# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45b2ad78-b04f-4a54-afe7-5a36b1d09a43/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 LaTiNO2 / P2_1 (4) / materials id 775918](https://mdr.nims.go.jp/datasets/fc7e38d4-017f-4a5e-9cf6-e9eb7fd8cd5a) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.503014100000000, 0.000000000000000, -0.019900970000000 ] # a - [ 0.000000000000000, 5.518267160000000, 0.000000000000000 ] # b - [ -0.041248420000000, 0.000000000000000, 7.963974810000000 ] # c points: - symbol: La # 1 coordinates: [ 0.750030580000000, 0.486865350000000, 0.258383480000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.749865840000000, 0.496172680000000, 0.742375820000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.249969420000000, 0.986865350000000, 0.741616520000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.250134160000000, 0.996172680000000, 0.257624180000000 ] mass: 138.905470 - symbol: Ti # 5 coordinates: [ 0.263151620000000, 0.491930990000000, 0.496553140000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.248162480000000, 0.492364990000000, 0.013211200000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.736848380000000, 0.991930990000000, 0.503446860000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.751837520000000, 0.992364990000000, 0.986788800000000 ] mass: 47.867000 - symbol: N # 9 coordinates: [ 0.546023170000000, 0.708908440000000, 0.487756740000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.243368100000000, 0.476514010000000, 0.246737620000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.453976830000000, 0.208908440000000, 0.512243260000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.756631900000000, 0.976514010000000, 0.753262380000000 ] mass: 14.006700 - symbol: O # 13 coordinates: [ 0.448264790000000, 0.802636280000000, 0.013197530000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.053510010000000, 0.813623010000000, 0.488188980000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.942869200000000, 0.693842220000000, 0.013146540000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.236248250000000, 0.537083020000000, 0.752411840000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.551735210000000, 0.302636280000000, 0.986802470000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.946489990000000, 0.313623010000000, 0.511811020000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.057130800000000, 0.193842220000000, 0.986853460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.763751750000000, 0.037083020000000, 0.247588160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.181722000480369, 0.000000000000000, 0.000941206568062 ] # a* - [ 0.000000000000000, 0.181216307765715, 0.000000000000000 ] # b* - [ 0.000454100391598, 0.000000000000000, 0.125567791810190 ] # c*unit_cell: lattice: - [ 5.503014100000000, 0.000000000000000, -0.019900970000000 ] # a - [ 0.000000000000000, 5.518267160000000, 0.000000000000000 ] # b - [ -0.041248420000000, 0.000000000000000, 7.963974810000000 ] # c points: - symbol: La # 1 coordinates: [ 0.750030580000000, 0.486865350000000, 0.258383480000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.749865840000000, 0.496172680000000, 0.742375820000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.249969420000000, 0.986865350000000, 0.741616520000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.250134160000000, 0.996172680000000, 0.257624180000000 ] mass: 138.905470 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.263151620000000, 0.491930990000000, 0.496553140000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.248162480000000, 0.492364990000000, 0.013211200000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.736848380000000, 0.991930990000000, 0.503446860000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.751837520000000, 0.992364990000000, 0.986788800000000 ] mass: 47.867000 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.546023170000000, 0.708908440000000, 0.487756740000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.243368100000000, 0.476514010000000, 0.246737620000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.453976830000000, 0.208908440000000, 0.512243260000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.756631900000000, 0.976514010000000, 0.753262380000000 ] mass: 14.006700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.448264790000000, 0.802636280000000, 0.013197530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.053510010000000, 0.813623010000000, 0.488188980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.942869200000000, 0.693842220000000, 0.013146540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.236248250000000, 0.537083020000000, 0.752411840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.551735210000000, 0.302636280000000, 0.986802470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.946489990000000, 0.313623010000000, 0.511811020000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.057130800000000, 0.193842220000000, 0.986853460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.763751750000000, 0.037083020000000, 0.247588160000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.006028199999999, 0.000000000000000, -0.039801940000000 ] # a - [ 0.000000000000000, 11.036534319999999, 0.000000000000000 ] # b - [ -0.041248420000000, 0.000000000000000, 7.963974810000000 ] # c points: - symbol: La # 1 coordinates: [ 0.375015290000000, 0.243432675000000, 0.258383480000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.875015290000000, 0.243432675000000, 0.258383480000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.375015290000000, 0.743432675000000, 0.258383480000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.875015290000000, 0.743432675000000, 0.258383480000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.374932920000000, 0.248086340000000, 0.742375820000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.874932920000000, 0.248086340000000, 0.742375820000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.374932920000000, 0.748086340000000, 0.742375820000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.874932920000000, 0.748086340000000, 0.742375820000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.124984710000000, 0.493432675000000, 0.741616520000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.624984710000000, 0.493432675000000, 0.741616520000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.124984710000000, 0.993432675000000, 0.741616520000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.624984710000000, 0.993432675000000, 0.741616520000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.125067080000000, 0.498086340000000, 0.257624180000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.625067080000000, 0.498086340000000, 0.257624180000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.125067080000000, 0.998086340000000, 0.257624180000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.625067080000000, 0.998086340000000, 0.257624180000000 ] mass: 138.905470 reduced_to: 13 - symbol: Ti # 17 coordinates: [ 0.131575810000000, 0.245965495000000, 0.496553140000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.631575810000000, 0.245965495000000, 0.496553140000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.131575810000000, 0.745965495000000, 0.496553140000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.631575810000000, 0.745965495000000, 0.496553140000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.124081240000000, 0.246182495000000, 0.013211200000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.624081240000000, 0.246182495000000, 0.013211200000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.124081240000000, 0.746182495000000, 0.013211200000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.624081240000000, 0.746182495000000, 0.013211200000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 25 coordinates: [ 0.368424190000000, 0.495965495000000, 0.503446860000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.868424190000000, 0.495965495000000, 0.503446860000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.368424190000000, 0.995965495000000, 0.503446860000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.868424190000000, 0.995965495000000, 0.503446860000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.375918760000000, 0.496182495000000, 0.986788800000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.875918760000000, 0.496182495000000, 0.986788800000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.375918760000000, 0.996182495000000, 0.986788800000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 32 coordinates: [ 0.875918760000000, 0.996182495000000, 0.986788800000000 ] mass: 47.867000 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.273011585000000, 0.354454220000000, 0.487756740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.773011585000000, 0.354454220000000, 0.487756740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.273011585000000, 0.854454220000000, 0.487756740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.773011585000000, 0.854454220000000, 0.487756740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.121684050000000, 0.238257005000000, 0.246737620000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.621684050000000, 0.238257005000000, 0.246737620000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.121684050000000, 0.738257005000000, 0.246737620000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.621684050000000, 0.738257005000000, 0.246737620000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.226988415000000, 0.104454220000000, 0.512243260000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.726988415000000, 0.104454220000000, 0.512243260000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.226988415000000, 0.604454220000000, 0.512243260000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.726988415000000, 0.604454220000000, 0.512243260000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.378315950000000, 0.488257005000000, 0.753262380000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.878315950000000, 0.488257005000000, 0.753262380000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.378315950000000, 0.988257005000000, 0.753262380000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.878315950000000, 0.988257005000000, 0.753262380000000 ] mass: 14.006700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.224132395000000, 0.401318140000000, 0.013197530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.724132395000000, 0.401318140000000, 0.013197530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.224132395000000, 0.901318140000000, 0.013197530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.724132395000000, 0.901318140000000, 0.013197530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.026755005000000, 0.406811505000000, 0.488188980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.526755005000000, 0.406811505000000, 0.488188980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.026755005000000, 0.906811505000000, 0.488188980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.526755005000000, 0.906811505000000, 0.488188980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.471434600000000, 0.346921110000000, 0.013146540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.971434600000000, 0.346921110000000, 0.013146540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.471434600000000, 0.846921110000000, 0.013146540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.971434600000000, 0.846921110000000, 0.013146540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.118124125000000, 0.268541510000000, 0.752411840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.618124125000000, 0.268541510000000, 0.752411840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.118124125000000, 0.768541510000000, 0.752411840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.618124125000000, 0.768541510000000, 0.752411840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.275867605000000, 0.151318140000000, 0.986802470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.775867605000000, 0.151318140000000, 0.986802470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.275867605000000, 0.651318140000000, 0.986802470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.775867605000000, 0.651318140000000, 0.986802470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.473244995000000, 0.156811505000000, 0.511811020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.973244995000000, 0.156811505000000, 0.511811020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.473244995000000, 0.656811505000000, 0.511811020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.973244995000000, 0.656811505000000, 0.511811020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.028565400000000, 0.096921110000000, 0.986853460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.528565400000000, 0.096921110000000, 0.986853460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.028565400000000, 0.596921110000000, 0.986853460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.528565400000000, 0.596921110000000, 0.986853460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.381875875000000, 0.018541510000000, 0.247588160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.881875875000000, 0.018541510000000, 0.247588160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.381875875000000, 0.518541510000000, 0.247588160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.881875875000000, 0.518541510000000, 0.247588160000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (La) - [ 4.227272090000000, -0.063473980000000, -0.164900370000000 ] - [ -0.110149520000000, 4.106294640000000, 0.047968440000000 ] - [ -0.240284380000000, 0.042633250000000, 4.518738260000000 ]- # 2 (La) - [ 3.976171950000000, -0.038075790000000, -0.107409260000000 ] - [ 0.007966810000000, 4.255392230000000, 0.041252860000000 ] - [ -0.066960600000000, 0.088746460000000, 4.579563400000000 ]- # 3 (La) - [ 4.227272090000000, 0.063473980000000, -0.164900370000000 ] - [ 0.110149520000000, 4.106294640000000, -0.047968440000000 ] - [ -0.240284380000000, -0.042633250000000, 4.518738260000000 ]- # 4 (La) - [ 3.976171950000000, 0.038075790000000, -0.107409260000000 ] - [ -0.007966810000000, 4.255392230000000, -0.041252860000000 ] - [ -0.066960600000000, -0.088746460000000, 4.579563400000000 ]- # 5 (Ti) - [ 6.004054080000000, 0.006754410000000, 0.205221360000000 ] - [ 0.494005780000000, 7.329712150000000, -0.160678000000000 ] - [ 0.472031670000000, 0.054475600000000, 6.470112840000000 ]- # 6 (Ti) - [ 5.817740250000000, 0.323791760000000, 0.222278250000000 ] - [ -0.334219740000000, 5.818063550000000, 0.003990930000000 ] - [ -0.016556490000000, -0.065234650000000, 7.351807660000000 ]- # 7 (Ti) - [ 6.004054080000000, -0.006754410000000, 0.205221360000000 ] - [ -0.494005780000000, 7.329712150000000, 0.160678000000000 ] - [ 0.472031670000000, -0.054475600000000, 6.470112840000000 ]- # 8 (Ti) - [ 5.817740250000000, -0.323791760000000, 0.222278250000000 ] - [ 0.334219740000000, 5.818063550000000, -0.003990930000000 ] - [ -0.016556490000000, 0.065234650000000, 7.351807660000000 ]- # 9 (N) - [ -3.826414930000000, -1.417544690000000, -0.101495950000000 ] - [ -2.213696370000000, -5.884183030000000, -0.312294280000000 ] - [ -0.556225100000000, -0.801696090000000, -3.164619670000000 ]- # 10 (N) - [ -2.748217090000000, -0.041100230000000, -0.674389940000000 ] - [ -0.008348730000000, -2.750635910000000, 0.177026410000000 ] - [ -0.169556310000000, 0.142174400000000, -6.711068290000000 ]- # 11 (N) - [ -3.826414930000000, 1.417544690000000, -0.101495950000000 ] - [ 2.213696370000000, -5.884183030000000, 0.312294280000000 ] - [ -0.556225100000000, 0.801696090000000, -3.164619670000000 ]- # 12 (N) - [ -2.748217090000000, 0.041100230000000, -0.674389940000000 ] - [ 0.008348730000000, -2.750635910000000, -0.177026410000000 ] - [ -0.169556310000000, -0.142174400000000, -6.711068290000000 ]- # 13 (O) - [ -3.353093050000000, -1.109567900000000, 0.309745690000000 ] - [ -1.162525380000000, -3.377094220000000, 0.105293400000000 ] - [ 0.857074180000000, 0.600788040000000, -2.737623530000000 ]- # 14 (O) - [ -4.010377740000000, 1.070899340000000, 0.258134040000000 ] - [ 0.696008100000000, -3.170196110000000, 0.035887770000000 ] - [ 0.336212250000000, -0.074217360000000, -2.960913350000000 ]- # 15 (O) - [ -3.585013110000000, 1.482647100000000, -0.239303320000000 ] - [ 1.349578770000000, -3.613273940000000, 0.388318050000000 ] - [ -0.660038550000000, 0.901804390000000, -2.707919210000000 ]- # 16 (O) - [ -2.502122440000000, -0.033779100000000, 0.292119500000000 ] - 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