# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1cbdff64-0a47-46a2-a4f3-4a9a8d3aeee6/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 LiScP2O7 / P2_1 (4) / materials id 10517](https://mdr.nims.go.jp/datasets/1bbf883f-2324-43dc-994e-940f54e7e9e8) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.947336790000000, 0.000000000000000, -0.029776590000000 ] # a - [ 0.000000000000000, 8.398371310000000, 0.000000000000000 ] # b - [ -2.315531010000000, 0.000000000000000, 6.668440900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.818468640000000, 0.645816400000000, 0.341013460000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.181531360000000, 0.145816400000000, 0.658986540000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.050638810000000, 0.672997670000000, 0.865167920000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.601136920000000, 0.843285390000000, 0.764664220000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.398863080000000, 0.343285390000000, 0.235335780000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.799325230000000, 0.463811490000000, 0.507454010000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.200674770000000, 0.963811490000000, 0.492545990000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.396775870000000, 0.321677920000000, 0.591963380000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.863347110000000, 0.796665760000000, 0.125365760000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.136652890000000, 0.296665760000000, 0.874634240000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.603224130000000, 0.821677920000000, 0.408036620000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.758109680000000, 0.163335410000000, 0.484899760000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.604360060000000, 0.566769560000000, 0.917089580000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.241890320000000, 0.663335410000000, 0.515100240000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.395639940000000, 0.066769560000000, 0.082910420000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.949361190000000, 0.172997670000000, 0.134832080000000 ] mass: 15.999400 - symbol: P # 17 coordinates: [ 0.403937450000000, 0.821160520000000, 0.532753490000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.789899700000000, 0.712678620000000, 0.922259580000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.210100300000000, 0.212678620000000, 0.077740420000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.596062550000000, 0.321160520000000, 0.467246510000000 ] mass: 30.973762 - symbol: Sc # 21 coordinates: [ 0.786457090000000, 0.998801260000000, 0.268086770000000 ] mass: 44.955912 - symbol: Sc # 22 coordinates: [ 0.213542910000000, 0.498801260000000, 0.731913230000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.202552270043314, 0.000000000000000, 0.070333691107795 ] # a* - [ 0.000000000000000, 0.119070705865230, 0.000000000000000 ] # b* - [ 0.000904456677220, 0.000000000000000, 0.150274151411210 ] # c*unit_cell: lattice: - [ 4.947336790000000, 0.000000000000000, -0.029776590000000 ] # a - [ 0.000000000000000, 8.398371310000000, 0.000000000000000 ] # b - [ -2.315531010000000, 0.000000000000000, 6.668440900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.818468640000000, 0.645816400000000, 0.341013460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.181531360000000, 0.145816400000000, 0.658986540000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.050638810000000, 0.672997670000000, 0.865167920000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.601136920000000, 0.843285390000000, 0.764664220000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.398863080000000, 0.343285390000000, 0.235335780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.799325230000000, 0.463811490000000, 0.507454010000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.200674770000000, 0.963811490000000, 0.492545990000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.396775870000000, 0.321677920000000, 0.591963380000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.863347110000000, 0.796665760000000, 0.125365760000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.136652890000000, 0.296665760000000, 0.874634240000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.603224130000000, 0.821677920000000, 0.408036620000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.758109680000000, 0.163335410000000, 0.484899760000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.604360060000000, 0.566769560000000, 0.917089580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.241890320000000, 0.663335410000000, 0.515100240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.395639940000000, 0.066769560000000, 0.082910420000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.949361190000000, 0.172997670000000, 0.134832080000000 ] mass: 15.999400 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.403937450000000, 0.821160520000000, 0.532753490000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.789899700000000, 0.712678620000000, 0.922259580000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.210100300000000, 0.212678620000000, 0.077740420000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.596062550000000, 0.321160520000000, 0.467246510000000 ] mass: 30.973762 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.786457090000000, 0.998801260000000, 0.268086770000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.213542910000000, 0.498801260000000, 0.731913230000000 ] mass: 44.955912 reduced_to: 22supercell: lattice: - [ 9.894673579999999, 0.000000000000000, -0.059553180000000 ] # a - [ 0.000000000000000, 8.398371310000000, 0.000000000000000 ] # b - [ -4.631062020000000, 0.000000000000000, 13.336881800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.409234320000000, 0.645816400000000, 0.170506730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.909234320000000, 0.645816400000000, 0.170506730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.409234320000000, 0.645816400000000, 0.670506730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.909234320000000, 0.645816400000000, 0.670506730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.090765680000000, 0.145816400000000, 0.329493270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.590765680000000, 0.145816400000000, 0.329493270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.090765680000000, 0.145816400000000, 0.829493270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.590765680000000, 0.145816400000000, 0.829493270000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.025319405000000, 0.672997670000000, 0.432583960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.525319405000000, 0.672997670000000, 0.432583960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.025319405000000, 0.672997670000000, 0.932583960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.525319405000000, 0.672997670000000, 0.932583960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.300568460000000, 0.843285390000000, 0.382332110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.800568460000000, 0.843285390000000, 0.382332110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.300568460000000, 0.843285390000000, 0.882332110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.800568460000000, 0.843285390000000, 0.882332110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.199431540000000, 0.343285390000000, 0.117667890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.699431540000000, 0.343285390000000, 0.117667890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.199431540000000, 0.343285390000000, 0.617667890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.699431540000000, 0.343285390000000, 0.617667890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.399662615000000, 0.463811490000000, 0.253727005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.899662615000000, 0.463811490000000, 0.253727005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.399662615000000, 0.463811490000000, 0.753727005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.899662615000000, 0.463811490000000, 0.753727005000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.100337385000000, 0.963811490000000, 0.246272995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.600337385000000, 0.963811490000000, 0.246272995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.100337385000000, 0.963811490000000, 0.746272995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.600337385000000, 0.963811490000000, 0.746272995000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.198387935000000, 0.321677920000000, 0.295981690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.698387935000000, 0.321677920000000, 0.295981690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.198387935000000, 0.321677920000000, 0.795981690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.698387935000000, 0.321677920000000, 0.795981690000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.431673555000000, 0.796665760000000, 0.062682880000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.931673555000000, 0.796665760000000, 0.062682880000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.431673555000000, 0.796665760000000, 0.562682880000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.931673555000000, 0.796665760000000, 0.562682880000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.068326445000000, 0.296665760000000, 0.437317120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.568326445000000, 0.296665760000000, 0.437317120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.068326445000000, 0.296665760000000, 0.937317120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.568326445000000, 0.296665760000000, 0.937317120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.301612065000000, 0.821677920000000, 0.204018310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.801612065000000, 0.821677920000000, 0.204018310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.301612065000000, 0.821677920000000, 0.704018310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.801612065000000, 0.821677920000000, 0.704018310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.379054840000000, 0.163335410000000, 0.242449880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.879054840000000, 0.163335410000000, 0.242449880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.379054840000000, 0.163335410000000, 0.742449880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.879054840000000, 0.163335410000000, 0.742449880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.302180030000000, 0.566769560000000, 0.458544790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.802180030000000, 0.566769560000000, 0.458544790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.302180030000000, 0.566769560000000, 0.958544790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.802180030000000, 0.566769560000000, 0.958544790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.120945160000000, 0.663335410000000, 0.257550120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.620945160000000, 0.663335410000000, 0.257550120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.120945160000000, 0.663335410000000, 0.757550120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.620945160000000, 0.663335410000000, 0.757550120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.197819970000000, 0.066769560000000, 0.041455210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.697819970000000, 0.066769560000000, 0.041455210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.197819970000000, 0.066769560000000, 0.541455210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.697819970000000, 0.066769560000000, 0.541455210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.474680595000000, 0.172997670000000, 0.067416040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.974680595000000, 0.172997670000000, 0.067416040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.474680595000000, 0.172997670000000, 0.567416040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.974680595000000, 0.172997670000000, 0.567416040000000 ] mass: 15.999400 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.201968725000000, 0.821160520000000, 0.266376745000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.701968725000000, 0.821160520000000, 0.266376745000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.201968725000000, 0.821160520000000, 0.766376745000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.701968725000000, 0.821160520000000, 0.766376745000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.394949850000000, 0.712678620000000, 0.461129790000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.894949850000000, 0.712678620000000, 0.461129790000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.394949850000000, 0.712678620000000, 0.961129790000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.894949850000000, 0.712678620000000, 0.961129790000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.105050150000000, 0.212678620000000, 0.038870210000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.605050150000000, 0.212678620000000, 0.038870210000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.105050150000000, 0.212678620000000, 0.538870210000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.605050150000000, 0.212678620000000, 0.538870210000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.298031275000000, 0.321160520000000, 0.233623255000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.798031275000000, 0.321160520000000, 0.233623255000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.298031275000000, 0.321160520000000, 0.733623255000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.798031275000000, 0.321160520000000, 0.733623255000000 ] mass: 30.973762 reduced_to: 77 - symbol: Sc # 81 coordinates: [ 0.393228545000000, 0.998801260000000, 0.134043385000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 82 coordinates: [ 0.893228545000000, 0.998801260000000, 0.134043385000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 83 coordinates: [ 0.393228545000000, 0.998801260000000, 0.634043385000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 84 coordinates: [ 0.893228545000000, 0.998801260000000, 0.634043385000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 85 coordinates: [ 0.106771455000000, 0.498801260000000, 0.365956615000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 86 coordinates: [ 0.606771455000000, 0.498801260000000, 0.365956615000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 87 coordinates: [ 0.106771455000000, 0.498801260000000, 0.865956615000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 88 coordinates: [ 0.606771455000000, 0.498801260000000, 0.865956615000000 ] mass: 44.955912 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.028589710000000, -0.034002780000000, 0.023308250000000 ] - [ 0.056091160000000, 1.124860620000000, -0.122328430000000 ] - [ -0.016893930000000, -0.124952730000000, 1.156851570000000 ]- # 2 (Li) - [ 1.028589710000000, 0.034002780000000, 0.023308250000000 ] - [ -0.056091160000000, 1.124860620000000, 0.122328430000000 ] - [ -0.016893930000000, 0.124952730000000, 1.156851570000000 ]- # 3 (O) - [ -2.634037220000000, 0.905890840000000, 0.724675970000000 ] - [ 0.772734790000000, -1.547578920000000, -0.514905330000000 ] - [ 0.445155990000000, -0.376263200000000, -1.272714010000000 ]- # 4 (O) - [ -1.228509610000000, 0.199931130000000, -0.603567220000000 ] - [ 0.247449770000000, -1.327387310000000, 0.574389750000000 ] - [ -0.605825850000000, 0.523118970000000, -2.601396700000000 ]- # 5 (O) - [ -1.228509610000000, -0.199931130000000, -0.603567220000000 ] - [ -0.247449770000000, -1.327387310000000, -0.574389750000000 ] - [ -0.605825850000000, -0.523118970000000, -2.601396700000000 ]- # 6 (O) - [ -1.958813600000000, -0.611938370000000, -0.529608120000000 ] - [ -0.710514740000000, -1.891527130000000, -0.368979800000000 ] - [ -0.525797520000000, -0.382425400000000, -1.430265570000000 ]- # 7 (O) - [ -1.958813600000000, 0.611938370000000, -0.529608120000000 ] - [ 0.710514740000000, -1.891527130000001, 0.368979800000000 ] - [ -0.525797520000000, 0.382425400000000, -1.430265570000000 ]- # 8 (O) - [ -2.279128610000000, 0.321948500000000, 0.790249950000000 ] - [ 0.439618590000000, -1.549612130000000, -0.467606830000000 ] - [ 0.886495900000000, -0.408386470000000, -1.544735620000000 ]- # 9 (O) - [ -1.161845910000000, 0.196971540000000, 0.268582380000000 ] - [ 0.354752740000000, -2.069707070000000, -1.068555010000000 ] - 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