# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02b5e41b-0124-4b62-9a0d-24e4d05cba00/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 NaYP2O7 / P2_1 (4) / materials id 9427](https://mdr.nims.go.jp/datasets/9d2db43b-386e-443d-80f4-9a7af7b755ec) ## 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: - [ 7.059879220000000, 0.000000000000000, -0.003428280000000 ] # a - [ 0.000000000000000, 5.366771700000000, 0.000000000000000 ] # b - [ -3.026755820000000, 0.000000000000000, 8.146155790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.970471190000000, 0.771624620000000, 0.769020870000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.029528810000000, 0.271624620000000, 0.230979130000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.363570930000000, 0.129532580000000, 0.772758220000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.636429070000000, 0.629532580000000, 0.227241780000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.974481360000000, 0.237173850000000, 0.792903640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.025518640000000, 0.737173850000000, 0.207096360000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.640014420000000, 0.016432120000000, 0.667232660000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.359985580000000, 0.516432120000000, 0.332767340000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.494046860000000, 0.189676190000000, 0.188677500000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.505953140000000, 0.689676190000000, 0.811322500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.280290040000000, 0.545749570000000, 0.027592730000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.719709960000000, 0.045749570000000, 0.972407270000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.127183820000000, 0.541102650000000, 0.489899360000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.872816180000000, 0.041102650000000, 0.510100640000000 ] mass: 15.999400 - symbol: Na # 15 coordinates: [ 0.834592590000000, 0.489974770000000, 0.948008180000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.165407410000000, 0.989974770000000, 0.051991820000000 ] mass: 22.989769 - symbol: P # 17 coordinates: [ 0.874897950000000, 0.014174080000000, 0.683993510000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.125102050000000, 0.514174080000000, 0.316006490000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.551756210000000, 0.968817470000000, 0.813442770000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.448243790000000, 0.468817470000000, 0.186557230000000 ] mass: 30.973762 - symbol: Y # 21 coordinates: [ 0.207058660000000, 0.493442170000000, 0.753013430000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.792941340000000, 0.993442170000000, 0.246986570000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.141671044119887, 0.000000000000000, 0.052638774456257 ] # a* - [ 0.000000000000000, 0.186331756948036, 0.000000000000000 ] # b* - [ 0.000059621743023, 0.000000000000000, 0.122779441768777 ] # c*unit_cell: lattice: - [ 7.059879220000000, 0.000000000000000, -0.003428280000000 ] # a - [ 0.000000000000000, 5.366771700000000, 0.000000000000000 ] # b - [ -3.026755820000000, 0.000000000000000, 8.146155790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.970471190000000, 0.771624620000000, 0.769020870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.029528810000000, 0.271624620000000, 0.230979130000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.363570930000000, 0.129532580000000, 0.772758220000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.636429070000000, 0.629532580000000, 0.227241780000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.974481360000000, 0.237173850000000, 0.792903640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.025518640000000, 0.737173850000000, 0.207096360000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.640014420000000, 0.016432120000000, 0.667232660000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.359985580000000, 0.516432120000000, 0.332767340000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.494046860000000, 0.189676190000000, 0.188677500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.505953140000000, 0.689676190000000, 0.811322500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.280290040000000, 0.545749570000000, 0.027592730000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.719709960000000, 0.045749570000000, 0.972407270000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.127183820000000, 0.541102650000000, 0.489899360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.872816180000000, 0.041102650000000, 0.510100640000000 ] mass: 15.999400 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.834592590000000, 0.489974770000000, 0.948008180000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.165407410000000, 0.989974770000000, 0.051991820000000 ] mass: 22.989769 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.874897950000000, 0.014174080000000, 0.683993510000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.125102050000000, 0.514174080000000, 0.316006490000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.551756210000000, 0.968817470000000, 0.813442770000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.448243790000000, 0.468817470000000, 0.186557230000000 ] mass: 30.973762 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.207058660000000, 0.493442170000000, 0.753013430000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.792941340000000, 0.993442170000000, 0.246986570000000 ] mass: 88.905850 reduced_to: 22supercell: lattice: - [ 14.119758440000000, 0.000000000000000, -0.006856560000000 ] # a - [ 0.000000000000000, 10.733543400000000, 0.000000000000000 ] # b - [ -3.026755820000000, 0.000000000000000, 8.146155790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.485235595000000, 0.385812310000000, 0.769020870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.985235595000000, 0.385812310000000, 0.769020870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.485235595000000, 0.885812310000000, 0.769020870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.985235595000000, 0.885812310000000, 0.769020870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.014764405000000, 0.135812310000000, 0.230979130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.514764405000000, 0.135812310000000, 0.230979130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.014764405000000, 0.635812310000000, 0.230979130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.514764405000000, 0.635812310000000, 0.230979130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.181785465000000, 0.064766290000000, 0.772758220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.681785465000000, 0.064766290000000, 0.772758220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.181785465000000, 0.564766290000000, 0.772758220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.681785465000000, 0.564766290000000, 0.772758220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.318214535000000, 0.314766290000000, 0.227241780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.818214535000000, 0.314766290000000, 0.227241780000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 24 coordinates: [ 0.512759320000000, 0.868586925000000, 0.207096360000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.320007210000000, 0.008216060000000, 0.667232660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.820007210000000, 0.008216060000000, 0.667232660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.320007210000000, 0.508216060000000, 0.667232660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.820007210000000, 0.508216060000000, 0.667232660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.179992790000000, 0.258216060000000, 0.332767340000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.679992790000000, 0.258216060000000, 0.332767340000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.179992790000000, 0.758216060000000, 0.332767340000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.679992790000000, 0.758216060000000, 0.332767340000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.247023430000000, 0.094838095000000, 0.188677500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.747023430000000, 0.094838095000000, 0.188677500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.247023430000000, 0.594838095000000, 0.188677500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.747023430000000, 0.594838095000000, 0.188677500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.252976570000000, 0.344838095000000, 0.811322500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.752976570000000, 0.344838095000000, 0.811322500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.252976570000000, 0.844838095000000, 0.811322500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.752976570000000, 0.844838095000000, 0.811322500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.140145020000000, 0.272874785000000, 0.027592730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.640145020000000, 0.272874785000000, 0.027592730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.140145020000000, 0.772874785000000, 0.027592730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.640145020000000, 0.772874785000000, 0.027592730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.359854980000000, 0.022874785000000, 0.972407270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.859854980000000, 0.022874785000000, 0.972407270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.359854980000000, 0.522874785000000, 0.972407270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.859854980000000, 0.522874785000000, 0.972407270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.063591910000000, 0.270551325000000, 0.489899360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.563591910000000, 0.270551325000000, 0.489899360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.063591910000000, 0.770551325000000, 0.489899360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.563591910000000, 0.770551325000000, 0.489899360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.436408090000000, 0.020551325000000, 0.510100640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.936408090000000, 0.020551325000000, 0.510100640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.436408090000000, 0.520551325000000, 0.510100640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.936408090000000, 0.520551325000000, 0.510100640000000 ] mass: 15.999400 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.417296295000000, 0.244987385000000, 0.948008180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.917296295000000, 0.244987385000000, 0.948008180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.417296295000000, 0.744987385000000, 0.948008180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.917296295000000, 0.744987385000000, 0.948008180000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.082703705000000, 0.494987385000000, 0.051991820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.582703705000000, 0.494987385000000, 0.051991820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.082703705000000, 0.994987385000000, 0.051991820000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.582703705000000, 0.994987385000000, 0.051991820000000 ] mass: 22.989769 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.437448975000000, 0.007087040000000, 0.683993510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.937448975000000, 0.007087040000000, 0.683993510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.437448975000000, 0.507087040000000, 0.683993510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.937448975000000, 0.507087040000000, 0.683993510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.062551025000000, 0.257087040000000, 0.316006490000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.562551025000000, 0.257087040000000, 0.316006490000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.062551025000000, 0.757087040000000, 0.316006490000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.562551025000000, 0.757087040000000, 0.316006490000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.275878105000000, 0.484408735000000, 0.813442770000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.775878105000000, 0.484408735000000, 0.813442770000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.275878105000000, 0.984408735000000, 0.813442770000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.775878105000000, 0.984408735000000, 0.813442770000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.224121895000000, 0.234408735000000, 0.186557230000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.724121895000000, 0.234408735000000, 0.186557230000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.224121895000000, 0.734408735000000, 0.186557230000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.724121895000000, 0.734408735000000, 0.186557230000000 ] mass: 30.973762 reduced_to: 77 - symbol: Y # 81 coordinates: [ 0.103529330000000, 0.246721085000000, 0.753013430000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 82 coordinates: [ 0.603529330000000, 0.246721085000000, 0.753013430000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 83 coordinates: [ 0.103529330000000, 0.746721085000000, 0.753013430000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 84 coordinates: [ 0.603529330000000, 0.746721085000000, 0.753013430000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 85 coordinates: [ 0.396470670000000, 0.496721085000000, 0.246986570000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 86 coordinates: [ 0.896470670000000, 0.496721085000000, 0.246986570000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 87 coordinates: [ 0.396470670000000, 0.996721085000000, 0.246986570000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 88 coordinates: [ 0.896470670000000, 0.996721085000000, 0.246986570000000 ] mass: 88.905850 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.659549500000000, 0.675779720000000, -0.157276190000000 ] - [ 0.724961730000000, -2.255511820000000, 0.377452300000000 ] - [ -0.014716880000000, 0.390076410000000, -1.317975310000000 ]- # 2 (O) - [ -1.659549500000000, -0.675779720000000, -0.157276190000000 ] - [ -0.724961730000000, -2.255511820000000, -0.377452300000000 ] - [ -0.014716880000000, -0.390076410000000, -1.317975310000000 ]- # 3 (O) - [ -2.033553840000000, 0.942982710000000, -0.225313940000000 ] - [ 0.892254530000000, -2.191124540000000, 0.203086670000000 ] - [ -0.346575960000000, 0.247130050000000, -1.024816240000000 ]- # 4 (O) - [ -2.033553840000000, -0.942982710000000, -0.225313940000000 ] - [ -0.892254530000000, -2.191124540000000, -0.203086670000000 ] - [ -0.346575960000000, -0.247130050000000, -1.024816240000000 ]- # 5 (O) - [ -1.704256980000000, -0.657968190000000, -0.154846670000000 ] - [ -0.618104970000000, -2.137013970000000, -0.436505280000000 ] - [ -0.003874210000000, -0.393390590000000, -1.395616930000000 ]- # 6 (O) - [ -1.704256980000000, 0.657968190000000, -0.154846670000000 ] - [ 0.618104970000000, -2.137013970000000, 0.436505280000000 ] - [ -0.003874210000000, 0.393390590000000, -1.395616930000000 ]- # 7 (O) - [ -2.981396630000000, -0.181877510000000, 0.720129490000000 ] - [ -0.112377300000000, -0.904934970000000, 0.095241200000000 ] - [ 0.787580900000000, 0.093519560000000, -1.418949390000000 ]- # 8 (O) - [ -2.981396630000000, 0.181877510000000, 0.720129490000000 ] - [ 0.112377300000000, -0.904934970000000, -0.095241200000000 ] - [ 0.787580900000000, -0.093519560000000, -1.418949390000000 ]- # 9 (O) - [ -1.714837960000000, 0.731850810000000, -0.123770350000000 ] - [ 0.641431550000000, -2.326337610000000, 0.126471140000000 ] - 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[ 0.541826670000000, -0.050641020000000, -3.271979590000001 ]- # 15 (Na) - [ 1.145672700000000, -0.018886490000000, -0.068809690000000 ] - [ -0.041277260000000, 1.156576930000000, -0.018806910000000 ] - [ -0.027214110000000, 0.009211870000000, 1.119249050000000 ]- # 16 (Na) - [ 1.145672700000000, 0.018886490000000, -0.068809690000000 ] - [ 0.041277260000000, 1.156576930000000, 0.018806910000000 ] - [ -0.027214110000000, -0.009211870000000, 1.119249050000000 ]- # 17 (P) - [ 3.791335720000000, 0.024272670000000, 0.355283840000000 ] - [ 0.041096920000000, 3.412447550000000, 0.044834610000000 ] - [ -0.845114190000000, -0.096764580000000, 3.666032780000001 ]- # 18 (P) - [ 3.791335720000000, -0.024272670000000, 0.355283840000000 ] - [ -0.041096920000000, 3.412447550000001, -0.044834610000000 ] - [ -0.845114190000000, 0.096764580000000, 3.666032780000001 ]- # 19 (P) - [ 3.885481100000000, 0.303945370000000, -0.519002040000000 ] - [ -0.336551380000000, 3.469747710000000, -0.073779990000000 ] - 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