# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f467391-84b8-4054-9e01-4ba5e622d69b/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 LiIO3 / Pna2_1 (33) / materials id 22994](https://mdr.nims.go.jp/datasets/8bf9d7d1-b4c2-4b33-8908-8bc2171f143c) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.253134570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.792356840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.203981050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.480869620000000, 0.410550730000000, 0.976074480000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.980869620000000, 0.089449270000000, 0.976074480000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.519130380000000, 0.589449270000000, 0.476074480000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.019130380000000, 0.910550730000000, 0.476074480000000 ] mass: 6.941000 - symbol: I # 5 coordinates: [ 0.183220280000000, 0.418276920000000, 0.512574980000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.816779720000000, 0.581723080000000, 0.012574980000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.683220280000000, 0.081723080000000, 0.512574980000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.316779720000000, 0.918276920000000, 0.012574980000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.351902740000000, 0.472891100000000, 0.679439150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.426849420000000, 0.136875030000000, 0.172381250000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.148097260000000, 0.972891100000000, 0.179439150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.573150580000000, 0.863124970000000, 0.672381250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.073150580000000, 0.636875030000000, 0.672381250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.648097260000000, 0.527108900000000, 0.179439150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.368920650000000, 0.661545790000000, 0.192730120000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.131079350000000, 0.161545790000000, 0.692730120000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.631079350000000, 0.338454210000000, 0.692730120000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.868920650000000, 0.838454210000000, 0.192730120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.851902740000000, 0.027108900000000, 0.679439150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.926849420000000, 0.363124970000000, 0.172381250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.108071485660886, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.172641297423934, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192160576756904 ] # c*unit_cell: lattice: - [ 9.253134570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.792356840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.203981050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.480869620000000, 0.410550730000000, 0.976074480000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.980869620000000, 0.089449270000000, 0.976074480000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.519130380000000, 0.589449270000000, 0.476074480000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.019130380000000, 0.910550730000000, 0.476074480000000 ] mass: 6.941000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.183220280000000, 0.418276920000000, 0.512574980000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.816779720000000, 0.581723080000000, 0.012574980000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.683220280000000, 0.081723080000000, 0.512574980000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.316779720000000, 0.918276920000000, 0.012574980000000 ] mass: 126.904470 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.351902740000000, 0.472891100000000, 0.679439150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.426849420000000, 0.136875030000000, 0.172381250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.148097260000000, 0.972891100000000, 0.179439150000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.573150580000000, 0.863124970000000, 0.672381250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.073150580000000, 0.636875030000000, 0.672381250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.648097260000000, 0.527108900000000, 0.179439150000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.368920650000000, 0.661545790000000, 0.192730120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.131079350000000, 0.161545790000000, 0.692730120000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.631079350000000, 0.338454210000000, 0.692730120000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.868920650000000, 0.838454210000000, 0.192730120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.851902740000000, 0.027108900000000, 0.679439150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.926849420000000, 0.363124970000000, 0.172381250000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.253134570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.584713680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.407962100000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.480869620000000, 0.205275365000000, 0.488037240000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.480869620000000, 0.705275365000000, 0.488037240000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.480869620000000, 0.205275365000000, 0.988037240000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.480869620000000, 0.705275365000000, 0.988037240000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.980869620000000, 0.044724635000000, 0.488037240000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.980869620000000, 0.544724635000000, 0.488037240000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.980869620000000, 0.044724635000000, 0.988037240000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.980869620000000, 0.544724635000000, 0.988037240000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.519130380000000, 0.294724635000000, 0.238037240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.519130380000000, 0.794724635000000, 0.238037240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.519130380000000, 0.294724635000000, 0.738037240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.519130380000000, 0.794724635000000, 0.738037240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.019130380000000, 0.455275365000000, 0.238037240000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.019130380000000, 0.955275365000000, 0.238037240000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.019130380000000, 0.455275365000000, 0.738037240000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.019130380000000, 0.955275365000000, 0.738037240000000 ] mass: 6.941000 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.183220280000000, 0.209138460000000, 0.256287490000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.183220280000000, 0.709138460000000, 0.256287490000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.183220280000000, 0.209138460000000, 0.756287490000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.183220280000000, 0.709138460000000, 0.756287490000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.816779720000000, 0.290861540000000, 0.006287490000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.816779720000000, 0.790861540000000, 0.006287490000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.816779720000000, 0.290861540000000, 0.506287490000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.816779720000000, 0.790861540000000, 0.506287490000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.683220280000000, 0.040861540000000, 0.256287490000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.683220280000000, 0.540861540000000, 0.256287490000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.683220280000000, 0.040861540000000, 0.756287490000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.683220280000000, 0.540861540000000, 0.756287490000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.316779720000000, 0.459138460000000, 0.006287490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.316779720000000, 0.959138460000000, 0.006287490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.316779720000000, 0.459138460000000, 0.506287490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.316779720000000, 0.959138460000000, 0.506287490000000 ] mass: 126.904470 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.351902740000000, 0.236445550000000, 0.339719575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.351902740000000, 0.736445550000000, 0.339719575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.351902740000000, 0.236445550000000, 0.839719575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.351902740000000, 0.736445550000000, 0.839719575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.426849420000000, 0.068437515000000, 0.086190625000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.426849420000000, 0.568437515000000, 0.086190625000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.426849420000000, 0.068437515000000, 0.586190625000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.426849420000000, 0.568437515000000, 0.586190625000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.148097260000000, 0.486445550000000, 0.089719575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.148097260000000, 0.986445550000000, 0.089719575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.148097260000000, 0.486445550000000, 0.589719575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.148097260000000, 0.986445550000000, 0.589719575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.573150580000000, 0.431562485000000, 0.336190625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.573150580000000, 0.931562485000000, 0.336190625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.573150580000000, 0.431562485000000, 0.836190625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.573150580000000, 0.931562485000000, 0.836190625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.073150580000000, 0.318437515000000, 0.336190625000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.073150580000000, 0.818437515000000, 0.336190625000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.073150580000000, 0.318437515000000, 0.836190625000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.073150580000000, 0.818437515000000, 0.836190625000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.648097260000000, 0.263554450000000, 0.089719575000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.648097260000000, 0.763554450000000, 0.089719575000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.648097260000000, 0.263554450000000, 0.589719575000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.648097260000000, 0.763554450000000, 0.589719575000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.368920650000000, 0.330772895000000, 0.096365060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.368920650000000, 0.830772895000000, 0.096365060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.368920650000000, 0.330772895000000, 0.596365060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.368920650000000, 0.830772895000000, 0.596365060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.131079350000000, 0.080772895000000, 0.346365060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.131079350000000, 0.580772895000000, 0.346365060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.131079350000000, 0.080772895000000, 0.846365060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.131079350000000, 0.580772895000000, 0.846365060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.631079350000000, 0.169227105000000, 0.346365060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.631079350000000, 0.669227105000000, 0.346365060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.631079350000000, 0.169227105000000, 0.846365060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.631079350000000, 0.669227105000000, 0.846365060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.868920650000000, 0.419227105000000, 0.096365060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.868920650000000, 0.919227105000000, 0.096365060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.868920650000000, 0.419227105000000, 0.596365060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.868920650000000, 0.919227105000000, 0.596365060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.851902740000000, 0.013554450000000, 0.339719575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.851902740000000, 0.513554450000000, 0.339719575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.851902740000000, 0.013554450000000, 0.839719575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.851902740000000, 0.513554450000000, 0.839719575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.926849420000000, 0.181562485000000, 0.086190625000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.926849420000000, 0.681562485000000, 0.086190625000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.926849420000000, 0.181562485000000, 0.586190625000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.926849420000000, 0.681562485000000, 0.586190625000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.445585700000000, 0.049354600000000, 0.104869600000000 ] - [ -0.214062760000000, 1.241549730000000, 0.159617490000000 ] - [ -0.012898690000000, -0.011463840000000, 1.064261470000000 ]- # 2 (Li) - [ 1.445585700000000, -0.049354600000000, 0.104869600000000 ] - [ 0.214062760000000, 1.241549730000000, -0.159617490000000 ] - [ -0.012898690000000, 0.011463840000000, 1.064261470000000 ]- # 3 (Li) - [ 1.445585700000000, 0.049354600000000, -0.104869600000000 ] - [ -0.214062760000000, 1.241549730000000, -0.159617490000000 ] - [ 0.012898690000000, 0.011463840000000, 1.064261470000000 ]- # 4 (Li) - [ 1.445585700000000, -0.049354600000000, -0.104869600000000 ] - [ 0.214062760000000, 1.241549730000000, 0.159617490000000 ] - [ 0.012898690000000, -0.011463840000000, 1.064261470000000 ]- # 5 (I) - [ 3.334829960000000, -0.099935810000000, 0.061443310000000 ] - [ 0.402767400000000, 3.830034630000001, -0.375487110000000 ] - [ -0.274289790000000, -0.087989810000000, 2.800420840000000 ]- # 6 (I) - [ 3.334829960000000, -0.099935810000000, -0.061443310000000 ] - [ 0.402767400000000, 3.830034630000001, 0.375487110000000 ] - [ 0.274289790000000, 0.087989810000000, 2.800420840000000 ]- # 7 (I) - [ 3.334829960000000, 0.099935810000000, 0.061443310000000 ] - [ -0.402767400000000, 3.830034630000001, 0.375487110000000 ] - [ -0.274289790000000, 0.087989810000000, 2.800420840000000 ]- # 8 (I) - [ 3.334829960000000, 0.099935810000000, -0.061443310000000 ] - [ -0.402767400000000, 3.830034630000001, -0.375487110000000 ] - [ 0.274289790000000, -0.087989810000000, 2.800420840000000 ]- # 9 (O) - [ -2.003565160000000, -0.286873380000000, -0.728483650000000 ] - [ -0.251891380000000, -1.202062010000000, -0.067120790000000 ] - [ -0.114919100000000, -0.048397050000000, -1.235054440000000 ]- # 10 (O) - [ -1.649046620000000, -0.597315680000000, -0.550030660000000 ] - [ -0.453468930000000, -1.649381560000000, -0.506566670000000 ] - [ -0.219868600000000, -0.165507110000000, -1.230314720000000 ]- # 11 (O) - [ -2.003565160000000, 0.286873380000000, 0.728483650000000 ] - [ 0.251891380000000, -1.202062010000000, -0.067120790000000 ] - [ 0.114919100000000, -0.048397050000000, -1.235054440000000 ]- # 12 (O) - [ -1.649046620000000, -0.597315680000000, 0.550030660000000 ] - [ -0.453468930000000, -1.649381560000000, 0.506566670000000 ] - [ 0.219868600000000, 0.165507110000000, -1.230314720000000 ]- # 13 (O) - [ -1.649046620000000, 0.597315680000000, 0.550030660000000 ] - [ 0.453468930000000, -1.649381560000000, -0.506566670000000 ] - [ 0.219868600000000, -0.165507110000000, -1.230314720000000 ]- # 14 (O) - [ -2.003565160000000, -0.286873380000000, 0.728483650000000 ] - [ -0.251891380000000, -1.202062010000000, 0.067120790000000 ] - [ 0.114919100000000, 0.048397050000000, -1.235054440000000 ]- # 15 (O) - [ -1.127803890000000, 0.126475220000000, -0.115686640000000 ] - [ 0.237921180000000, -2.220140770000000, 1.056949540000000 ] - [ 0.140683320000000, 0.417598670000000, -1.399313140000000 ]- # 16 (O) - [ -1.127803890000000, -0.126475220000000, 0.115686640000000 ] - 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