# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8860292c-0d4a-418f-947a-ec7d87b30628/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 Lu2TeO6 / P321 (150) / materials id 755515](https://mdr.nims.go.jp/datasets/e57ee7c1-99dd-4ddf-8c8a-40138f1caff5) ## 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: - [ 8.911169390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.455584700000000, 7.717299070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.024871730000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.377518290000000, 0.377518290000000, 0.500000000000000 ] mass: 174.966800 - symbol: Lu # 2 coordinates: [ 0.714089200000000, 0.714089200000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 3 coordinates: [ 0.622481710000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.285910800000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 5 coordinates: [ 0.285910800000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 6 coordinates: [ 0.000000000000000, 0.622481710000000, 0.500000000000000 ] mass: 174.966800 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.997741560000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.002258440000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.123499840000000, 0.205070550000000, 0.284343020000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.235086050000000, 0.459762180000000, 0.778179550000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.457576730000000, 0.585883410000000, 0.216206610000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.128306670000000, 0.542423270000000, 0.216206610000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.540237820000000, 0.775323860000000, 0.778179550000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.794929450000000, 0.918429320000000, 0.284343020000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.876500160000000, 0.081570680000000, 0.715656980000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.224676140000000, 0.764913950000000, 0.778179550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.414116590000000, 0.871693330000000, 0.216206610000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.081570680000000, 0.876500160000000, 0.284343020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.764913950000000, 0.224676140000000, 0.221820450000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.542423270000000, 0.128306670000000, 0.783793390000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.871693330000000, 0.414116590000000, 0.783793390000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.459762180000000, 0.235086050000000, 0.221820450000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.205070550000000, 0.123499840000000, 0.715656980000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.775323860000000, 0.540237820000000, 0.221820450000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.585883410000000, 0.457576730000000, 0.783793390000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.918429320000000, 0.794929450000000, 0.715656980000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.112218717458360, 0.064789506798406, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129579013451399, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199010055128313 ] # c*unit_cell: lattice: - [ 8.911169390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.455584700000000, 7.717299070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.024871730000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.377518290000000, 0.377518290000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.714089200000000, 0.714089200000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 2 - symbol: Lu # 3 coordinates: [ 0.622481710000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 3 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.285910800000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 4 - symbol: Lu # 5 coordinates: [ 0.285910800000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.000000000000000, 0.622481710000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.997741560000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.002258440000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.123499840000000, 0.205070550000000, 0.284343020000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.235086050000000, 0.459762180000000, 0.778179550000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.457576730000000, 0.585883410000000, 0.216206610000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.128306670000000, 0.542423270000000, 0.216206610000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.540237820000000, 0.775323860000000, 0.778179550000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.794929450000000, 0.918429320000000, 0.284343020000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.876500160000000, 0.081570680000000, 0.715656980000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.224676140000000, 0.764913950000000, 0.778179550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.414116590000000, 0.871693330000000, 0.216206610000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.081570680000000, 0.876500160000000, 0.284343020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.764913950000000, 0.224676140000000, 0.221820450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.542423270000000, 0.128306670000000, 0.783793390000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.871693330000000, 0.414116590000000, 0.783793390000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.459762180000000, 0.235086050000000, 0.221820450000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.205070550000000, 0.123499840000000, 0.715656980000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.775323860000000, 0.540237820000000, 0.221820450000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.585883410000000, 0.457576730000000, 0.783793390000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.918429320000000, 0.794929450000000, 0.715656980000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 8.911169390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.455584700000000, 7.717299070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.049743460000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.377518290000000, 0.377518290000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.377518290000000, 0.377518290000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 3 coordinates: [ 0.714089200000000, 0.714089200000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 3 - symbol: Lu # 4 coordinates: [ 0.714089200000000, 0.714089200000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 3 - symbol: Lu # 5 coordinates: [ 0.622481710000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.622481710000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 7 coordinates: [ 0.000000000000000, 0.285910800000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 8 coordinates: [ 0.000000000000000, 0.285910800000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 9 coordinates: [ 0.285910800000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.285910800000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 11 coordinates: [ 0.000000000000000, 0.622481710000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 12 coordinates: [ 0.000000000000000, 0.622481710000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.498870780000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998870780000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.001129220000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501129220000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.123499840000000, 0.205070550000000, 0.142171510000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.123499840000000, 0.205070550000000, 0.642171510000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.235086050000000, 0.459762180000000, 0.389089775000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.235086050000000, 0.459762180000000, 0.889089775000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.457576730000000, 0.585883410000000, 0.108103305000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.457576730000000, 0.585883410000000, 0.608103305000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.128306670000000, 0.542423270000000, 0.108103305000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.128306670000000, 0.542423270000000, 0.608103305000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.540237820000000, 0.775323860000000, 0.389089775000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.540237820000000, 0.775323860000000, 0.889089775000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.794929450000000, 0.918429320000000, 0.142171510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.794929450000000, 0.918429320000000, 0.642171510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.876500160000000, 0.081570680000000, 0.357828490000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.876500160000000, 0.081570680000000, 0.857828490000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.224676140000000, 0.764913950000000, 0.389089775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.224676140000000, 0.764913950000000, 0.889089775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.414116590000000, 0.871693330000000, 0.108103305000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.414116590000000, 0.871693330000000, 0.608103305000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.081570680000000, 0.876500160000000, 0.142171510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.081570680000000, 0.876500160000000, 0.642171510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.764913950000000, 0.224676140000000, 0.110910225000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.764913950000000, 0.224676140000000, 0.610910225000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.542423270000000, 0.128306670000000, 0.391896695000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.542423270000000, 0.128306670000000, 0.891896695000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.871693330000000, 0.414116590000000, 0.391896695000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.871693330000000, 0.414116590000000, 0.891896695000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.459762180000000, 0.235086050000000, 0.110910225000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.459762180000000, 0.235086050000000, 0.610910225000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.205070550000000, 0.123499840000000, 0.357828490000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.205070550000000, 0.123499840000000, 0.857828490000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.775323860000000, 0.540237820000000, 0.110910225000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.775323860000000, 0.540237820000000, 0.610910225000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.585883410000000, 0.457576730000000, 0.391896695000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.585883410000000, 0.457576730000000, 0.891896695000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.918429320000000, 0.794929450000000, 0.357828490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.918429320000000, 0.794929450000000, 0.857828490000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Lu) - [ 3.878806420000000, -0.072682990000000, -0.010260340000000 ] - [ -0.072682990000000, 3.794879330000000, 0.005923810000000 ] - [ -0.315273090000000, 0.182023000000000, 4.248552090000000 ]- # 2 (Lu) - [ 3.905671720000000, 0.039804280000000, -0.011837290000000 ] - [ 0.039804280000000, 3.951633740000000, 0.006834260000000 ] - [ -0.368162270000000, 0.212558580000000, 3.417437230000000 ]- # 3 (Lu) - [ 3.752915786736990, -0.000000000913435, 0.000000000046496 ] - [ -0.000000001092267, 3.920769963263011, -0.011847620093829 ] - [ 0.000000003120873, -0.364046004996982, 4.248552090000000 ]- # 4 (Lu) - [ 3.905671717340651, -0.039804278473225, 0.011837287783349 ] - [ -0.039804278456024, 3.951633742659349, 0.006834263854691 ] - [ 0.368162264845887, 0.212558588450125, 3.417437230000000 ]- # 5 (Lu) - [ 3.974614752659348, -0.000000001584344, 0.000000002216651 ] - [ -0.000000001486408, 3.882690707340651, -0.013668523854691 ] - [ 0.000000005154113, -0.425117168450125, 3.417437230000000 ]- # 6 (Lu) - [ 3.878806418263011, 0.072682991018556, 0.010260339953504 ] - [ 0.072682990987147, 3.794879331736990, 0.005923810093829 ] - [ 0.315273086879127, 0.182023004996982, 4.248552090000000 ]- # 7 (Te) - [ 5.220508490000000, 0.202106520000000, 0.000000000000000 ] - [ -0.202106530000000, 5.220508490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.598306790000000 ]- # 8 (Te) - [ 4.993497350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.993497350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.799268420000000 ]- # 9 (Te) - [ 5.220508494414509, -0.202106527646152, 0.000000000000000 ] - [ 0.202106522353848, 5.220508485585492, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.598306790000000 ]- # 10 (O) - [ -2.004525830000000, -0.127891940000000, -0.581063610000000 ] - [ -0.034968730000000, -2.249713580000000, 0.469126350000000 ] - [ -0.528960100000000, 0.402983600000000, -2.102438410000000 ]- # 11 (O) - [ -2.016475120000000, -0.218362410000000, 0.598793550000000 ] - [ -0.016060060000000, -2.348371860000000, -0.406414250000000 ] - [ 0.623120630000000, -0.415870690000000, -1.988942670000000 ]- # 12 (O) - [ -2.248773430000000, 0.121479290000000, -0.235522530000000 ] - [ 0.166687910000000, -2.042473890000000, 0.790956760000000 ] - [ -0.167245620000000, 0.810327450000000, -2.074260580000000 ]- # 13 (O) - [ -2.218828832848863, -0.183976431283268, 0.802749912661183 ] - [ -0.138767811178468, -2.072418487151138, -0.191509885434652 ] - [ 0.785386966914211, -0.260324769847343, -2.074260580000000 ]- # 14 (O) - [ -2.366905582011181, -0.186261061365745, 0.052568290334003 ] - [ 0.016041288173234, -1.997941397988819, 0.721777551094281 ] - [ 0.048594266840826, 0.747573640027120, -1.988942670000000 ]- # 15 (O) - [ -2.258937381199177, -0.111915847413276, -0.115743532054592 ] - [ -0.018992637746392, -1.995302028800823, -0.737779022683554 ] - [ -0.084513984574008, -0.659584684011735, -2.102438410000000 ]- # 16 (O) - [ -2.258937381344196, 0.111915847413276, 0.115743532054592 ] - [ 0.018992637404776, -1.995302028655804, -0.737779022533574 ] - [ 0.084513985428691, -0.659584684011735, -2.102438410000000 ]- # 17 (O) - [ -2.163889767792213, 0.101169946693502, -0.651361840334003 ] - [ 0.303472296433444, -2.200957212207787, -0.315363301094281 ] - [ -0.671714896840826, -0.331702950027120, -1.988942670000000 ]- # 18 (O) - [ -1.969268717107202, -0.005315788971245, -0.567227382661183 ] - [ 0.039892831418330, -2.321978602892798, -0.599446874565348 ] - [ -0.618141346914211, -0.550002680152656, -2.074260580000000 ]- # 19 (O) - [ -2.117895903710516, 0.100422972662893, 0.696807142054592 ] - [ 0.193346182466658, -2.136343506289484, 0.268652672683553 ] - [ 0.613474084574008, 0.256601084011735, -2.102438410000000 ]- # 20 (O) - [ -2.366905582252536, 0.186261061365745, -0.052568290334003 ] - [ -0.016041288651334, -1.997941397747464, 0.721777551026164 ] - [ -0.048594267809524, 0.747573640027120, -1.988942670000000 ]- # 21 (O) - [ -1.969268717114090, 0.005315788971245, 0.567227382661183 ] - [ -0.039892830961292, -2.321978602885910, -0.599446873830340 ] - [ 0.618141347626899, -0.550002680152656, -2.074260580000000 ]- # 22 (O) - [ -2.248773429842588, -0.121479290000000, 0.235522530000000 ] - [ -0.166687910267321, -2.042473890157412, 0.790956760305188 ] - [ 0.167245618949986, 0.810327450000000, -2.074260580000000 ]- # 23 (O) - [ -2.163889767661118, -0.101169946693502, 0.651361840334003 ] - 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