# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28589700-dca5-4d46-8d09-4cbe29b5bdf9/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 La3Ga5SnO14 / P321 (150) / materials id 6788](https://mdr.nims.go.jp/datasets/ecc1c280-4d72-4732-a456-7458fcc94bbb) ## 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: - [ 8.237177389999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.118588690000000, 7.133604870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.166536330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.772360530000000, 0.920105010000000, 0.242893150000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.147744480000000, 0.227639470000000, 0.242893150000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.079894990000000, 0.852255520000000, 0.242893150000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.227639470000000, 0.147744480000000, 0.757106850000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.852255520000000, 0.079894990000000, 0.757106850000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.920105010000000, 0.772360530000000, 0.757106850000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.541768300000000, 0.687421040000000, 0.698801750000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.145652730000000, 0.458231700000000, 0.698801750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.312578960000000, 0.854347270000000, 0.698801750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179499420000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.820500580000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.687421040000000, 0.541768300000000, 0.301198250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.854347270000000, 0.312578960000000, 0.301198250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.458231700000000, 0.145652730000000, 0.301198250000000 ] mass: 15.999400 - symbol: Ga # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470022510000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529977490000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.757007240000000, 0.757007240000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.242992760000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.242992760000000, 0.500000000000000 ] mass: 69.723000 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: La # 21 coordinates: [ 0.428815950000000, 0.428815950000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.571184050000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.000000000000000, 0.571184050000000, 0.000000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.121400809118668, 0.070090789790688, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.140181579751557, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193553269758968 ] # c*unit_cell: lattice: - [ 8.237177389999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.118588690000000, 7.133604870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.166536330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.772360530000000, 0.920105010000000, 0.242893150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.147744480000000, 0.227639470000000, 0.242893150000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.079894990000000, 0.852255520000000, 0.242893150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.227639470000000, 0.147744480000000, 0.757106850000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.852255520000000, 0.079894990000000, 0.757106850000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.920105010000000, 0.772360530000000, 0.757106850000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.541768300000000, 0.687421040000000, 0.698801750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.145652730000000, 0.458231700000000, 0.698801750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.312578960000000, 0.854347270000000, 0.698801750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179499420000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.820500580000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.687421040000000, 0.541768300000000, 0.301198250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.854347270000000, 0.312578960000000, 0.301198250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.458231700000000, 0.145652730000000, 0.301198250000000 ] mass: 15.999400 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470022510000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529977490000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.757007240000000, 0.757007240000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.242992760000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.242992760000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 20 - symbol: La # 21 coordinates: [ 0.428815950000000, 0.428815950000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.571184050000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.000000000000000, 0.571184050000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 23supercell: lattice: - [ 8.237177389999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.118588690000000, 7.133604870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.333072659999999 ] # c points: - symbol: O # 1 coordinates: [ 0.772360530000000, 0.920105010000000, 0.121446575000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.772360530000000, 0.920105010000000, 0.621446575000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.147744480000000, 0.227639470000000, 0.121446575000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.147744480000000, 0.227639470000000, 0.621446575000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.079894990000000, 0.852255520000000, 0.121446575000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.079894990000000, 0.852255520000000, 0.621446575000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.227639470000000, 0.147744480000000, 0.378553425000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.227639470000000, 0.147744480000000, 0.878553425000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.852255520000000, 0.079894990000000, 0.378553425000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.852255520000000, 0.079894990000000, 0.878553425000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.920105010000000, 0.772360530000000, 0.378553425000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.920105010000000, 0.772360530000000, 0.878553425000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.541768300000000, 0.687421040000000, 0.349400875000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.541768300000000, 0.687421040000000, 0.849400875000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.145652730000000, 0.458231700000000, 0.349400875000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.145652730000000, 0.458231700000000, 0.849400875000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.312578960000000, 0.854347270000000, 0.349400875000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.312578960000000, 0.854347270000000, 0.849400875000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089749710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589749710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.410250290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.910250290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.687421040000000, 0.541768300000000, 0.150599125000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.687421040000000, 0.541768300000000, 0.650599125000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.854347270000000, 0.312578960000000, 0.150599125000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.854347270000000, 0.312578960000000, 0.650599125000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.458231700000000, 0.145652730000000, 0.150599125000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.458231700000000, 0.145652730000000, 0.650599125000000 ] mass: 15.999400 reduced_to: 27 - symbol: Ga # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.235011255000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.735011255000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.264988745000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764988745000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 33 coordinates: [ 0.757007240000000, 0.757007240000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.757007240000000, 0.757007240000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.242992760000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.242992760000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 37 coordinates: [ 0.000000000000000, 0.242992760000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.000000000000000, 0.242992760000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 39 - symbol: La # 41 coordinates: [ 0.428815950000000, 0.428815950000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 42 coordinates: [ 0.428815950000000, 0.428815950000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.571184050000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.571184050000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 45 coordinates: [ 0.000000000000000, 0.571184050000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.000000000000000, 0.571184050000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 45born_effective_charge:- # 1 (O) - [ -2.406932640000000, 0.069965790000000, -0.208267360000000 ] - [ 0.087732850000000, -1.914373810000000, 0.522397790000000 ] - [ -0.265710020000000, 0.437875790000000, -2.265343950000000 ]- # 2 (O) - [ -2.105799031694840, -0.261592419350401, 0.556543436563456 ] - [ -0.243825360257658, -2.215507418305160, -0.080834070646027 ] - [ 0.512066568280891, 0.011173732457519, -2.265343950000000 ]- # 3 (O) - [ -1.969228003323840, 0.164976040060809, -0.348276076563456 ] - [ 0.182743099586243, -2.352078446676160, -0.441563719353973 ] - [ -0.246356548280891, -0.449049522457519, -2.265343950000000 ]- # 4 (O) - [ -1.969228003555106, -0.164976040060809, 0.348276076563456 ] - [ -0.182743100122929, -2.352078446444894, -0.441563719842192 ] - [ 0.246356547651406, -0.449049522457519, -2.265343950000000 ]- # 5 (O) - [ -2.406932640098079, -0.069965790000000, 0.208267360000000 ] - [ -0.087732849309523, -1.914373809901921, 0.522397789708047 ] - [ 0.265710020613821, 0.437875790000000, -2.265343950000000 ]- # 6 (O) - [ -2.105799031328135, 0.261592419350401, -0.556543436563456 ] - [ 0.243825360103866, -2.215507418671864, -0.080834069865856 ] - [ -0.512066568265227, 0.011173732457519, -2.265343950000000 ]- # 7 (O) - [ -2.358480890000000, -0.132598650000000, 0.040927010000000 ] - [ -0.063558610000000, -2.059050710000000, 0.406779940000000 ] - [ 0.060211960000000, 0.408556620000000, -2.135285560000000 ]- # 8 (O) - [ -2.048969669866048, -0.115137776006874, 0.331818256557031 ] - [ -0.046097736415203, -2.368561930133953, -0.238833800633787 ] - [ 0.323714432026604, -0.256423396685509, -2.135285560000000 ]- # 9 (O) - [ -2.218846840206538, 0.144176366182189, -0.372745266557030 ] - [ 0.213216406391413, -2.198684759793462, -0.167946139366213 ] - [ -0.383926392026604, -0.152133223314491, -2.135285560000000 ]- # 10 (O) - [ -2.150225110000000, -0.061539660000000, 0.000000000000000 ] - [ 0.061539650000000, -2.150225110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.312716650000000 ]- # 11 (O) - [ -2.150225105609317, 0.061539652395114, 0.000000000000000 ] - [ -0.061539657604887, -2.150225114390683, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.312716650000000 ]- # 12 (O) - [ -2.048969669704646, 0.115137776006874, -0.331818256557031 ] - [ 0.046097735967194, -2.368561930295354, -0.238833800168639 ] - [ -0.323714432386063, -0.256423396685509, -2.135285560000000 ]- # 13 (O) - [ -2.358480889814121, 0.132598650000000, -0.040927010000000 ] - [ 0.063558610419746, -2.059050710185879, 0.406779940057372 ] - [ -0.060211959427279, 0.408556620000000, -2.135285560000000 ]- # 14 (O) - [ -2.218846840408647, -0.144176366182189, 0.372745266557030 ] - [ -0.213216406363150, -2.198684759591353, -0.167946139888733 ] - [ 0.383926391813342, -0.152133223314491, -2.135285560000000 ]- # 15 (Ga) - [ 2.474755520000000, -0.106453090000000, 0.000000000000000 ] - [ 0.106453090000000, 2.474755520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.930291390000000 ]- # 16 (Ga) - [ 2.474755520104752, 0.106453089818564, 0.000000000000000 ] - [ -0.106453090181436, 2.474755519895248, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.930291390000000 ]- # 17 (Ga) - [ 2.855290360000000, 0.136623170000000, -0.176459200000000 ] - [ 0.136623170000000, 3.013049210000001, 0.101878770000000 ] - [ 0.013612960000000, -0.007859440000000, 3.256889020000000 ]- # 18 (Ga) - [ 3.091928633465560, 0.000000001151722, -0.000000002754654 ] - [ 0.000000000620097, 2.776410936534440, -0.203757534981437 ] - [ -0.000000005287238, 0.015718889176847, 3.256889020000000 ]- # 19 (Ga) - [ 2.855290361534441, -0.136623170686008, 0.176459202754654 ] - [ -0.136623171085811, 3.013049208465560, 0.101878764981437 ] - [ -0.013612954712762, -0.007859449176847, 3.256889020000000 ]- # 20 (Sn) - [ 3.771686920000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.771686920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.996955010000000 ]- # 21 (La) - [ 4.250162270000000, 0.140163470000000, 0.137504290000000 ] - [ 0.140163470000000, 4.412009100000000, -0.079388140000000 ] - [ 0.055518080000000, -0.032053380000000, 3.800335180000000 ]- # 22 (La) - [ 4.492932518202578, -0.000000001576309, 0.000000000865432 ] - [ -0.000000002121710, 4.169238851797422, 0.158776278308272 ] - [ 0.000000001411164, 0.064106757633619, 3.800335180000000 ]- # 23 (La) - [ 4.250162266797422, -0.140163467945910, -0.137504290865432 ] - [ -0.140163468356072, 4.412009103202578, -0.079388138308272 ] - [ -0.055518081411164, -0.032053377633619, 3.800335180000000 ]dielectric_constant: - [ 4.089723870000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.089723870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.162523140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1240471000000000, 0.0152412000000000, -0.0005503200000000 ] - [ -0.0006280400000000, 0.0000731600000000, 0.0002220700000000 ] - [ 0.0071201700000000, 0.0148236400000000, -0.0000719800000000 ] - [ -0.0001249900000000, 0.0003339700000000, 0.0001171800000000 ] - [ 0.0235274100000000, -0.0054624700000000, 0.0005576900000000 ] - [ 0.0009556400000000, 0.0002850700000000, 0.0005123300000000 ] - [ 0.0007913000000000, 0.0012861500000000, 0.0016866200000000 ] - [ 0.0013685600000000, 0.0011357100000000, -0.0021127000000000 ] - [ -0.0040418900000000, 0.0001207100000000, 0.0003265400000000 ] - [ -0.0097003200000000, -0.0008125500000000, 0.0022075800000000 ] - [ 0.0014098500000000, -0.0017436500000000, 0.0054298200000000 ] - [ 0.0012629800000000, -0.0033410400000000, -0.0057005500000000 ] - [ 0.0006522000000000, 0.0046640100000000, -0.0055761700000000 ] - [ -0.0014239600000000, 0.0022156600000000, 0.0018589000000000 ] - [ 0.0002511000000000, 0.0013909900000000, -0.0001554000000000 ] - [ 0.0004373100000000, 0.0007852300000000, -0.0004280900000000 ] - [ 0.0028747300000000, -0.0001685300000000, 0.0005839600000000 ] - [ 0.0052621300000000, 0.0042232500000000, 0.0047989000000000 ] - [ 0.0078855600000000, 0.0073523000000000, -0.0006243300000000 ] - [ 0.0003825500000000, 0.0002110700000000, 0.0007091000000000 ] - [ 0.0000456100000000, -0.0006629800000000, -0.0001825200000000 ] - 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