# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c53a46cc-e2ee-4631-ad0a-c637a48002d9/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 PrGaO3 / Pnma (62) / materials id 4535](https://mdr.nims.go.jp/datasets/61c8901b-ad90-401b-9ab9-bd33b49afba4) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.519680050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.737813530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.449826360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.287108320000000, 0.456958780000000, 0.713973520000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.212891680000000, 0.543041220000000, 0.213973520000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.787108320000000, 0.043041220000000, 0.786026480000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.712891680000000, 0.956958780000000, 0.286026480000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.712891680000000, 0.543041220000000, 0.286026480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.787108320000000, 0.456958780000000, 0.786026480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.212891680000000, 0.956958780000000, 0.213973520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.287108320000000, 0.043041220000000, 0.713973520000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.483297630000000, 0.250000000000000, 0.079523450000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.016702370000000, 0.750000000000000, 0.579523450000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.983297630000000, 0.250000000000000, 0.420476550000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.516702370000000, 0.750000000000000, 0.920476550000000 ] mass: 15.999400 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Pr # 17 coordinates: [ 0.956780340000000, 0.750000000000000, 0.010686050000000 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.543219660000000, 0.250000000000000, 0.510686050000000 ] mass: 140.907650 - symbol: Pr # 19 coordinates: [ 0.456780340000000, 0.750000000000000, 0.489313950000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.043219660000000, 0.250000000000000, 0.989313950000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.181169921252954, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129235474093933, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183492084690933 ] # c*unit_cell: lattice: - [ 5.519680050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.737813530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.449826360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.287108320000000, 0.456958780000000, 0.713973520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.212891680000000, 0.543041220000000, 0.213973520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.787108320000000, 0.043041220000000, 0.786026480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.712891680000000, 0.956958780000000, 0.286026480000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.712891680000000, 0.543041220000000, 0.286026480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.787108320000000, 0.456958780000000, 0.786026480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.212891680000000, 0.956958780000000, 0.213973520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.287108320000000, 0.043041220000000, 0.713973520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.483297630000000, 0.250000000000000, 0.079523450000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.016702370000000, 0.750000000000000, 0.579523450000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.983297630000000, 0.250000000000000, 0.420476550000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.516702370000000, 0.750000000000000, 0.920476550000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: Pr # 17 coordinates: [ 0.956780340000000, 0.750000000000000, 0.010686050000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.543219660000000, 0.250000000000000, 0.510686050000000 ] mass: 140.907650 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.456780340000000, 0.750000000000000, 0.489313950000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.043219660000000, 0.250000000000000, 0.989313950000000 ] mass: 140.907650 reduced_to: 20supercell: lattice: - [ 11.039360100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.737813530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.899652720000001 ] # c points: - symbol: O # 1 coordinates: [ 0.143554160000000, 0.456958780000000, 0.356986760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.643554160000000, 0.456958780000000, 0.356986760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.143554160000000, 0.456958780000000, 0.856986760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.643554160000000, 0.456958780000000, 0.856986760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.106445840000000, 0.543041220000000, 0.106986760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.606445840000000, 0.543041220000000, 0.106986760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.106445840000000, 0.543041220000000, 0.606986760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.606445840000000, 0.543041220000000, 0.606986760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.393554160000000, 0.043041220000000, 0.393013240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.893554160000000, 0.043041220000000, 0.393013240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.393554160000000, 0.043041220000000, 0.893013240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.893554160000000, 0.043041220000000, 0.893013240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.356445840000000, 0.956958780000000, 0.143013240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.856445840000000, 0.956958780000000, 0.143013240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.356445840000000, 0.956958780000000, 0.643013240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.856445840000000, 0.956958780000000, 0.643013240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.356445840000000, 0.543041220000000, 0.143013240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.856445840000000, 0.543041220000000, 0.143013240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.356445840000000, 0.543041220000000, 0.643013240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.856445840000000, 0.543041220000000, 0.643013240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.393554160000000, 0.456958780000000, 0.393013240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.893554160000000, 0.456958780000000, 0.393013240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.393554160000000, 0.456958780000000, 0.893013240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.893554160000000, 0.456958780000000, 0.893013240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.106445840000000, 0.956958780000000, 0.106986760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.606445840000000, 0.956958780000000, 0.106986760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.106445840000000, 0.956958780000000, 0.606986760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.606445840000000, 0.956958780000000, 0.606986760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.143554160000000, 0.043041220000000, 0.356986760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.643554160000000, 0.043041220000000, 0.356986760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.143554160000000, 0.043041220000000, 0.856986760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.643554160000000, 0.043041220000000, 0.856986760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.241648815000000, 0.250000000000000, 0.039761725000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.741648815000000, 0.250000000000000, 0.039761725000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.241648815000000, 0.250000000000000, 0.539761725000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.741648815000000, 0.250000000000000, 0.539761725000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.008351185000000, 0.750000000000000, 0.289761725000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.508351185000000, 0.750000000000000, 0.289761725000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.008351185000000, 0.750000000000000, 0.789761725000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.508351185000000, 0.750000000000000, 0.789761725000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.491648815000000, 0.250000000000000, 0.210238275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.991648815000000, 0.250000000000000, 0.210238275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.491648815000000, 0.250000000000000, 0.710238275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.991648815000000, 0.250000000000000, 0.710238275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.258351185000000, 0.750000000000000, 0.460238275000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.758351185000000, 0.750000000000000, 0.460238275000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.258351185000000, 0.750000000000000, 0.960238275000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.758351185000000, 0.750000000000000, 0.960238275000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Pr # 65 coordinates: [ 0.478390170000000, 0.750000000000000, 0.005343025000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 66 coordinates: [ 0.978390170000000, 0.750000000000000, 0.005343025000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 67 coordinates: [ 0.478390170000000, 0.750000000000000, 0.505343025000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 68 coordinates: [ 0.978390170000000, 0.750000000000000, 0.505343025000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 69 coordinates: [ 0.271609830000000, 0.250000000000000, 0.255343025000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 70 coordinates: [ 0.771609830000000, 0.250000000000000, 0.255343025000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 71 coordinates: [ 0.271609830000000, 0.250000000000000, 0.755343025000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 72 coordinates: [ 0.771609830000000, 0.250000000000000, 0.755343025000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 73 coordinates: [ 0.228390170000000, 0.750000000000000, 0.244656975000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.728390170000000, 0.750000000000000, 0.244656975000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.228390170000000, 0.750000000000000, 0.744656975000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.728390170000000, 0.750000000000000, 0.744656975000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.021609830000000, 0.250000000000000, 0.494656975000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.521609830000000, 0.250000000000000, 0.494656975000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.021609830000000, 0.250000000000000, 0.994656975000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.521609830000000, 0.250000000000000, 0.994656975000000 ] mass: 140.907650 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.593661850000000, 0.067839490000000, -0.160604020000000 ] - [ 0.111695930000000, -2.295497880000000, 0.084809290000000 ] - [ -0.134565350000000, 0.119747700000000, -2.530485020000000 ]- # 2 (O) - [ -2.593661850000000, 0.067839490000000, 0.160604020000000 ] - [ 0.111695930000000, -2.295497880000000, -0.084809290000000 ] - [ 0.134565350000000, -0.119747700000000, -2.530485020000000 ]- # 3 (O) - [ -2.593661850000000, -0.067839490000000, 0.160604020000000 ] - [ -0.111695930000000, -2.295497880000000, 0.084809290000000 ] - [ 0.134565350000000, 0.119747700000000, -2.530485020000000 ]- # 4 (O) - [ -2.593661850000000, -0.067839490000000, -0.160604020000000 ] - [ -0.111695930000000, -2.295497880000000, -0.084809290000000 ] - [ -0.134565350000000, -0.119747700000000, -2.530485020000000 ]- # 5 (O) - [ -2.593661850000000, 0.067839490000000, -0.160604020000000 ] - [ 0.111695930000000, -2.295497880000000, 0.084809290000000 ] - [ -0.134565350000000, 0.119747700000000, -2.530485020000000 ]- # 6 (O) - [ -2.593661850000000, 0.067839490000000, 0.160604020000000 ] - [ 0.111695930000000, -2.295497880000000, -0.084809290000000 ] - [ 0.134565350000000, -0.119747700000000, -2.530485020000000 ]- # 7 (O) - [ -2.593661850000000, -0.067839490000000, 0.160604020000000 ] - [ -0.111695930000000, -2.295497880000000, 0.084809290000000 ] - [ 0.134565350000000, 0.119747700000000, -2.530485020000000 ]- # 8 (O) - [ -2.593661850000000, -0.067839490000000, -0.160604020000000 ] - [ -0.111695930000000, -2.295497880000000, -0.084809290000000 ] - [ -0.134565350000000, -0.119747700000000, -2.530485020000000 ]- # 9 (O) - [ -2.221902220000000, 0.000000000000000, -0.218238310000000 ] - [ 0.000000000000000, -2.663870040000000, 0.000000000000000 ] - [ -0.271579300000000, 0.000000000000000, -2.544194110000000 ]- # 10 (O) - [ -2.221902220000000, 0.000000000000000, 0.218238310000000 ] - [ 0.000000000000000, -2.663870040000000, 0.000000000000000 ] - [ 0.271579300000000, 0.000000000000000, -2.544194110000000 ]- # 11 (O) - [ -2.221902220000000, 0.000000000000000, 0.218238310000000 ] - [ 0.000000000000000, -2.663870040000000, 0.000000000000000 ] - [ 0.271579300000000, 0.000000000000000, -2.544194110000000 ]- # 12 (O) - [ -2.221902220000000, 0.000000000000000, -0.218238310000000 ] - [ 0.000000000000000, -2.663870040000000, 0.000000000000000 ] - [ -0.271579300000000, 0.000000000000000, -2.544194110000000 ]- # 13 (Ga) - [ 3.318607340000000, 0.104878290000000, 0.111994740000000 ] - [ 0.011832660000000, 3.359201170000000, -0.116288580000000 ] - [ 0.082069260000000, -0.052525480000000, 3.321513930000000 ]- # 14 (Ga) - [ 3.318607340000000, 0.104878290000000, -0.111994740000000 ] - [ 0.011832660000000, 3.359201170000000, 0.116288580000000 ] - [ -0.082069260000000, 0.052525480000000, 3.321513930000000 ]- # 15 (Ga) - [ 3.318607340000000, -0.104878290000000, -0.111994740000000 ] - [ -0.011832660000000, 3.359201170000000, -0.116288580000000 ] - [ -0.082069260000000, -0.052525480000000, 3.321513930000000 ]- # 16 (Ga) - [ 3.318607340000000, -0.104878290000000, 0.111994740000000 ] - [ -0.011832660000000, 3.359201170000000, 0.116288580000000 ] - [ 0.082069260000000, 0.052525480000000, 3.321513930000000 ]- # 17 (Pr) - [ 4.090618580000000, 0.000000000000000, 0.054119380000000 ] - [ 0.000000000000000, 3.895664630000000, 0.000000000000000 ] - [ 0.250631250000000, 0.000000000000000, 4.283650210000000 ]- # 18 (Pr) - [ 4.090618580000000, 0.000000000000000, -0.054119380000000 ] - [ 0.000000000000000, 3.895664630000000, 0.000000000000000 ] - [ -0.250631250000000, 0.000000000000000, 4.283650210000000 ]- # 19 (Pr) - [ 4.090618580000000, 0.000000000000000, -0.054119380000000 ] - [ 0.000000000000000, 3.895664630000000, 0.000000000000000 ] - [ -0.250631250000000, 0.000000000000000, 4.283650210000000 ]- # 20 (Pr) - [ 4.090618580000000, 0.000000000000000, 0.054119380000000 ] - [ 0.000000000000000, 3.895664630000000, 0.000000000000000 ] - [ 0.250631250000000, 0.000000000000000, 4.283650210000000 ]dielectric_constant: - 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