# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56058f6b-92b7-451c-96f8-8eec32411b58/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 Sc2TeO6 / P321 (150) / materials id 557773](https://mdr.nims.go.jp/datasets/499d37f8-dea3-44dd-9d71-9849670f8782) ## 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: - [ 8.757159789999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.378579900000000, 7.583922840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.812262740000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.292797350000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.628479880000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 3 coordinates: [ 0.292797350000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.371520120000000, 0.371520120000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 5 coordinates: [ 0.628479880000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.707202650000000, 0.707202650000000, 0.500000000000000 ] mass: 44.955912 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498424710000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501575290000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.910197110000000, 0.788803300000000, 0.220264080000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.419755160000000, 0.876969930000000, 0.726552990000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.231991180000000, 0.454715490000000, 0.277064200000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.777275690000000, 0.545284510000000, 0.722935800000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.222724310000000, 0.768008820000000, 0.277064200000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.545284510000000, 0.777275690000000, 0.277064200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.457214770000000, 0.580244840000000, 0.726552990000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.542785230000000, 0.123030070000000, 0.273447010000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.876969930000000, 0.419755160000000, 0.273447010000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.580244840000000, 0.457214770000000, 0.273447010000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.768008820000000, 0.222724310000000, 0.722935800000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.878606200000000, 0.089802890000000, 0.220264080000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.211196700000000, 0.121393800000000, 0.220264080000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.788803300000000, 0.910197110000000, 0.779735920000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.089802890000000, 0.878606200000000, 0.779735920000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.121393800000000, 0.211196700000000, 0.779735920000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.123030070000000, 0.542785230000000, 0.726552990000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.454715490000000, 0.231991180000000, 0.722935800000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.114192275118917, 0.065928940881862, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131857881613152, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207802452615046 ] # c*unit_cell: lattice: - [ 8.757159789999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.378579900000000, 7.583922840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.812262740000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.292797350000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.628479880000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.292797350000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.371520120000000, 0.371520120000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.628479880000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.707202650000000, 0.707202650000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498424710000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501575290000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.910197110000000, 0.788803300000000, 0.220264080000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.419755160000000, 0.876969930000000, 0.726552990000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.231991180000000, 0.454715490000000, 0.277064200000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.777275690000000, 0.545284510000000, 0.722935800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.222724310000000, 0.768008820000000, 0.277064200000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.545284510000000, 0.777275690000000, 0.277064200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.457214770000000, 0.580244840000000, 0.726552990000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.542785230000000, 0.123030070000000, 0.273447010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.876969930000000, 0.419755160000000, 0.273447010000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.580244840000000, 0.457214770000000, 0.273447010000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.768008820000000, 0.222724310000000, 0.722935800000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.878606200000000, 0.089802890000000, 0.220264080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.211196700000000, 0.121393800000000, 0.220264080000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.788803300000000, 0.910197110000000, 0.779735920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.089802890000000, 0.878606200000000, 0.779735920000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.121393800000000, 0.211196700000000, 0.779735920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.123030070000000, 0.542785230000000, 0.726552990000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.454715490000000, 0.231991180000000, 0.722935800000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 8.757159789999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.378579900000000, 7.583922840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.624525480000001 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.292797350000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.292797350000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.628479880000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.000000000000000, 0.628479880000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 5 coordinates: [ 0.292797350000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.292797350000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 7 coordinates: [ 0.371520120000000, 0.371520120000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.371520120000000, 0.371520120000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 9 coordinates: [ 0.628479880000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 10 coordinates: [ 0.628479880000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 11 coordinates: [ 0.707202650000000, 0.707202650000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 11 - symbol: Sc # 12 coordinates: [ 0.707202650000000, 0.707202650000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249212355000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749212355000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250787645000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750787645000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.910197110000000, 0.788803300000000, 0.110132040000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.910197110000000, 0.788803300000000, 0.610132040000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.419755160000000, 0.876969930000000, 0.363276495000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.419755160000000, 0.876969930000000, 0.863276495000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.231991180000000, 0.454715490000000, 0.138532100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.231991180000000, 0.454715490000000, 0.638532100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.777275690000000, 0.545284510000000, 0.361467900000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.777275690000000, 0.545284510000000, 0.861467900000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.222724310000000, 0.768008820000000, 0.138532100000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.222724310000000, 0.768008820000000, 0.638532100000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.545284510000000, 0.777275690000000, 0.138532100000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.545284510000000, 0.777275690000000, 0.638532100000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.457214770000000, 0.580244840000000, 0.363276495000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.457214770000000, 0.580244840000000, 0.863276495000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.542785230000000, 0.123030070000000, 0.136723505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.542785230000000, 0.123030070000000, 0.636723505000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.876969930000000, 0.419755160000000, 0.136723505000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.876969930000000, 0.419755160000000, 0.636723505000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.580244840000000, 0.457214770000000, 0.136723505000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.580244840000000, 0.457214770000000, 0.636723505000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.768008820000000, 0.222724310000000, 0.361467900000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.768008820000000, 0.222724310000000, 0.861467900000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.878606200000000, 0.089802890000000, 0.110132040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.878606200000000, 0.089802890000000, 0.610132040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.211196700000000, 0.121393800000000, 0.110132040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.211196700000000, 0.121393800000000, 0.610132040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.788803300000000, 0.910197110000000, 0.389867960000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.788803300000000, 0.910197110000000, 0.889867960000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.089802890000000, 0.878606200000000, 0.389867960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.089802890000000, 0.878606200000000, 0.889867960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.121393800000000, 0.211196700000000, 0.389867960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.121393800000000, 0.211196700000000, 0.889867960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.123030070000000, 0.542785230000000, 0.363276495000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.123030070000000, 0.542785230000000, 0.863276495000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.454715490000000, 0.231991180000000, 0.361467900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.454715490000000, 0.231991180000000, 0.861467900000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Sc) - [ 4.115867250000000, -0.007148200000000, -0.018875380000000 ] - [ -0.007148200000000, 4.124121280000000, -0.010897710000000 ] - [ 0.497035290000000, 0.286963460000000, 3.681603560000000 ]- # 2 (Sc) - [ 4.075341830000000, 0.047663350000000, -0.046638210000000 ] - [ 0.047663350000000, 4.020304940000000, -0.026926580000000 ] - [ 0.336069880000000, 0.194030040000000, 4.475407840000000 ]- # 3 (Sc) - [ 4.128248295291331, 0.000000000157079, -0.000000003688392 ] - [ 0.000000000179322, 4.111740234708669, 0.021795413586630 ] - [ 0.000000001704549, -0.573926917703015, 3.681603560000000 ]- # 4 (Sc) - [ 4.075341834429469, -0.047663347403181, 0.046638207280752 ] - [ -0.047663347482108, 4.020304935570531, -0.026926584648380 ] - [ -0.336069883998757, 0.194030033517084, 4.475407840000000 ]- # 5 (Sc) - [ 3.992786490570531, -0.000000002483196, 0.000000002719248 ] - [ -0.000000002631515, 4.102860279429469, 0.053853164648380 ] - [ 0.000000003998757, -0.388060073517084, 4.475407840000000 ]- # 6 (Sc) - [ 4.115867249708669, 0.007148199825881, 0.018875383688392 ] - [ 0.007148199837718, 4.124121280291332, -0.010897703586630 ] - [ -0.497035291704549, 0.286963457703015, 3.681603560000000 ]- # 7 (Te) - [ 5.404343510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.404343510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.923341870000000 ]- # 8 (Te) - [ 5.584957280000000, -0.305845760000000, 0.000000000000000 ] - [ 0.305845760000000, 5.584957280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.761073160000000 ]- # 9 (Te) - [ 5.584957280008831, 0.305845759984705, 0.000000000000000 ] - [ -0.305845760015295, 5.584957279991170, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.761073160000000 ]- # 10 (O) - [ -2.207984870000000, 0.083454560000000, 0.768026840000000 ] - [ 0.000438700000000, -2.325712700000000, 0.482504290000000 ] - [ 0.728491160000000, 0.425678520000000, -2.209861660000000 ]- # 11 (O) - [ -2.157454490000000, -0.106163710000000, -0.749212210000000 ] - [ -0.040515490000000, -2.390729760000000, -0.640949000000000 ] - [ -0.814014630000000, -0.594516050000000, -2.208118240000000 ]- # 12 (O) - [ -2.204854630000000, -0.246691740000000, 0.749913320000000 ] - [ -0.045157910000000, -2.405833890000000, -0.358548580000000 ] - [ 0.762899150000000, -0.408085440000000, -2.068107160000000 ]- # 13 (O) - [ -2.204854630325282, 0.246691740000000, -0.749913320000000 ] - [ 0.045157910265007, -2.405833889674717, -0.358548580988820 ] - [ -0.762899149461907, -0.408085440000000, -2.068107160000000 ]- # 14 (O) - [ -2.229214469371422, 0.059222069791356, -0.685468839070463 ] - [ 0.260755900012520, -2.381474050628577, -0.470169696229904 ] - [ -0.734861932665270, -0.456647323919041, -2.068107160000000 ]- # 15 (O) - [ -2.481963680429273, -0.114831074648684, -0.064444480929537 ] - [ 0.086702755095102, -2.128724839570726, 0.828718276229904 ] - [ -0.028037217334730, 0.864732763919041, -2.068107160000000 ]- # 16 (O) - [ -2.268896985752382, 0.104856844935093, -0.180472010872669 ] - [ 0.170505064962864, -2.279287264247618, 0.969311306588131 ] - [ -0.107858687935495, 1.002215373679797, -2.208118240000000 ]- # 17 (O) - [ -2.157454490139985, 0.106163710000000, 0.749212210000000 ] - [ 0.040515490307592, -2.390729759860015, -0.640948999012105 ] - [ 0.814014630783916, -0.594516050000000, -2.208118240000000 ]- # 18 (O) - [ -2.268896985614120, -0.104856844935093, 0.180472010872669 ] - [ -0.170505064949164, -2.279287264385880, 0.969311306826097 ] - [ 0.107858686613995, 1.002215373679797, -2.208118240000000 ]- # 19 (O) - [ -2.395924899310817, 0.097165464754717, -0.929684220872669 ] - [ 0.031517244740417, -2.152259350689183, -0.328362307813993 ] - [ -0.921873317397911, -0.407699323679797, -2.208118240000000 ]- # 20 (O) - [ -2.481963680580687, 0.114831074648684, 0.064444480929537 ] - [ -0.086702755560875, -2.128724839419312, 0.828718276314879 ] - [ 0.028037216194511, 0.864732763919041, -2.068107160000000 ]- # 21 (O) - [ -2.332607589739076, 0.071512260841238, 0.033847551963474 ] - [ -0.011503599332975, -2.201089980260924, -0.906382899228147 ] - [ 0.004402832733916, -0.843731110974263, -2.209861660000000 ]- # 22 (O) - [ -2.259953895343021, -0.030443030724268, -0.801874391963474 ] - [ -0.113458890887096, -2.273743674656979, 0.423878609228147 ] - [ -0.732893992733916, 0.418052590974263, -2.209861660000000 ]- # 23 (O) - [ -2.332607589644782, -0.071512260841239, -0.033847551963474 ] - 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