ 0.014225030000000, 0.330906880000000, 0.833510270000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.985774970000000, 0.830906880000000, 0.666489730000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.985774970000000, 0.669093120000000, 0.166489730000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.014225030000000, 0.169093120000000, 0.333510270000000 ] mass: 72.640000 - symbol: Se # 13 coordinates: [ 0.628898290000000, 0.850778770000000, 0.557224190000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.371101710000000, 0.350778770000000, 0.942775810000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.371101710000000, 0.149221230000000, 0.442775810000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.628898290000000, 0.649221230000000, 0.057224190000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.917473940000000, 0.194264830000000, 0.668893660000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.082526060000000, 0.694264830000000, 0.831106340000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.082526060000000, 0.805735170000000, 0.331106340000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.917473940000000, 0.305735170000000, 0.168893660000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.210408480000000, 0.941753750000000, 0.842018990000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.789591520000000, 0.441753750000000, 0.657981010000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.789591520000000, 0.058246250000000, 0.157981010000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.210408480000000, 0.558246250000000, 0.342018990000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.143321404521188, 0.000000000000000, 0.063124113891547 ] # a* - [ 0.000000000000000, 0.061864841789112, 0.000000000000000 ] # b* - [ 0.000422932704614, 0.000000000000000, 0.181817722589612 ] # c*unit_cell: lattice: - [ 6.984480590000000, 0.000000000000000, -0.016246850000000 ] # a - [ 0.000000000000000, 16.164269900000001, 0.000000000000000 ] # b - [ -2.424896440000000, 0.000000000000000, 5.505654530000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.583842960000000, 0.666094960000000, 0.535790720000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Se # 20 coordinates: [ 0.917473940000000, 0.305735170000000, 0.168893660000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.210408480000000, 0.941753750000000, 0.842018990000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.789591520000000, 0.441753750000000, 0.657981010000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.789591520000000, 0.058246250000000, 0.157981010000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.210408480000000, 0.558246250000000, 0.342018990000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 13.968961180000001, 0.000000000000000, -0.032493700000000 ] # a - [ 0.000000000000000, 16.164269900000001, 0.000000000000000 ] # b - [ -7.274689320000000, 0.000000000000000, 16.516963590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.291921480000000, 0.666094960000000, 0.178596906666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.791921480000000, 0.666094960000000, 0.178596906666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.291921480000000, 0.666094960000000, 0.511930240000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.791921480000000, 0.666094960000000, 0.511930240000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.291921480000000, 0.666094960000000, 0.845263573333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.791921480000000, 0.666094960000000, 0.845263573333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.208078520000000, 0.166094960000000, 0.321403093333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.708078520000000, 0.166094960000000, 0.321403093333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.208078520000000, 0.166094960000000, 0.654736426666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.708078520000000, 0.166094960000000, 0.654736426666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.208078520000000, 0.166094960000000, 0.988069760000000 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 21 coordinates: [ 0.291921480000000, 0.833905040000000, 0.345263573333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.791921480000000, 0.833905040000000, 0.345263573333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.291921480000000, 0.833905040000000, 0.678596906666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.791921480000000, 0.833905040000000, 0.678596906666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.392258180000000, 0.021831920000000, 0.222498330000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.892258180000000, 0.021831920000000, 0.222498330000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.392258180000000, 0.021831920000000, 0.555831663333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.892258180000000, 0.021831920000000, 0.555831663333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.392258180000000, 0.021831920000000, 0.889164996666667 ] mass: 22.989769 reduced_to: 25 - 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symbol: Na # 39 coordinates: [ 0.107741820000000, 0.521831920000000, 0.610835003333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.607741820000000, 0.521831920000000, 0.610835003333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.107741820000000, 0.521831920000000, 0.944168336666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.607741820000000, 0.521831920000000, 0.944168336666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.107741820000000, 0.978168080000000, 0.110835003333333 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.607741820000000, 0.978168080000000, 0.110835003333333 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.107741820000000, 0.978168080000000, 0.444168336666667 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 46 coordinates: [ 0.607741820000000, 0.978168080000000, 0.444168336666667 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 47 coordinates: [ 0.107741820000000, 0.978168080000000, 0.777501670000000 ] mass: 22.989769 reduced_to: 43 - 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symbol: Se # 111 coordinates: [ 0.041263030000000, 0.805735170000000, 0.443702113333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.541263030000000, 0.805735170000000, 0.443702113333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.041263030000000, 0.805735170000000, 0.777035446666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.541263030000000, 0.805735170000000, 0.777035446666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.458736970000000, 0.305735170000000, 0.056297886666667 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.958736970000000, 0.305735170000000, 0.056297886666667 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.458736970000000, 0.305735170000000, 0.389631220000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.958736970000000, 0.305735170000000, 0.389631220000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.458736970000000, 0.305735170000000, 0.722964553333333 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.958736970000000, 0.305735170000000, 0.722964553333333 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.105204240000000, 0.941753750000000, 0.280672996666667 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.605204240000000, 0.941753750000000, 0.280672996666667 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.105204240000000, 0.941753750000000, 0.614006330000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.605204240000000, 0.941753750000000, 0.614006330000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.105204240000000, 0.941753750000000, 0.947339663333333 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.605204240000000, 0.941753750000000, 0.947339663333333 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.394795760000000, 0.441753750000000, 0.219327003333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.894795760000000, 0.441753750000000, 0.219327003333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.394795760000000, 0.441753750000000, 0.552660336666667 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.894795760000000, 0.441753750000000, 0.552660336666667 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.394795760000000, 0.441753750000000, 0.885993670000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.894795760000000, 0.441753750000000, 0.885993670000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.394795760000000, 0.058246250000000, 0.052660336666667 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.894795760000000, 0.058246250000000, 0.052660336666667 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.394795760000000, 0.058246250000000, 0.385993670000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.894795760000000, 0.058246250000000, 0.385993670000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.394795760000000, 0.058246250000000, 0.719327003333333 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.894795760000000, 0.058246250000000, 0.719327003333333 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.105204240000000, 0.558246250000000, 0.114006330000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.605204240000000, 0.558246250000000, 0.114006330000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.105204240000000, 0.558246250000000, 0.447339663333333 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.605204240000000, 0.558246250000000, 0.447339663333333 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.105204240000000, 0.558246250000000, 0.780672996666667 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.605204240000000, 0.558246250000000, 0.780672996666667 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Na) - [ 1.244127250000000, 0.193687440000000, 0.053655080000000 ] - [ 0.007560350000000, 1.056437820000000, -0.001356690000000 ] - [ 0.122694740000000, 0.133852700000000, 1.264979460000000 ]- # 2 (Na) - [ 1.244127250000000, -0.193687440000000, 0.053655080000000 ] - [ -0.007560350000000, 1.056437820000000, 0.001356690000000 ] - [ 0.122694740000000, -0.133852700000000, 1.264979460000000 ]- # 3 (Na) - [ 1.244127250000000, 0.193687440000000, 0.053655080000000 ] - [ 0.007560350000000, 1.056437820000000, -0.001356690000000 ] - [ 0.122694740000000, 0.133852700000000, 1.264979460000000 ]- # 4 (Na) - [ 1.244127250000000, -0.193687440000000, 0.053655080000000 ] - [ -0.007560350000000, 1.056437820000000, 0.001356690000000 ] - [ 0.122694740000000, -0.133852700000000, 1.264979460000000 ]- # 5 (Na) - [ 1.087474860000000, -0.195335700000000, -0.041238430000000 ] - [ -0.158625980000000, 1.575176110000000, -0.060480690000000 ] - [ -0.077115660000000, -0.185214580000000, 1.095445420000000 ]- # 6 (Na) - [ 1.087474860000000, 0.195335700000000, -0.041238430000000 ] - [ 0.158625980000000, 1.575176110000000, 0.060480690000000 ] - [ -0.077115660000000, 0.185214580000000, 1.095445420000000 ]- # 7 (Na) - [ 1.087474860000000, 0.195335700000000, -0.041238430000000 ] - [ 0.158625980000000, 1.575176110000000, 0.060480690000000 ] - [ -0.077115660000000, 0.185214580000000, 1.095445420000000 ]- # 8 (Na) - [ 1.087474860000000, -0.195335700000000, -0.041238430000000 ] - [ -0.158625980000000, 1.575176110000000, -0.060480690000000 ] - [ -0.077115660000000, -0.185214580000000, 1.095445420000000 ]- # 9 (Ge) - [ 2.363389040000000, -0.361781620000000, -0.389780920000000 ] - [ 0.313003800000000, 2.696566240000000, -0.469507020000000 ] - [ -0.277531780000000, 0.641630790000000, 2.359901480000000 ]- # 10 (Ge) - [ 2.363389040000000, 0.361781620000000, -0.389780920000000 ] - [ -0.313003800000000, 2.696566240000000, 0.469507020000000 ] - [ -0.277531780000000, -0.641630790000000, 2.359901480000000 ]- # 11 (Ge) - [ 2.363389040000000, -0.361781620000000, -0.389780920000000 ] - [ 0.313003800000000, 2.696566240000000, -0.469507020000000 ] - [ -0.277531780000000, 0.641630790000000, 2.359901480000000 ]- # 12 (Ge) - [ 2.363389040000000, 0.361781620000000, -0.389780920000000 ] - [ -0.313003800000000, 2.696566240000000, 0.469507020000000 ] - [ -0.277531780000000, -0.641630790000000, 2.359901480000000 ]- # 13 (Se) - [ -1.662302660000000, 0.360524410000000, -0.030287580000000 ] - [ 0.323216010000000, -1.423467990000000, 0.055078920000000 ] - [ -0.108334550000000, 0.292275700000000, -1.383880460000000 ]- # 14 (Se) - [ -1.662302660000000, -0.360524410000000, -0.030287580000000 ] - [ -0.323216010000000, -1.423467990000000, -0.055078920000000 ] - [ -0.108334550000000, -0.292275700000000, -1.383880460000000 ]- # 15 (Se) - [ -1.662302660000000, 0.360524410000000, -0.030287580000000 ] - [ 0.323216010000000, -1.423467990000000, 0.055078920000000 ] - [ -0.108334550000000, 0.292275700000000, -1.383880460000000 ]- # 16 (Se) - [ -1.662302660000000, -0.360524410000000, -0.030287580000000 ] - [ -0.323216010000000, -1.423467990000000, -0.055078920000000 ] - [ -0.108334550000000, -0.292275700000000, -1.383880460000000 ]- # 17 (Se) - [ -1.445478080000000, -0.166805200000000, 0.473043260000000 ] - [ -0.060877920000000, -1.786634240000000, -0.184899010000000 ] - [ 0.359073530000000, -0.562645960000000, -1.539765930000000 ]- # 18 (Se) - [ -1.445478080000000, 0.166805200000000, 0.473043260000000 ] - [ 0.060877920000000, -1.786634240000000, 0.184899010000000 ] - [ 0.359073530000000, 0.562645960000000, -1.539765930000000 ]- # 19 (Se) - [ -1.445478080000000, -0.166805200000000, 0.473043260000000 ] - [ -0.060877920000000, -1.786634240000000, -0.184899010000000 ] - [ 0.359073530000000, -0.562645960000000, -1.539765930000000 ]- # 20 (Se) - [ -1.445478080000000, 0.166805200000000, 0.473043260000000 ] - [ 0.060877920000000, -1.786634240000000, 0.184899010000000 ] - [ 0.359073530000000, 0.562645960000000, -1.539765930000000 ]- # 21 (Se) - [ -1.587210420000000, -0.327311990000000, -0.065391420000000 ] - [ -0.222700400000000, -2.118077930000000, -0.458830570000000 ] - [ -0.018786290000000, -0.280214070000000, -1.796679980000000 ]- # 22 (Se) - [ -1.587210420000000, 0.327311990000000, -0.065391420000000 ] - [ 0.222700400000000, -2.118077930000000, 0.458830570000000 ] - [ -0.018786290000000, 0.280214070000000, -1.796679980000000 ]- # 23 (Se) - [ -1.587210420000000, -0.327311990000000, -0.065391420000000 ] - [ -0.222700400000000, -2.118077930000000, -0.458830570000000 ] - [ -0.018786290000000, -0.280214070000000, -1.796679980000000 ]- # 24 (Se) - [ -1.587210420000000, 0.327311990000000, -0.065391420000000 ] - [ 0.222700400000000, -2.118077930000000, 0.458830570000000 ] - [ -0.018786290000000, 0.280214070000000, -1.796679980000000 ]dielectric_constant: - [ 6.090681170000000, 0.000000000000000, -0.127670650000000 ] - [ 0.000000000000000, 5.617142090000000, 0.000000000000000 ] - [ -0.127669430000000, 0.000000000000000, 5.848013940000000 ]displacements:- atom: 1 displacement: [ 0.0099999729455721, 0.0000000000000000, -0.0000232612945741 ] forces: - [ -0.0113859000000000, -0.0054964700000000, 0.0009452100000000 ] - [ 0.0009147000000000, 0.0003678200000000, 0.0002219300000000 ] - 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