# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fab0d70-81c7-43fd-b526-4f68c3085bfb/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 Na3PO4 / Pm (6) / materials id 674333](https://mdr.nims.go.jp/datasets/90964f9e-2c66-4c1a-83a1-94808d04875b) ## 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: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.458459140000000, -0.000000050000000, 0.041888460000000 ] # a - [ -0.000000060000000, 6.819986780000000, 0.000000240000000 ] # b - [ -0.045134150000000, 0.000000220000000, 5.891619410000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.505924470000000, 0.755762500000000, 0.068714580000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.508397700000000, 0.500000110000000, 0.602714030000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.005911040000000, 0.744236360000000, 0.426003660000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.005911060000000, 0.255763600000000, 0.426003990000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.505924480000000, 0.244237550000000, 0.068714250000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.008432590000000, 0.999999900000000, 0.892029000000000 ] mass: 22.989769 - symbol: P # 7 coordinates: [ 0.998893020000000, 0.500000020000000, 0.929228510000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.498896330000000, 0.999999990000000, 0.565468040000000 ] mass: 30.973762 - symbol: O # 9 coordinates: [ 0.588850550000000, 0.999999960000000, 0.816442580000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.714658630000000, 0.500000080000000, 0.935462910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.594504620000000, 0.187598320000000, 0.442110370000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.594504720000000, 0.812401690000000, 0.442110360000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.088870440000000, 0.500000040000000, 0.678256470000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.094495270000000, 0.687595150000000, 0.052599390000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.094495190000000, 0.312404810000000, 0.052599410000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.214661970000000, 0.999999930000000, 0.559243650000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.183191114738800, 0.000000001562269, 0.001403379050122 ] # a* - [ 0.000000001385061, 0.146627850208238, -0.000000005464646 ] # b* - [ -0.001302459162428, -0.000000005984114, 0.169722642456430 ] # c*unit_cell: lattice: - [ 5.458459140000000, -0.000000050000000, 0.041888460000000 ] # a - [ -0.000000060000000, 6.819986780000000, 0.000000240000000 ] # b - [ -0.045134150000000, 0.000000220000000, 5.891619410000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.505924470000000, 0.755762500000000, 0.068714580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.508397700000000, 0.500000110000000, 0.602714030000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.005911040000000, 0.744236360000000, 0.426003660000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.005911060000000, 0.255763600000000, 0.426003990000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.505924480000000, 0.244237550000000, 0.068714250000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.008432590000000, 0.999999900000000, 0.892029000000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.998893020000000, 0.500000020000000, 0.929228510000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.498896330000000, 0.999999990000000, 0.565468040000000 ] mass: 30.973762 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.588850550000000, 0.999999960000000, 0.816442580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.714658630000000, 0.500000080000000, 0.935462910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.594504620000000, 0.187598320000000, 0.442110370000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.594504720000000, 0.812401690000000, 0.442110360000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.088870440000000, 0.500000040000000, 0.678256470000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.094495270000000, 0.687595150000000, 0.052599390000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.094495190000000, 0.312404810000000, 0.052599410000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.214661970000000, 0.999999930000000, 0.559243650000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 10.916918280000001, -0.000000100000000, 0.083776920000000 ] # a - [ -0.000000120000000, 13.639973560000000, 0.000000480000000 ] # b - [ -0.090268300000000, 0.000000440000000, 11.783238819999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.252962235000000, 0.377881250000000, 0.034357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.752962235000000, 0.377881250000000, 0.034357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.252962235000000, 0.877881250000000, 0.034357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.752962235000000, 0.877881250000000, 0.034357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.252962235000000, 0.377881250000000, 0.534357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.752962235000000, 0.377881250000000, 0.534357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.252962235000000, 0.877881250000000, 0.534357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.752962235000000, 0.877881250000000, 0.534357290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.254198850000000, 0.250000055000000, 0.301357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.754198850000000, 0.250000055000000, 0.301357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.254198850000000, 0.750000055000000, 0.301357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.754198850000000, 0.750000055000000, 0.301357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.254198850000000, 0.250000055000000, 0.801357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.754198850000000, 0.250000055000000, 0.801357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.254198850000000, 0.750000055000000, 0.801357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.754198850000000, 0.750000055000000, 0.801357015000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.002955520000000, 0.372118180000000, 0.213001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.502955520000000, 0.372118180000000, 0.213001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.002955520000000, 0.872118180000000, 0.213001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.502955520000000, 0.872118180000000, 0.213001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.002955520000000, 0.372118180000000, 0.713001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.502955520000000, 0.372118180000000, 0.713001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.002955520000000, 0.872118180000000, 0.713001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.502955520000000, 0.872118180000000, 0.713001830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.002955530000000, 0.127881800000000, 0.213001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.502955530000000, 0.127881800000000, 0.213001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.002955530000000, 0.627881800000000, 0.213001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.502955530000000, 0.627881800000000, 0.213001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.002955530000000, 0.127881800000000, 0.713001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.502955530000000, 0.127881800000000, 0.713001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.002955530000000, 0.627881800000000, 0.713001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.502955530000000, 0.627881800000000, 0.713001995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.252962240000000, 0.122118775000000, 0.034357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.752962240000000, 0.122118775000000, 0.034357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.252962240000000, 0.622118775000000, 0.034357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.752962240000000, 0.622118775000000, 0.034357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.252962240000000, 0.122118775000000, 0.534357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.752962240000000, 0.122118775000000, 0.534357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.252962240000000, 0.622118775000000, 0.534357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.752962240000000, 0.622118775000000, 0.534357125000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.004216295000000, 0.499999950000000, 0.446014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.504216295000000, 0.499999950000000, 0.446014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.004216295000000, 0.999999950000000, 0.446014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.504216295000000, 0.999999950000000, 0.446014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.004216295000000, 0.499999950000000, 0.946014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 46 coordinates: [ 0.504216295000000, 0.499999950000000, 0.946014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 47 coordinates: [ 0.004216295000000, 0.999999950000000, 0.946014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 48 coordinates: [ 0.504216295000000, 0.999999950000000, 0.946014500000000 ] mass: 22.989769 reduced_to: 41 - symbol: P # 49 coordinates: [ 0.499446510000000, 0.250000010000000, 0.464614255000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.999446510000000, 0.250000010000000, 0.464614255000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.499446510000000, 0.750000010000000, 0.464614255000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.999446510000000, 0.750000010000000, 0.464614255000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.499446510000000, 0.250000010000000, 0.964614255000000 ] mass: 30.973762 reduced_to: 49 - 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symbol: O # 72 coordinates: [ 0.794425275000000, 0.999999980000000, 0.908221290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.357329315000000, 0.250000040000000, 0.467731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.857329315000000, 0.250000040000000, 0.467731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.357329315000000, 0.750000040000000, 0.467731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.857329315000000, 0.750000040000000, 0.467731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.357329315000000, 0.250000040000000, 0.967731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.857329315000000, 0.250000040000000, 0.967731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.357329315000000, 0.750000040000000, 0.967731455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.857329315000000, 0.750000040000000, 0.967731455000000 ] mass: 15.999400 reduced_to: 73 - 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symbol: O # 90 coordinates: [ 0.797252360000000, 0.406200845000000, 0.221055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.297252360000000, 0.906200845000000, 0.221055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.797252360000000, 0.906200845000000, 0.221055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.297252360000000, 0.406200845000000, 0.721055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.797252360000000, 0.406200845000000, 0.721055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.297252360000000, 0.906200845000000, 0.721055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.797252360000000, 0.906200845000000, 0.721055180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.044435220000000, 0.250000020000000, 0.339128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.544435220000000, 0.250000020000000, 0.339128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.044435220000000, 0.750000020000000, 0.339128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.544435220000000, 0.750000020000000, 0.339128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.044435220000000, 0.250000020000000, 0.839128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.544435220000000, 0.250000020000000, 0.839128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.044435220000000, 0.750000020000000, 0.839128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.544435220000000, 0.750000020000000, 0.839128235000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.047247635000000, 0.343797575000000, 0.026299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.547247635000000, 0.343797575000000, 0.026299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.047247635000000, 0.843797575000000, 0.026299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.547247635000000, 0.843797575000000, 0.026299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.047247635000000, 0.343797575000000, 0.526299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.547247635000000, 0.343797575000000, 0.526299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.047247635000000, 0.843797575000000, 0.526299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.547247635000000, 0.843797575000000, 0.526299695000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.047247595000000, 0.156202405000000, 0.026299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.547247595000000, 0.156202405000000, 0.026299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.047247595000000, 0.656202405000000, 0.026299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.547247595000000, 0.656202405000000, 0.026299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.047247595000000, 0.156202405000000, 0.526299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.547247595000000, 0.156202405000000, 0.526299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.047247595000000, 0.656202405000000, 0.526299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.547247595000000, 0.656202405000000, 0.526299705000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.107330985000000, 0.499999965000000, 0.279621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.607330985000000, 0.499999965000000, 0.279621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.107330985000000, 0.999999965000000, 0.279621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.607330985000000, 0.999999965000000, 0.279621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.107330985000000, 0.499999965000000, 0.779621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.607330985000000, 0.499999965000000, 0.779621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.107330985000000, 0.999999965000000, 0.779621825000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.607330985000000, 0.999999965000000, 0.779621825000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Na) - [ 1.033239460000000, -0.040407140000000, -0.023260360000000 ] - [ 0.025226000000000, 0.957430300000000, 0.055878800000000 ] - [ 0.001487710000000, -0.010721280000000, 1.077681210000000 ]- # 2 (Na) - [ 1.075218920000000, 0.000000000000000, 0.050213240000000 ] - [ 0.000000000000000, 1.153788980000000, -0.000000010000000 ] - [ -0.000678200000000, 0.000000010000000, 0.942778970000000 ]- # 3 (Na) - [ 1.032895050000000, 0.040543130000000, 0.022073330000000 ] - [ -0.026099090000000, 0.957415530000000, 0.055461680000000 ] - [ -0.001605950000000, -0.010068710000000, 1.077904870000000 ]- # 4 (Na) - [ 1.032895051206439, -0.040543129780680, 0.022073326098726 ] - 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