# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d9536f3-53f6-4559-b05e-588214f46bc4/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 Y2TeO6 / P321 (150) / materials id 755317](https://mdr.nims.go.jp/datasets/c3d96868-472d-4a8a-a2bf-fddd862346ad) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.031189180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.515594590000000, 7.821239250000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.463293700000000, 0.227077270000000, 0.280048130000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.589000400000000, 0.131940200000000, 0.709775710000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.542939810000000, 0.410999600000000, 0.709775710000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.772922730000000, 0.236216450000000, 0.280048130000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.924734570000000, 0.125242810000000, 0.786923300000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.763783550000000, 0.536706300000000, 0.280048130000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.868059800000000, 0.457060190000000, 0.709775710000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.874757190000000, 0.799491750000000, 0.786923300000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.110727389280533, 0.063928488058974, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127856976117947, 0.000000000000000 ] # b* - 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symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.504391370000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.495608630000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.075265430000000, 0.200508250000000, 0.213076700000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.227077270000000, 0.463293700000000, 0.719951870000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.131940200000000, 0.589000400000000, 0.290224290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.410999600000000, 0.542939810000000, 0.290224290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.236216450000000, 0.772922730000000, 0.719951870000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.125242810000000, 0.924734570000000, 0.213076700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.200508250000000, 0.075265430000000, 0.786923300000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.536706300000000, 0.763783550000000, 0.719951870000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.457060190000000, 0.868059800000000, 0.290224290000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.799491750000000, 0.874757190000000, 0.213076700000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.463293700000000, 0.227077270000000, 0.280048130000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.589000400000000, 0.131940200000000, 0.709775710000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.542939810000000, 0.410999600000000, 0.709775710000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.772922730000000, 0.236216450000000, 0.280048130000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.924734570000000, 0.125242810000000, 0.786923300000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.763783550000000, 0.536706300000000, 0.280048130000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.868059800000000, 0.457060190000000, 0.709775710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.874757190000000, 0.799491750000000, 0.786923300000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 9.031189180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.515594590000000, 7.821239250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.356795620000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.000000000000000, 0.382939360000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.000000000000000, 0.382939360000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.000000000000000, 0.719929420000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.000000000000000, 0.719929420000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 5 coordinates: [ 0.382939360000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.382939360000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.280070580000000, 0.280070580000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.280070580000000, 0.280070580000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.719929420000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.719929420000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.617060640000000, 0.617060640000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.617060640000000, 0.617060640000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.252195685000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.752195685000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247804315000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.747804315000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.075265430000000, 0.200508250000000, 0.106538350000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.075265430000000, 0.200508250000000, 0.606538350000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.227077270000000, 0.463293700000000, 0.359975935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.227077270000000, 0.463293700000000, 0.859975935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.131940200000000, 0.589000400000000, 0.145112145000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.131940200000000, 0.589000400000000, 0.645112145000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.410999600000000, 0.542939810000000, 0.145112145000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.410999600000000, 0.542939810000000, 0.645112145000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.236216450000000, 0.772922730000000, 0.359975935000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.236216450000000, 0.772922730000000, 0.859975935000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.125242810000000, 0.924734570000000, 0.106538350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.125242810000000, 0.924734570000000, 0.606538350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.200508250000000, 0.075265430000000, 0.393461650000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.200508250000000, 0.075265430000000, 0.893461650000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.536706300000000, 0.763783550000000, 0.359975935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.536706300000000, 0.763783550000000, 0.859975935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.457060190000000, 0.868059800000000, 0.145112145000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.457060190000000, 0.868059800000000, 0.645112145000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.799491750000000, 0.874757190000000, 0.106538350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.799491750000000, 0.874757190000000, 0.606538350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.463293700000000, 0.227077270000000, 0.140024065000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.463293700000000, 0.227077270000000, 0.640024065000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.589000400000000, 0.131940200000000, 0.354887855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.589000400000000, 0.131940200000000, 0.854887855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.542939810000000, 0.410999600000000, 0.354887855000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.542939810000000, 0.410999600000000, 0.854887855000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.772922730000000, 0.236216450000000, 0.140024065000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.772922730000000, 0.236216450000000, 0.640024065000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.924734570000000, 0.125242810000000, 0.393461650000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.924734570000000, 0.125242810000000, 0.893461650000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.763783550000000, 0.536706300000000, 0.140024065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.763783550000000, 0.536706300000000, 0.640024065000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.868059800000000, 0.457060190000000, 0.354887855000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.868059800000000, 0.457060190000000, 0.854887855000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.874757190000000, 0.799491750000000, 0.393461650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.874757190000000, 0.799491750000000, 0.893461650000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Y) - [ 3.908836260000000, 0.073270210000000, 0.004205920000000 ] - [ 0.073270210000000, 3.824231110000000, 0.002428290000000 ] - [ -0.304255960000000, -0.175662260000000, 4.368665700000000 ]- # 2 (Y) - [ 3.938662390000000, -0.065931960000000, 0.003425540000000 ] - [ -0.065931960000000, 4.014794060000000, 0.001977740000000 ] - [ -0.363731360000000, -0.210000400000000, 3.491724930000000 ]- # 3 (Y) - [ 3.781928534299379, -0.000000000345829, 0.000000000826072 ] - [ -0.000000000463177, 3.951138835700621, -0.004856578569202 ] - [ 0.000000000231991, 0.351324520401820, 4.368665700000000 ]- # 4 (Y) - [ 3.938662390218701, 0.065931960020672, -0.003425543080709 ] - [ 0.065931960231862, 4.014794059781299, 0.001977734664055 ] - [ 0.363731361350529, -0.210000397660814, 3.491724930000000 ]- # 5 (Y) - [ 4.052859894781299, -0.000000000179064, 0.000000003080709 ] - [ -0.000000000073469, 3.900596555218701, -0.003955474664055 ] - [ -0.000000001350529, 0.420000797660814, 3.491724930000000 ]- # 6 (Y) - [ 3.908836260700621, -0.073270209478149, -0.004205920826072 ] - [ -0.073270209712845, 3.824231109299379, 0.002428288569202 ] - [ 0.304255959768009, -0.175662260401820, 4.368665700000000 ]- # 7 (Te) - [ 5.273224930000000, -0.230426750000000, 0.000000000000000 ] - [ 0.230426750000000, 5.273224930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.685781110000000 ]- # 8 (Te) - [ 4.954722860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.954722860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.938577510000000 ]- # 9 (Te) - [ 5.273224930159801, 0.230426749723215, 0.000000000000000 ] - [ -0.230426750276785, 5.273224929840199, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.685781110000000 ]- # 10 (O) - [ -1.997233720000000, 0.123284810000000, -0.576474250000000 ] - [ 0.054438710000000, -2.273413730000000, -0.484181350000000 ] - [ -0.507760830000000, -0.422281670000000, -2.157563820000000 ]- # 11 (O) - [ -2.016692650000000, 0.221868700000000, 0.599034560000000 ] - [ 0.035922080000000, -2.396468710000000, 0.404858970000000 ] - [ 0.620437630000000, 0.423402450000000, -2.025124140000000 ]- # 12 (O) - [ -2.283939920000000, -0.121545010000000, -0.282802930000000 ] - [ -0.187218940000000, -2.042570760000000, -0.820736310000000 ] - [ -0.199322840000000, -0.826767830000000, -2.132530650000000 ]- # 13 (O) - [ -2.236611762213641, 0.214543864316476, 0.852179958699117 ] - [ 0.148869934854748, -2.089898917786358, 0.165453633159203 ] - [ 0.815663364385100, 0.240765272143770, -2.132530650000000 ]- # 14 (O) - [ -2.413151377235180, 0.192973472766043, 0.051100872689231 ] - [ 0.007026852719765, -2.000009982764820, -0.721208632120266 ] - [ 0.056458463018201, -0.749015973613535, -2.025124140000000 ]- # 15 (O) - [ -2.281325269108868, 0.109581622308345, -0.131076223802864 ] - [ 0.040735522286399, -1.989322180891132, 0.741332020527368 ] - [ -0.111826239065370, 0.650874612474538, -2.157563820000000 ]- # 16 (O) - [ -2.281325269108868, -0.109581622308345, 0.131076223802864 ] - [ -0.040735522286399, -1.989322180891132, 0.741332020527368 ] - [ 0.111826239065370, 0.650874612474538, -2.157563820000000 ]- # 17 (O) - [ -2.189898012764820, -0.135922242679745, -0.650135432689231 ] - [ -0.321868863252774, -2.223263347235180, 0.316349662120266 ] - [ -0.676896093018201, 0.325613523613535, -2.025124140000000 ]- # 18 (O) - [ -1.969214337786358, 0.005512040233756, -0.569377028699117 ] - [ -0.060161889562753, -2.357296342213641, 0.655282676840797 ] - [ -0.616340524385100, 0.586002557856230, -2.132530650000000 ]- # 19 (O) - [ -2.127412185891132, -0.129597282177564, 0.707550473802864 ] - [ -0.198443382582573, -2.143235264108868, -0.257150670527368 ] - [ 0.619587069065371, -0.228592942474538, -2.157563820000000 ]- # 20 (O) - [ -2.413151377235180, -0.192973472766043, -0.051100872689231 ] - [ -0.007026852719765, -2.000009982764820, -0.721208632120266 ] - [ -0.056458463018201, -0.749015973613535, -2.025124140000000 ]- # 21 (O) - [ -1.969214337786358, -0.005512040233756, 0.569377028699117 ] - [ 0.060161889562753, -2.357296342213641, 0.655282676840797 ] - [ 0.616340524385100, 0.586002557856230, -2.132530650000000 ]- # 22 (O) - [ -2.283939920000000, 0.121545010000000, 0.282802930000000 ] - [ 0.187218940000000, -2.042570760000000, -0.820736310000000 ] - [ 0.199322840000000, -0.826767830000000, -2.132530650000000 ]- # 23 (O) - [ -2.189898012764820, 0.135922242679745, 0.650135432689231 ] - 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