# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0dbcb10f-d564-4f67-9ebe-8fb196931439/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 La3U(ClO2)3 / P6_3/m (176) / materials id 554303](https://mdr.nims.go.jp/datasets/391ba2f6-150b-4fcf-b381-570d20e8b586) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.440712420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.720356200000000, 8.175896789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.577804990000000 ] # c points: - symbol: La # 1 coordinates: [ 0.091335320000000, 0.687024460000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.312975540000000, 0.404310860000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.687024460000000, 0.595689140000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.404310860000000, 0.091335320000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.908664680000000, 0.312975540000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.595689140000000, 0.908664680000000, 0.750000000000000 ] mass: 138.905470 - symbol: U # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 238.028910 - symbol: U # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 238.028910 - symbol: Cl # 9 coordinates: [ 0.808969550000000, 0.750111090000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.249888910000000, 0.058858450000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.941141550000000, 0.191030450000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.191030450000000, 0.249888910000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.750111090000000, 0.941141550000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.058858450000000, 0.808969550000000, 0.250000000000000 ] mass: 35.453000 - symbol: O # 15 coordinates: [ 0.152011240000000, 0.517216780000000, 0.007312820000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.482783220000000, 0.634794460000000, 0.007312820000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.365205540000000, 0.847988760000000, 0.492687180000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.517216780000000, 0.365205540000000, 0.507312820000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.634794460000000, 0.152011240000000, 0.507312820000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.482783220000000, 0.634794460000000, 0.492687180000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.847988760000000, 0.482783220000000, 0.992687180000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.152011240000000, 0.517216780000000, 0.492687180000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.847988760000000, 0.482783220000000, 0.507312820000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.365205540000000, 0.847988760000000, 0.007312820000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.517216780000000, 0.365205540000000, 0.992687180000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.634794460000000, 0.152011240000000, 0.992687180000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.105924209478250, 0.061155370693073, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122310741645260, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179281993865476 ] # c*unit_cell: lattice: - [ 9.440712420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.720356200000000, 8.175896789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.577804990000000 ] # c points: - symbol: La # 1 coordinates: [ 0.091335320000000, 0.687024460000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.312975540000000, 0.404310860000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.687024460000000, 0.595689140000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.404310860000000, 0.091335320000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.908664680000000, 0.312975540000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.595689140000000, 0.908664680000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: U # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 7 - symbol: U # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.808969550000000, 0.750111090000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.249888910000000, 0.058858450000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.941141550000000, 0.191030450000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.191030450000000, 0.249888910000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.750111090000000, 0.941141550000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.058858450000000, 0.808969550000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.152011240000000, 0.517216780000000, 0.007312820000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.482783220000000, 0.634794460000000, 0.007312820000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.365205540000000, 0.847988760000000, 0.492687180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.517216780000000, 0.365205540000000, 0.507312820000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.634794460000000, 0.152011240000000, 0.507312820000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.482783220000000, 0.634794460000000, 0.492687180000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.847988760000000, 0.482783220000000, 0.992687180000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.152011240000000, 0.517216780000000, 0.492687180000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.847988760000000, 0.482783220000000, 0.507312820000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.365205540000000, 0.847988760000000, 0.007312820000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.517216780000000, 0.365205540000000, 0.992687180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.634794460000000, 0.152011240000000, 0.992687180000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.440712420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.720356200000000, 8.175896789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.155609979999999 ] # c points: - symbol: La # 1 coordinates: [ 0.091335320000000, 0.687024460000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.091335320000000, 0.687024460000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.312975540000000, 0.404310860000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.312975540000000, 0.404310860000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.687024460000000, 0.595689140000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.687024460000000, 0.595689140000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.404310860000000, 0.091335320000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.404310860000000, 0.091335320000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.908664680000000, 0.312975540000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.908664680000000, 0.312975540000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.595689140000000, 0.908664680000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.595689140000000, 0.908664680000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 11 - symbol: U # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125000000000000 ] mass: 238.028910 reduced_to: 15 - symbol: U # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625000000000000 ] mass: 238.028910 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.808969550000000, 0.750111090000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.808969550000000, 0.750111090000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.249888910000000, 0.058858450000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.249888910000000, 0.058858450000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.941141550000000, 0.191030450000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.941141550000000, 0.191030450000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.191030450000000, 0.249888910000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.191030450000000, 0.249888910000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.750111090000000, 0.941141550000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750111090000000, 0.941141550000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.058858450000000, 0.808969550000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.058858450000000, 0.808969550000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.152011240000000, 0.517216780000000, 0.003656410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.152011240000000, 0.517216780000000, 0.503656410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.482783220000000, 0.634794460000000, 0.003656410000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.482783220000000, 0.634794460000000, 0.503656410000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.365205540000000, 0.847988760000000, 0.246343590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.365205540000000, 0.847988760000000, 0.746343590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.517216780000000, 0.365205540000000, 0.253656410000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.517216780000000, 0.365205540000000, 0.753656410000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.634794460000000, 0.152011240000000, 0.253656410000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.634794460000000, 0.152011240000000, 0.753656410000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.482783220000000, 0.634794460000000, 0.246343590000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.482783220000000, 0.634794460000000, 0.746343590000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.847988760000000, 0.482783220000000, 0.496343590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.847988760000000, 0.482783220000000, 0.996343590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.152011240000000, 0.517216780000000, 0.246343590000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.152011240000000, 0.517216780000000, 0.746343590000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.847988760000000, 0.482783220000000, 0.253656410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.847988760000000, 0.482783220000000, 0.753656410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.365205540000000, 0.847988760000000, 0.003656410000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.365205540000000, 0.847988760000000, 0.503656410000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.517216780000000, 0.365205540000000, 0.496343590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.517216780000000, 0.365205540000000, 0.996343590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.634794460000000, 0.152011240000000, 0.496343590000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.634794460000000, 0.152011240000000, 0.996343590000000 ] mass: 15.999400 reduced_to: 51born_effective_charge:- # 1 (La) - 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[ 0.257405710952653, 4.949580419308014, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.579044930000000 ]- # 7 (U) - [ 6.095031540000000, 0.252451470000000, 0.000000000000000 ] - [ -0.252451470000000, 6.095031550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.931234560000000 ]- # 8 (U) - [ 6.095031540000000, 0.252451470000000, 0.000000000000000 ] - [ -0.252451470000000, 6.095031550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.931234560000000 ]- # 9 (Cl) - [ -1.768135890000000, 0.361697920000000, 0.000000000000000 ] - [ 0.396713130000000, -1.166411660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.474576250000000 ]- # 10 (Cl) - [ -0.988441099618441, 0.053443867879074, 0.000000000000000 ] - [ 0.088459076307836, -1.946106450381559, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.474576250000000 ]- # 11 (Cl) - [ -1.645244335445801, -0.467664602423867, 0.000000000000000 ] - [ -0.432649391820304, -1.289303214554200, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.474576250000000 ]- # 12 (Cl) - [ -1.768135890000000, 0.361697920000000, 0.000000000000000 ] - [ 0.396713130000000, -1.166411660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.474576250000000 ]- # 13 (Cl) - [ -0.988441099618441, 0.053443867879074, 0.000000000000000 ] - [ 0.088459076307836, -1.946106450381559, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.474576250000000 ]- # 14 (Cl) - [ -1.645244335445801, -0.467664602423867, 0.000000000000000 ] - [ -0.432649391820304, -1.289303214554200, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.474576250000000 ]- # 15 (O) - [ -2.515992470000000, -0.410496320000000, -0.691318790000000 ] - [ -0.457411360000000, -2.306031730000000, -0.495005780000000 ] - [ -0.806018990000000, -0.394526610000000, -2.707440100000000 ]- # 16 (O) - [ -2.734336964477845, 0.331350107500044, 0.774346976466085 ] - [ 0.284435067225391, -2.087687235522155, -0.351196744451496 ] - [ 0.744679560688940, -0.500769616235278, -2.707440100000000 ]- # 17 (O) - [ -1.982706865436082, 0.149518773633177, 0.083028186466085 ] - [ 0.102603731718110, -2.839317334563918, -0.846202524451495 ] - [ -0.061339429311060, -0.895296226235278, -2.707440100000000 ]- # 18 (O) - [ -2.734336964477845, 0.331350107500044, -0.774346976466085 ] - [ 0.284435067225391, -2.087687235522155, 0.351196744451496 ] - [ -0.744679560688940, 0.500769616235278, -2.707440100000000 ]- # 19 (O) - [ -1.982706865436082, 0.149518773633177, 0.083028186466085 ] - [ 0.102603731718110, -2.839317334563918, -0.846202524451495 ] - [ -0.061339429311060, -0.895296226235278, -2.707440100000000 ]- # 20 (O) - [ -2.734336964477845, 0.331350107500044, -0.774346976466085 ] - [ 0.284435067225391, -2.087687235522155, 0.351196744451496 ] - [ -0.744679560688940, 0.500769616235278, -2.707440100000000 ]- # 21 (O) - [ -2.515992470000000, -0.410496320000000, -0.691318790000000 ] - [ -0.457411360000000, -2.306031730000000, -0.495005780000000 ] - [ -0.806018990000000, -0.394526610000000, -2.707440100000000 ]- # 22 (O) - [ -2.515992470000000, -0.410496320000000, 0.691318790000000 ] - [ -0.457411360000000, -2.306031730000000, 0.495005780000000 ] - [ 0.806018990000000, 0.394526610000000, -2.707440100000000 ]- # 23 (O) - [ -2.515992470000000, -0.410496320000000, 0.691318790000000 ] - [ -0.457411360000000, -2.306031730000000, 0.495005780000000 ] - [ 0.806018990000000, 0.394526610000000, -2.707440100000000 ]- # 24 (O) - [ -1.982706865436082, 0.149518773633177, -0.083028186466085 ] - [ 0.102603731718110, -2.839317334563918, 0.846202524451495 ] - [ 0.061339429311060, 0.895296226235278, -2.707440100000000 ]- # 25 (O) - [ -2.734336964477845, 0.331350107500044, 0.774346976466085 ] - [ 0.284435067225391, -2.087687235522155, -0.351196744451496 ] - [ 0.744679560688940, -0.500769616235278, -2.707440100000000 ]- # 26 (O) - [ -1.982706865436082, 0.149518773633177, -0.083028186466085 ] - [ 0.102603731718110, -2.839317334563918, 0.846202524451495 ] - 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